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+develop-eggs/ +dist/ +downloads/ +eggs/ +.eggs/ +lib/ +lib64/ +parts/ +sdist/ +var/ +wheels/ +share/python-wheels/ +*.egg-info/ +.installed.cfg +*.egg +MANIFEST + +# PyInstaller +# Usually these files are written by a python script from a template +# before PyInstaller builds the exe, so as to inject date/other infos into it. +*.manifest +*.spec + +# Installer logs +pip-log.txt +pip-delete-this-directory.txt + +# Unit test / coverage reports +htmlcov/ +.tox/ +.nox/ +.coverage +.coverage.* +.cache +nosetests.xml +coverage.xml +*.cover +*.py,cover +.hypothesis/ +.pytest_cache/ +cover/ + +# Translations +*.mo +*.pot + +# Django stuff: +*.log +local_settings.py +db.sqlite3 +db.sqlite3-journal + +# Flask stuff: +instance/ +.webassets-cache + +# Scrapy stuff: +.scrapy + +# Sphinx documentation +docs/_build/ + +# PyBuilder +.pybuilder/ +target/ + +# Jupyter Notebook +.ipynb_checkpoints + +# IPython +profile_default/ +ipython_config.py + +# pyenv +# For a library or package, you might want to ignore these files since the code is +# intended to run in multiple environments; otherwise, check them in: +# .python-version + +# pipenv +# According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control. +# However, in case of collaboration, if having platform-specific dependencies or dependencies +# having no cross-platform support, pipenv may install dependencies that don't work, or not +# install all needed dependencies. +#Pipfile.lock + +# poetry +# Similar to Pipfile.lock, it is generally recommended to include poetry.lock in version control. +# This is especially recommended for binary packages to ensure reproducibility, and is more +# commonly ignored for libraries. +# https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control +#poetry.lock + +# pdm +# Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control. +#pdm.lock +# pdm stores project-wide configurations in .pdm.toml, but it is recommended to not include it +# in version control. +# https://pdm.fming.dev/#use-with-ide +.pdm.toml + +# PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm +__pypackages__/ + +# Celery stuff +celerybeat-schedule +celerybeat.pid + +# SageMath parsed files +*.sage.py + +# Environments +.env +.venv +env/ +venv/ +ENV/ +env.bak/ +venv.bak/ + +# Spyder project settings +.spyderproject +.spyproject + +# Rope project settings +.ropeproject + +# mkdocs documentation +/site + +# mypy +.mypy_cache/ +.dmypy.json +dmypy.json + +# Pyre type checker +.pyre/ + +# pytype static type analyzer +.pytype/ + +# Cython debug symbols +cython_debug/ + +# PyCharm +# JetBrains specific template is maintained in a separate JetBrains.gitignore that can +# be found at https://github.com/github/gitignore/blob/main/Global/JetBrains.gitignore +# and can be added to the global gitignore or merged into this file. For a more nuclear +# option (not recommended) you can uncomment the following to ignore the entire idea folder. +#.idea/ + +# Models +*.pt diff --git a/.nojekyll b/.nojekyll new file mode 100644 index 000000000..e69de29bb diff --git a/.readthedocs.yml b/.readthedocs.yml new file mode 100644 index 000000000..eaffa2220 --- /dev/null +++ b/.readthedocs.yml @@ -0,0 +1,30 @@ +# .readthedocs.yml +# Read the Docs configuration file +# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details + +# Required +version: 2 + +# Set the OS, Python version and other tools you might need +build: + os: ubuntu-22.04 + tools: + python: "3.11" + rust: "1.70" + + +# Build documentation in the docs/ directory with Sphinx +sphinx: + configuration: docs/src/conf.py + fail_on_warning: true + + +# Declare the Python requirements required to build the docs. +# Additionally, a custom environment variable +# PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu +# is declared in the project’s dashboard +python: + install: + - method: pip + path: . + - requirements: docs/requirements.txt diff --git a/LICENSE b/LICENSE new file mode 100644 index 000000000..7858d7fbb --- /dev/null +++ b/LICENSE @@ -0,0 +1,28 @@ +BSD 3-Clause License + +Copyright (c) 2023, Laboratory of Computational Science and Modeling + +Redistribution and use in source and binary forms, with or without +modification, are permitted provided that the following conditions are met: + +1. Redistributions of source code must retain the above copyright notice, this + list of conditions and the following disclaimer. + +2. Redistributions in binary form must reproduce the above copyright notice, + this list of conditions and the following disclaimer in the documentation + and/or other materials provided with the distribution. + +3. Neither the name of the copyright holder nor the names of its + contributors may be used to endorse or promote products derived from + this software without specific prior written permission. + +THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" +AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE +DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE +FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL +DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR +SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER +CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, +OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE +OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. diff --git a/MANIFEST.in b/MANIFEST.in new file mode 100644 index 000000000..35a45f68b --- /dev/null +++ b/MANIFEST.in @@ -0,0 +1,15 @@ +graft src + +include LICENSE +include README.md + +prune docs +prune tests +prune .github +prune .tox + +exclude .gitignore +exclude tox.ini +exclude .readthedocs.yml + +global-exclude *.py[cod] __pycache__/* *.so *.dylib diff --git a/README.rst b/README.rst new file mode 100644 index 000000000..d7a8cc42e --- /dev/null +++ b/README.rst @@ -0,0 +1,7 @@ +metatensor-models +----------------- + +This is a repository for models using metatensor, in one shape or another. The only +requirement is for these models to be able to take metatensor objects as inputs and +outputs. The models do not need to live entirely in this repository: in the most extreme +case, this repository can simply contain a wrapper to an external model. diff --git a/docs/requirements.txt b/docs/requirements.txt new file mode 100644 index 000000000..ec83730ea --- /dev/null +++ b/docs/requirements.txt @@ -0,0 +1,4 @@ +furo +sphinx >= 7 +sphinx-toggleprompt +tomli diff --git a/docs/src/_static/.gitkeep b/docs/src/_static/.gitkeep new file mode 100644 index 000000000..e69de29bb diff --git a/docs/src/_templates/.gitkeep b/docs/src/_templates/.gitkeep new file mode 100644 index 000000000..e69de29bb diff --git a/docs/src/conf.py b/docs/src/conf.py new file mode 100644 index 000000000..ccf5aeef3 --- /dev/null +++ b/docs/src/conf.py @@ -0,0 +1,80 @@ +import os +import sys +from datetime import datetime + +import tomli # Replace by tomllib from std library once docs are build with Python 3.11 + +import metatensor.models + + +ROOT = os.path.abspath(os.path.join("..", "..")) +sys.path.insert(0, ROOT) + +# -- Project information ----------------------------------------------------- + +# The master toctree document. +master_doc = "index" + +with open(os.path.join(ROOT, "pyproject.toml"), "rb") as fp: + project_dict = tomli.load(fp)["project"] + +project = project_dict["name"] +author = ", ".join(a["name"] for a in project_dict["authors"]) + +copyright = f"{datetime.now().date().year}, {author}" + +# The full version, including alpha/beta/rc tags +release = metatensor.models.__version__ + + +# -- General configuration --------------------------------------------------- + +# Add any Sphinx extension module names here, as strings. They can be +# extensions coming with Sphinx (named 'sphinx.ext.*') or your custom +# ones. +extensions = [ + "sphinx.ext.viewcode", + "sphinx.ext.autodoc", + "sphinx.ext.intersphinx", + "sphinx_toggleprompt", +] + +python_use_unqualified_type_names = True + +autoclass_content = "both" +autodoc_member_order = "bysource" +autodoc_typehints = "both" +autodoc_typehints_format = "short" + +intersphinx_mapping = { + "ase": ("https://wiki.fysik.dtu.dk/ase/", None), + "python": ("https://docs.python.org/3", None), + "torch": ("https://pytorch.org/docs/stable/", None), + "metatensor": ("https://lab-cosmo.github.io/metatensor/latest/", None), + "rascaline": ("https://luthaf.fr/rascaline/latest/", None), +} + +# -- Options for HTML output ------------------------------------------------- + +# The theme to use for HTML and HTML Help pages. See the documentation for +# a list of builtin themes. +# +html_theme = "furo" + +html_theme_options = { + "footer_icons": [ + { + "name": "GitHub", + "url": project_dict["urls"]["repository"], + "html": "", + "class": "fa-brands fa-github fa-2x", + }, + ], +} + +# font-awesome logos (used in the footer) +html_css_files = [ + "https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.0.0/css/fontawesome.min.css", + "https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.0.0/css/solid.min.css", + "https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.0.0/css/brands.min.css", +] diff --git a/docs/src/dev-docs/adding-models.rst b/docs/src/dev-docs/adding-models.rst new file mode 100644 index 000000000..a97544db4 --- /dev/null +++ b/docs/src/dev-docs/adding-models.rst @@ -0,0 +1,4 @@ +Adding new models +================= + +To be done. diff --git a/docs/src/dev-docs/index.rst b/docs/src/dev-docs/index.rst new file mode 100644 index 000000000..c46ce355d --- /dev/null +++ b/docs/src/dev-docs/index.rst @@ -0,0 +1,13 @@ +Developer documentation +======================= + +This is a collection of documentation for developers of the metatensor-models package. +It includes documentation on how to add a new model, as well as the API of the utils +module. + + +.. toctree:: + :maxdepth: 1 + + adding-models + utils/index diff --git a/docs/src/dev-docs/utils/dataset.rst b/docs/src/dev-docs/utils/dataset.rst new file mode 100644 index 000000000..c086d3e84 --- /dev/null +++ b/docs/src/dev-docs/utils/dataset.rst @@ -0,0 +1,7 @@ +Dataset +####### + +.. automodule:: metatensor.models.utils.data.dataset + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/src/dev-docs/utils/index.rst b/docs/src/dev-docs/utils/index.rst new file mode 100644 index 000000000..6e6d48370 --- /dev/null +++ b/docs/src/dev-docs/utils/index.rst @@ -0,0 +1,11 @@ +Utility API +=========== + +This is the API for the ``utils`` module of ``metatensor-models``. + +.. toctree:: + :maxdepth: 1 + + dataset + readers/index + model-io diff --git a/docs/src/dev-docs/utils/model-io.rst b/docs/src/dev-docs/utils/model-io.rst new file mode 100644 index 000000000..14b6e6d3d --- /dev/null +++ b/docs/src/dev-docs/utils/model-io.rst @@ -0,0 +1,7 @@ +Model IO +######## + +.. automodule:: metatensor.models.utils.model_io + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/src/dev-docs/utils/readers/index.rst b/docs/src/dev-docs/utils/readers/index.rst new file mode 100644 index 000000000..c221ecfd5 --- /dev/null +++ b/docs/src/dev-docs/utils/readers/index.rst @@ -0,0 +1,17 @@ +Structure and Target data Readers +================================= + +The main entry point for reading structure and target information are the two reader +functions + +.. automodule:: metatensor.models.utils.data.readers + :members: + +Based on the provided filename they chose which child reader they use. For details on +these refer to their documentation + +.. toctree:: + :maxdepth: 1 + + structure + target diff --git a/docs/src/dev-docs/utils/readers/structure.rst b/docs/src/dev-docs/utils/readers/structure.rst new file mode 100644 index 000000000..4b76fecdb --- /dev/null +++ b/docs/src/dev-docs/utils/readers/structure.rst @@ -0,0 +1,13 @@ +Structure Readers +################# + +Parsers for obtaining information from structures. All readers return a :py:class:`list` +of :py:class:`rascaline.torch.system.System`. The mapping which reader is used for which +file type is stored in + +.. autodata:: metatensor.models.utils.data.readers.structures.STRUCTURE_READERS + +Implemented Readers +------------------- + +.. autofunction:: metatensor.models.utils.data.readers.structures.read_ase diff --git a/docs/src/dev-docs/utils/readers/target.rst b/docs/src/dev-docs/utils/readers/target.rst new file mode 100644 index 000000000..4c6382073 --- /dev/null +++ b/docs/src/dev-docs/utils/readers/target.rst @@ -0,0 +1,13 @@ +Target data Readers +################### + +Parsers for obtaining information from structures. All readers return a of +:py:class:`metatensor.torch.TensorMap`. The mapping which reader is used for which file +type is stored in + +.. autodata:: metatensor.models.utils.data.readers.targets.TARGET_READERS + +Implemented Readers +------------------- + +.. autofunction:: metatensor.models.utils.data.readers.targets.read_ase diff --git a/docs/src/how-to.rst b/docs/src/how-to.rst new file mode 100644 index 000000000..40c7ebf47 --- /dev/null +++ b/docs/src/how-to.rst @@ -0,0 +1,4 @@ +How-to +====== + +This section describes how to use the ``metatensor-models`` package. diff --git a/docs/src/index.rst b/docs/src/index.rst new file mode 100644 index 000000000..500d2eae7 --- /dev/null +++ b/docs/src/index.rst @@ -0,0 +1,12 @@ +Welcome to metatensor-models's documentation! +============================================= + +This is a collection of atomistic models interfaced with ``metatensor``. + +.. toctree:: + :maxdepth: 1 + + quickstart + how-to + models + dev-docs/index diff --git a/docs/src/models.rst b/docs/src/models.rst new file mode 100644 index 000000000..552ced480 --- /dev/null +++ b/docs/src/models.rst @@ -0,0 +1,10 @@ +Available models +================ + +This is a list of the models available in ``metatensor-models``. + +.. toctree:: + :maxdepth: 1 + :glob: + + models/* diff --git a/docs/src/models/soap-bpnn.rst b/docs/src/models/soap-bpnn.rst new file mode 100644 index 000000000..06a431cfe --- /dev/null +++ b/docs/src/models/soap-bpnn.rst @@ -0,0 +1,30 @@ +SOAP-BPNN +========= + +This is a Behler-Parrinello neural network with SOAP features. + + +Installation +------------ + +To install the package, you can run the following command in the root +directory of the repository: + +.. code-block:: bash + + pip install .[soap-bpnn] + +This will install the package with the SOAP-BPNN dependencies. + + +Hyperparameters +--------------- + +The hyperparameters (and relative default values) for the SOAP-BPNN model are: + +.. literalinclude:: ../../../src/metatensor/models/cli/conf/architecture/soap_bpnn.yaml + :language: yaml + +Any of these hyperparameters can be overridden in the training configuration file. + + diff --git a/docs/src/quickstart.rst b/docs/src/quickstart.rst new file mode 100644 index 000000000..475279102 --- /dev/null +++ b/docs/src/quickstart.rst @@ -0,0 +1,18 @@ +Quickstart +========== + +You can install metatensor-models with pip: + +.. code-block:: bash + + git clone https://github.com/lab-cosmo/metatensor-models + cd metatensor-models + pip install . + + +In addition, specific models must be installed by specifying the model name. For +example, to install the SOAP-BPNN model, you can run: + +.. code-block:: bash + + pip install .[soap-bpnn] diff --git a/latest/.buildinfo b/latest/.buildinfo new file mode 100644 index 000000000..eaf49b89c --- /dev/null +++ b/latest/.buildinfo @@ -0,0 +1,4 @@ +# Sphinx build info version 1 +# This file hashes the configuration used when building these files. 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10.792056549854603 4.494201289547799 17.181376559123837 +H 1.21715646 0.75364502 0.62585141 3.1501940870311174 0.12272536339155486 -9.91066066819662 +H -1.48522286 0.5531534 -1.07258549 14.251757044961321 -6.1049921394750095 -0.004586755808052005 +H -1.29128171 0.91950758 0.57906134 -19.583789522558984 19.344004648736284 36.11595040347601 +H -0.57219152 2.0532963 -0.80743259 -6.052239704398225 -11.953085635783523 23.698440326453618 +H 0.90730026 -1.55654698 0.90237933 -6.1899064129763 14.734823778872991 -10.984465501225571 +C 0.58286502 0.23090702 -0.12661968 -55.38788914975038 -38.42851489203518 -7.328683566966725 +C -0.78169642 1.03511562 -0.34571802 43.72805824459949 -17.01660909634793 -39.52317357398875 +O 0.16231922 -1.12713673 0.41324323 15.291757677416298 34.80744668309301 -9.244197222867756 diff --git a/latest/_downloads/8364416066e0abf7185cb42d53c97a9d/run_ase.py b/latest/_downloads/8364416066e0abf7185cb42d53c97a9d/run_ase.py new file mode 100644 index 000000000..d3a298879 --- /dev/null +++ b/latest/_downloads/8364416066e0abf7185cb42d53c97a9d/run_ase.py @@ -0,0 +1,214 @@ +""" +Running molecular dynamics with ASE +=================================== + +This tutorial demonstrates how to use an already trained and exported model to run an +ASE simulation of a single ethanol molecule in vacuum. We use a model that was trained +using the :ref:`architecture-soap-bpnn` architecture on 100 ethanol structures +containing energies and forces. You can obtain the :download:`dataset file +<../../../static/ethanol/ethanol_reduced_100.xyz>` used in this example from our +website. The dataset is a subset of the `rMD17 dataset +`_. + +The model was trained using the following training options. + +.. literalinclude:: ../../../static/ethanol/options.yaml + :language: yaml + +You can train and export the model yourself using the following commands + +.. literalinclude:: ../../../../examples/ase/train_export.sh + :language: bash + +A detailed step-by-step introduction on how to train and export a model is provided in +the :ref:`label_basic_usage` tutorial. +""" + +# %% +# +# First, we start by importing the necessary libraries, including the integration of ASE +# calculators for metatensor atomistic models + + +import ase.md +import ase.md.velocitydistribution +import ase.units +import ase.visualize.plot +import matplotlib.pyplot as plt +import numpy as np +import rascaline.torch # noqa +from ase.geometry.analysis import Analysis +from metatensor.torch.atomistic.ase_calculator import MetatensorCalculator + + +# %% +# +# .. note:: +# We have to import ``rascaline.torch`` even though it is not used explicitly in this +# tutorial. The SOAP-BPNN model contains compiled extensions and therefore the import +# is required. +# +# Setting up the simulation +# ------------------------- +# +# Next, we initialize the simulation by extracting the initial positions from the +# dataset file which we initially trained the model on. + +training_frames = ase.io.read("ethanol_reduced_100.xyz", ":") +atoms = training_frames[0].copy() + +# %% +# +# Below we show the initial configuration of a single ethanol molecule in vacuum. + +ase.visualize.plot.plot_atoms(atoms) + +plt.xlabel("Å") +plt.ylabel("Å") + +plt.show() + + +# %% +# +# Our initial coordinates do not include velocities. We initialize the velocities +# according to a Maxwell-Boltzmann Distribution at 300 K. + +ase.md.velocitydistribution.MaxwellBoltzmannDistribution(atoms, temperature_K=300) + +# %% +# +# We now register our exported model as the energy calculator to obtain energies and +# forces. + +atoms.calc = MetatensorCalculator("exported-model.pt") + +# %% +# +# Finally, we define the integrator which we use to obtain new positions and velocities +# based on our energy calculator. We use a common timestep of 0.5 fs. + +integrator = ase.md.VelocityVerlet(atoms, timestep=0.5 * ase.units.fs) + + +# %% +# +# Run the simulation +# ------------------ +# +# We now have everything ready to run the MD simulation at constant energy (NVE). To +# keep the execution time of this tutorial small we run the simulations only for 100 +# steps. If you want to run a longer simulation you can increase the ``n_steps`` +# variable. +# +# During the simulation loop we collect data about the simulation for later analysis. + + +n_steps = 100 + +potential_energy = np.zeros(n_steps) +kinetic_energy = np.zeros(n_steps) +total_energy = np.zeros(n_steps) +trajectory = [] + +for step in range(n_steps): + # run a single simulation step + integrator.run(1) + + trajectory.append(atoms.copy()) + potential_energy[step] = atoms.get_potential_energy() + kinetic_energy[step] = atoms.get_kinetic_energy() + total_energy[step] = atoms.get_total_energy() + +# %% +# +# Analyse the results +# ------------------- +# +# Energy conservation +# ################### +# +# For a first analysis, we plot the evolution of the mean of the kinetic, potential, and +# total energy which is an important measure for the stability of a simulation. +# +# As shown below we see that both the kinetic, potential, and total energy +# fluctuate but the total energy is conserved over the length of the simulation. + + +plt.plot(potential_energy - potential_energy.mean(), label="potential energy") +plt.plot(kinetic_energy - kinetic_energy.mean(), label="kinetic energy") +plt.plot(total_energy - total_energy.mean(), label="total energy") + +plt.xlabel("step") +plt.ylabel("energy / kcal/mol") +plt.legend() + +plt.show() + +# %% +# +# Inspect the final structure +# ########################### +# +# Even though the total energy is conserved, we also have to verify that the ethanol +# molecule is stable and the bonds did not break. + +ase.visualize.plot.plot_atoms(trajectory[-1]) +plt.xlabel("Å") +plt.ylabel("Å") + +plt.show() + +# %% +# +# Carbon-hydrogen radial distribution function +# ############################################ +# +# As a final analysis we also calculate and plot the carbon-hydrogen radial distribution +# function (RDF) from the trajectory and compare this to the RDF from the training set. +# +# To use the RDF code from ase we first have to define a unit cell for our structures. +# We choose a cubic one with a side length of 10 Å. + +for atoms in training_frames: + atoms.cell = 10 * np.ones(3) + atoms.pbc = True + +for atoms in trajectory: + atoms.cell = 10 * np.ones(3) + atoms.pbc = True + +# %% +# +# We now can initilize the :py:class:`ase.geometry.analysis.Analysis` objects and +# compute the the RDF using the :py:meth:`ase.geometry.analysis.Analysis.get_rdf` +# method. + +ana_traj = Analysis(trajectory) +ana_train = Analysis(training_frames) + +rdf_traj = ana_traj.get_rdf(rmax=5, nbins=50, elements=["C", "H"], return_dists=True) +rdf_train = ana_train.get_rdf(rmax=5, nbins=50, elements=["C", "H"], return_dists=True) + +# %% +# +# We extract the bin positions from the returned values and and averege the RDF over the +# whole trajectory and dataset, respectively. + +bins = rdf_traj[0][1] +rdf_traj_mean = np.mean([rdf_traj[i][0] for i in range(n_steps)], axis=0) +rdf_train_mean = np.mean([rdf_train[i][0] for i in range(n_steps)], axis=0) + +# %% +# +# Plotting the RDF verifies that the hydrogen bonds are stable, confirming that we +# performed an energy-conserving and stable simulation. + +plt.plot(bins, rdf_traj_mean, label="trajectory") +plt.plot(bins, rdf_train_mean, label="training set") + +plt.legend() +plt.xlabel("r / Å") +plt.ylabel("radial distribution function") + +plt.show() diff --git a/latest/_downloads/95de936c91ea8e0ab6d4de8e34752bc2/qm9_reduced_100.xyz b/latest/_downloads/95de936c91ea8e0ab6d4de8e34752bc2/qm9_reduced_100.xyz new file mode 100644 index 000000000..14b2a0416 --- /dev/null +++ b/latest/_downloads/95de936c91ea8e0ab6d4de8e34752bc2/qm9_reduced_100.xyz @@ -0,0 +1,1201 @@ +5 +Properties=species:S:1:pos:R:3 A=157.7118 B=157.70997 C=157.70699 mu=0 alpha=13.21 epsHOMO=-0.3877 epsLUMO=0.1171 epsgap=0.5048 =35.3641 zpve=0.044749 U0=-40.47893 U=-40.476062 H=-40.475117 G=-40.498597 Cv=6.469 pbc="F F F" +C -0.01269814 1.08580416 0.00800100 +H 0.00215042 -0.00603132 0.00197612 +H 1.01173084 1.46375116 0.00027657 +H -0.54081507 1.44752661 -0.87664372 +H -0.52381363 1.43793264 0.90639729 +4 +Properties=species:S:1:pos:R:3 A=293.60975 B=293.54111 C=191.39397 mu=1.6256 alpha=9.46 epsHOMO=-0.257 epsLUMO=0.0829 epsgap=0.3399 =26.1563 zpve=0.034358 U0=-56.525887 U=-56.523026 H=-56.522082 G=-56.544961 Cv=6.316 pbc="F F F" +N -0.04042605 1.02410775 0.06256380 +H 0.01725746 0.01254521 -0.02737716 +H 0.91578937 1.35874519 -0.02875776 +H -0.52027774 1.34353213 -0.77554261 +3 +Properties=species:S:1:pos:R:3 A=799.58812 B=437.90386 C=282.94545 mu=1.8511 alpha=6.31 epsHOMO=-0.2928 epsLUMO=0.0687 epsgap=0.3615 =19.0002 zpve=0.021375 U0=-76.404702 U=-76.401867 H=-76.400922 G=-76.422349 Cv=6.002 pbc="F F F" +O -0.03436050 0.97753957 0.00760159 +H 0.06476649 0.02057220 0.00153463 +H 0.87179037 1.30079240 0.00069313 +4 +Properties=species:S:1:pos:R:3 A=0 B=35.6100361 C=35.6100361 mu=0 alpha=16.28 epsHOMO=-0.2845 epsLUMO=0.0506 epsgap=0.3351 =59.5248 zpve=0.026841 U0=-77.308427 U=-77.305527 H=-77.304583 G=-77.327429 Cv=8.574 pbc="F F F" +C 0.59953949 0.00000000 1.00000000 +C -0.59953949 0.00000000 1.00000000 +H -1.66163859 0.00000000 1.00000000 +H 1.66163859 0.00000000 1.00000000 +3 +Properties=species:S:1:pos:R:3 A=0 B=44.593883 C=44.593883 mu=2.8937 alpha=12.99 epsHOMO=-0.3604 epsLUMO=0.0191 epsgap=0.3796 =48.7476 zpve=0.016601 U0=-93.411888 U=-93.40937 H=-93.408425 G=-93.431246 Cv=6.278 pbc="F F F" +C -0.01332393 1.13246572 0.00827589 +N 0.00231072 -0.01915859 0.00192873 +H -0.02780270 2.19894930 0.01415379 +4 +Properties=species:S:1:pos:R:3 A=285.48839 B=38.9823 C=34.29892 mu=2.1089 alpha=14.18 epsHOMO=-0.267 epsLUMO=-0.0406 epsgap=0.2263 =59.9891 zpve=0.026603 U0=-114.483613 U=-114.480746 H=-114.479802 G=-114.505268 Cv=6.413 pbc="F F F" +C -0.01397770 1.18021143 0.00775250 +O 0.00231399 -0.01966366 0.00216107 +H 0.91496029 1.78951117 0.00395656 +H -0.95910972 1.76401798 0.01718284 +8 +Properties=species:S:1:pos:R:3 A=80.46225 B=19.90649 C=19.90633 mu=0 alpha=23.95 epsHOMO=-0.3385 epsLUMO=0.1041 epsgap=0.4426 =109.5031 zpve=0.074542 U0=-79.764152 U=-79.760666 H=-79.759722 G=-79.787269 Cv=10.098 pbc="F F F" +C -0.01870400 1.52558201 0.01043281 +C 0.00210374 -0.00388191 0.00199882 +H 0.99487275 1.93974324 0.00294120 +H -0.54207611 1.92361063 -0.86511735 +H -0.52524112 1.91417308 0.90002399 +H 0.52548654 -0.40190784 0.87754395 +H -1.01147651 -0.41803380 0.00950849 +H 0.50862619 -0.39247040 -0.88760117 +6 +Properties=species:S:1:pos:R:3 A=127.83497 B=24.85872 C=23.97872 mu=1.5258 alpha=16.97 epsHOMO=-0.2653 epsLUMO=0.0784 epsgap=0.3437 =83.794 zpve=0.051208 U0=-115.679136 U=-115.675816 H=-115.674872 G=-115.701876 Cv=8.751 pbc="F F F" +C -0.00828817 1.39046978 -0.00560069 +O -0.00797038 -0.02504537 0.02030606 +H 1.00658338 1.81556366 0.00348335 +H -0.54657475 1.79916975 -0.87390126 +H -0.52288871 1.72555240 0.89907326 +H 0.44142019 -0.33354425 -0.77152059 +7 +Properties=species:S:1:pos:R:3 A=160.28041 B=8.59323 C=8.59321 mu=0.7156 alpha=28.78 epsHOMO=-0.2609 epsLUMO=0.0613 epsgap=0.3222 =177.1963 zpve=0.05541 U0=-116.609549 U=-116.60555 H=-116.604606 G=-116.633775 Cv=12.482 pbc="F F F" +C -0.01782102 1.46435788 0.01009397 +C 0.00208816 0.00950777 0.00201200 +C 0.01834085 -1.19180518 -0.00450508 +H 0.99782210 1.87425349 0.00260606 +H -0.54220434 1.85801178 -0.86721192 +H -0.52533306 1.84834356 0.90148138 +H 0.03231658 -2.25314823 -0.01025999 +6 +Properties=species:S:1:pos:R:3 A=159.03567 B=9.22327 C=9.22324 mu=3.8266 alpha=24.45 epsHOMO=-0.3264 epsLUMO=0.0376 epsgap=0.364 =160.7223 zpve=0.045286 U0=-132.71815 U=-132.714563 H=-132.713619 G=-132.742149 Cv=10.287 pbc="F F F" +C -0.01788629 1.46712787 0.01011311 +C 0.00173819 0.01035260 0.00207588 +N 0.01765235 -1.14452926 -0.00420445 +H 1.00202941 1.86089927 0.00245401 +H -0.54398848 1.84479901 -0.87075460 +H -0.52707783 1.83518166 0.90486329 +7 +Properties=species:S:1:pos:R:3 A=57.22434 B=10.11122 C=9.07368 mu=2.5682 alpha=25.11 epsHOMO=-0.254 epsLUMO=-0.0198 epsgap=0.2342 =166.9728 zpve=0.055355 U0=-153.787612 U=-153.783728 H=-153.782784 G=-153.812518 Cv=11.219 pbc="F F F" +C -0.00294482 1.50991366 0.00867278 +C 0.02608284 0.00327563 -0.03745912 +O 0.94228801 -0.65507035 -0.45682576 +H 0.92278802 1.92634242 -0.39146557 +H -0.86201540 1.87852481 -0.56479538 +H -0.15050638 1.84393383 1.04289100 +H -0.89443009 -0.48643408 0.35774865 +6 +Properties=species:S:1:pos:R:3 A=73.8472 B=11.34793 C=9.83639 mu=3.7286 alpha=21.57 epsHOMO=-0.2543 epsLUMO=0.0302 epsgap=0.2845 =145.3078 zpve=0.045279 U0=-169.860788 U=-169.856903 H=-169.855958 G=-169.885594 Cv=10.89 pbc="F F F" +N -0.02589986 1.34614561 0.00889391 +C 0.04646728 -0.01174341 0.00120425 +O 1.07183520 -0.65258782 -0.01113313 +H 0.82535497 1.88504948 0.00373769 +H -0.90837680 1.82679638 0.01891992 +H -0.96144100 -0.47500376 0.00807391 +11 +Properties=species:S:1:pos:R:3 A=29.45018 B=8.37701 C=7.42076 mu=0.0597 alpha=34.75 epsHOMO=-0.323 epsLUMO=0.0949 epsgap=0.4179 =227.1361 zpve=0.103182 U0=-119.052475 U=-119.047927 H=-119.046983 G=-119.078157 Cv=14.84 pbc="F F F" +C -0.03113825 1.54081582 0.03192126 +C 0.01215347 0.01092235 -0.01603259 +C 0.72169129 -0.52583353 -1.26230570 +H 0.97955987 1.96459116 0.03098367 +H -0.55840223 1.94831192 -0.83816075 +H -0.54252252 1.90153531 0.93005671 +H 0.51522791 -0.36840234 0.88231134 +H -1.01070641 -0.38456999 0.02051783 +H 1.75851210 -0.17376585 -1.30871516 +H 0.74087192 -1.62024959 -1.27516511 +H 0.22023351 -0.19051179 -2.17729020 +9 +Properties=species:S:1:pos:R:3 A=35.09545 B=9.3686 C=8.1497 mu=1.4131 alpha=27.87 epsHOMO=-0.2619 epsLUMO=0.0798 epsgap=0.3417 =193.1659 zpve=0.079754 U0=-154.972731 U=-154.968412 H=-154.967467 G=-154.998148 Cv=13.546 pbc="F F F" +C -0.00860504 1.50203829 -0.00681217 +C 0.01099310 -0.01764877 -0.01377035 +O 0.68088841 -0.44041803 -1.19313210 +H 1.01153334 1.89662030 -0.01920155 +H -0.53159862 1.88076109 -0.88974659 +H -0.51674572 1.87611771 0.88710739 +H 0.52377121 -0.38912295 0.88824082 +H -1.02027544 -0.40507261 0.01690670 +H 0.69529573 -1.40179568 -1.20148495 +9 +Properties=species:S:1:pos:R:3 A=39.37691 B=10.04033 C=8.90353 mu=1.1502 alpha=28.13 epsHOMO=-0.2525 epsLUMO=0.091 epsgap=0.3435 =187.1015 zpve=0.079534 U0=-154.960361 U=-154.956045 H=-154.9551 G=-154.985747 Cv=12.934 pbc="F F F" +C -0.01482147 1.39241234 0.00567104 +O -0.00471537 -0.01360660 0.01459658 +C 0.63794893 -0.55329676 -1.11358232 +H 1.00528358 1.81015807 0.00465631 +H -0.54689560 1.79343530 -0.87251051 +H -0.53002895 1.72291969 0.91101696 +H 0.13993792 -0.25599333 -2.05098375 +H 1.69265275 -0.23868382 -1.17477743 +H 0.59959435 -1.64180161 -1.02407616 +9 +Properties=species:S:1:pos:R:3 A=20.15852 B=20.15302 C=12.5891 mu=0.0005 alpha=30.82 epsHOMO=-0.2888 epsLUMO=0.1042 epsgap=0.393 =155.8145 zpve=0.081231 U0=-117.824798 U=-117.821426 H=-117.820482 G=-117.849087 Cv=11.041 pbc="F F F" +C -0.01193280 1.51433198 0.01031700 +C 1.30299118 0.77886562 -0.00617842 +C 0.00867174 0.00767042 0.00201032 +H -0.30541464 2.01702117 0.92533239 +H -0.32275498 2.02680156 -0.89347839 +H 1.88493396 0.79145020 -0.92119393 +H 1.90226631 0.78165391 0.89766373 +H -0.27088043 -0.51289125 0.91137474 +H -0.28821983 -0.50310409 -0.90740824 +7 +Properties=species:S:1:pos:R:3 A=25.77385 B=22.12109 C=14.18066 mu=1.7675 alpha=24.04 epsHOMO=-0.2682 epsLUMO=0.1042 epsgap=0.3724 =129.891 zpve=0.057289 U0=-153.742562 U=-153.73941 H=-153.738466 G=-153.766642 Cv=9.176 pbc="F F F" +C 0.01537720 1.41764380 0.00956287 +C 1.26478161 0.64923984 -0.00655044 +O -0.00024018 -0.00771006 0.00204055 +H -0.31763326 1.88586598 0.93475751 +H -0.33527583 1.89576673 -0.90397578 +H 1.83246682 0.56256848 -0.93193290 +H 1.85008258 0.55267938 0.90680147 +10 +Properties=species:S:1:pos:R:3 A=10.12193 B=8.49011 C=4.89615 mu=2.7362 alpha=35.53 epsHOMO=-0.2431 epsLUMO=-0.0087 epsgap=0.2344 =292.4367 zpve=0.083382 U0=-193.08834 U=-193.082969 H=-193.082024 G=-193.116476 Cv=16.893 pbc="F F F" +C -0.00310189 1.48050328 -0.17259867 +C -0.04527202 -0.02887059 0.00139493 +C 1.29705800 -0.72194415 0.16889042 +O -1.08643172 -0.64273343 0.00630393 +H 0.59403529 1.74668579 -1.05225043 +H -1.01540407 1.87034023 -0.28382265 +H 0.48099600 1.95070605 0.69099376 +H 1.82512144 -0.32470731 1.04328658 +H 1.14892507 -1.79597689 0.28554393 +H 1.93682635 -0.52949692 -0.69995403 +9 +Properties=species:S:1:pos:R:3 A=10.78886 B=9.27509 C=5.14977 mu=3.6367 alpha=31.83 epsHOMO=-0.2436 epsLUMO=0.0347 epsgap=0.2783 =267.6148 zpve=0.07319 U0=-209.159302 U=-209.15402 H=-209.153076 G=-209.187468 Cv=16.561 pbc="F F F" +C 0.00679889 1.49969736 -0.02567030 +C -0.02740385 -0.01752051 -0.14894811 +N 1.17826667 -0.63324298 0.05691721 +O -1.03721965 -0.63980649 -0.40727572 +H 0.91390280 1.92923755 -0.46100067 +H -0.87080896 1.91124186 -0.52345176 +H -0.02826124 1.78517271 1.03149125 +H 1.98405139 -0.13175861 0.38674906 +H 1.19049421 -1.63919563 0.10006209 +8 +Properties=species:S:1:pos:R:3 A=11.1475 B=10.36388 C=5.42091 mu=3.4869 alpha=28.07 epsHOMO=-0.2495 epsLUMO=0.0556 epsgap=0.3051 =244.2308 zpve=0.063824 U0=-225.221461 U=-225.217075 H=-225.216131 G=-225.247724 Cv=15.292 pbc="F F F" +N 0.03605270 1.36077873 -0.12416403 +C -0.02591138 -0.02076560 0.00200645 +N 1.21968479 -0.62334220 0.11963222 +O -1.06822866 -0.64174597 0.00865573 +H 0.80749439 1.83455148 0.32144915 +H -0.85825775 1.80373500 0.02243770 +H 1.99927148 -0.17303054 -0.33602496 +H 1.18204327 -1.62147901 -0.02109234 +14 +Properties=species:S:1:pos:R:3 A=7.75166 B=7.74847 C=4.48668 mu=0.0897 alpha=45.46 epsHOMO=-0.3167 epsLUMO=0.0843 epsgap=0.401 =355.0621 zpve=0.131146 U0=-158.342346 U=-158.336603 H=-158.335658 G=-158.370016 Cv=20.273 pbc="F F F" +C -0.03215888 1.54021598 0.01074456 +C 0.03381741 0.00745852 0.00180716 +C 0.71375572 -0.50856404 -1.27296949 +C 0.73848999 -0.52220886 1.25750907 +H 0.97522736 1.97414341 0.00528362 +H -0.56196769 1.92232326 -0.86835418 +H -0.54817239 1.91268414 0.90208039 +H -0.99752525 -0.37310578 0.00977297 +H 1.75070021 -0.15586784 -1.33269631 +H 0.73446691 -1.60328288 -1.29939696 +H 0.19367011 -0.16085589 -2.17195508 +H 0.23611990 -0.18382017 2.17005260 +H 0.75964083 -1.61713153 1.27226101 +H 1.77635866 -0.16985318 1.30053019 +12 +Properties=species:S:1:pos:R:3 A=8.67553 B=8.00568 C=4.75542 mu=1.4259 alpha=38.58 epsHOMO=-0.2612 epsLUMO=0.074 epsgap=0.3351 =318.3721 zpve=0.107673 U0=-194.267232 U=-194.261748 H=-194.260804 G=-194.294663 Cv=19.052 pbc="F F F" +C -0.03315871 1.54782566 -0.00438815 +C -0.01108534 0.01859095 0.01676117 +C 0.70938384 -0.53596711 1.23978444 +O -1.33219841 -0.51712554 0.05236057 +H 0.98215692 1.95715900 -0.03182225 +H -0.56388100 1.92087623 -0.88845865 +H -0.54082548 1.93340945 0.88575489 +H 0.51042122 -0.33767241 -0.88819176 +H 0.22240492 -0.18785860 2.15650245 +H 0.68242024 -1.62887638 1.23305141 +H 1.75434301 -0.21246950 1.25524188 +H -1.81818681 -0.15577435 -0.69553962 +6 +Properties=species:S:1:pos:R:3 A=0 B=4.4259726 C=4.4259726 mu=0 alpha=38.52 epsHOMO=-0.2599 epsLUMO=-0.0214 epsgap=0.2386 =278.6264 zpve=0.037354 U0=-153.459846 U=-153.455442 H=-153.454498 G=-153.482621 Cv=15.312 pbc="F F F" +C 0.68098021 0.00000000 0.00000000 +C -0.68098021 0.00000000 0.00000000 +C -1.88766603 0.00000000 0.00000000 +C 1.88766603 0.00000000 0.00000000 +H -2.94960000 0.00000000 0.00000000 +H 2.94960000 0.00000000 0.00000000 +5 +Properties=species:S:1:pos:R:3 A=0 B=4.5793222 C=4.5793222 mu=3.792 alpha=32.66 epsHOMO=-0.3102 epsLUMO=-0.0543 epsgap=0.2559 =260.1896 zpve=0.027259 U0=-169.557758 U=-169.553764 H=-169.55282 G=-169.581024 Cv=12.93 pbc="F F F" +C 0.01510390 0.00000000 1.00000000 +C 1.38233149 0.00000000 1.00000000 +C -1.18862525 0.00000000 1.00000000 +H -2.25177201 0.00000000 1.00000000 +N 2.54296187 0.00000000 1.00000000 +4 +Properties=species:S:1:pos:R:3 A=0 B=4.73269 C=4.73269 mu=0.0023 alpha=27.7 epsHOMO=-0.3696 epsLUMO=-0.0926 epsgap=0.277 =242.9308 zpve=0.015951 U0=-185.648533 U=-185.644825 H=-185.64388 G=-185.667652 Cv=10.398 pbc="F F F" +N 0.01745734 -1.16134217 -0.00415342 +C 0.00253212 -0.00344278 0.00179939 +C -0.01611419 1.37220987 0.00934873 +N -0.03264302 2.53008276 0.01609090 +6 +Properties=species:S:1:pos:R:3 A=68.5171 B=4.8345 C=4.51586 mu=2.7824 alpha=31.14 epsHOMO=-0.2777 epsLUMO=-0.0735 epsgap=0.2042 =268.3921 zpve=0.037208 U0=-190.624631 U=-190.620363 H=-190.619419 G=-190.650543 Cv=13.049 pbc="F F F" +O -0.06776120 -0.04233838 0.00282489 +C -0.00562945 1.16382879 0.00743862 +C 1.22985272 1.91339997 0.00028781 +C 2.23625322 2.57430970 -0.00529277 +H -0.91670701 1.79467546 0.01781352 +H 3.13429662 3.14370267 -0.01037656 +5 +Properties=species:S:1:pos:R:3 A=67.88408 B=5.00823 C=4.66413 mu=2.3112 alpha=26.25 epsHOMO=-0.3166 epsLUMO=-0.11 epsgap=0.2066 =251.0007 zpve=0.02654 U0=-206.721858 U=-206.717875 H=-206.716931 G=-206.747625 Cv=11.329 pbc="F F F" +O -0.04055978 -0.03799144 0.00266513 +C -0.01768870 1.16193251 0.00746008 +C 1.23315534 1.93381336 0.00043371 +N 2.19857378 2.57055097 -0.00483320 +H -0.92627534 1.78959196 0.01764859 +6 +Properties=species:S:1:pos:R:3 A=56.25048 B=4.77441 C=4.40088 mu=0.002 alpha=26.12 epsHOMO=-0.2668 epsLUMO=-0.1113 epsgap=0.1555 =266.8164 zpve=0.036943 U0=-227.798785 U=-227.79457 H=-227.793626 G=-227.825074 Cv=12.147 pbc="F F F" +O 0.00337122 -0.03146586 0.00157206 +C -0.01713174 1.17081409 0.00676444 +C 1.26555783 1.99719410 -0.00007703 +O 1.24507069 3.19946589 0.00681275 +H -0.94690483 1.77678142 0.01852668 +H 2.19534410 1.39121374 -0.01006739 +10 +Properties=species:S:1:pos:R:3 A=80.28766 B=3.3688 C=3.3688 mu=0 alpha=42.32 epsHOMO=-0.2412 epsLUMO=0.0684 epsgap=0.3096 =400.2236 zpve=0.083896 U0=-155.908941 U=-155.90318 H=-155.902236 G=-155.937641 Cv=17.447 pbc="F F F" +C -0.01787959 1.46676893 0.01011180 +C 0.00186644 0.01072913 0.00211109 +C 0.01819704 -1.19272861 -0.00450723 +C 0.03795170 -2.64876793 -0.01251193 +H 0.86460312 1.87589979 0.51479719 +H -0.03217624 1.87210581 -1.00791002 +H -0.90233115 1.85185524 0.53003953 +H -0.83477011 -3.06339007 0.50451436 +H 0.03276422 -3.04315564 -1.03491223 +H 0.93213486 -3.03931642 0.48626606 +10 +Properties=species:S:1:pos:R:3 A=27.39459 B=4.53005 C=4.08342 mu=0.7067 alpha=40.09 epsHOMO=-0.2592 epsLUMO=0.0566 epsgap=0.3157 =333.9589 zpve=0.084338 U0=-155.897345 U=-155.892291 H=-155.891347 G=-155.924226 Cv=17.13 pbc="F F F" +C -0.03095840 1.54775025 0.03167945 +C 0.01485375 0.00962471 -0.02082154 +C 0.69099073 -0.49954575 -1.20857624 +C 1.25222275 -0.89514467 -2.19527879 +H 0.97899300 1.96621609 0.03373834 +H -0.56082354 1.95002902 -0.83580745 +H -0.54576708 1.88225519 0.93709062 +H 0.51920135 -0.37425398 0.87496224 +H -1.00644802 -0.39030838 0.01340632 +H 1.74594541 -1.25604187 -3.06299415 +9 +Properties=species:S:1:pos:R:3 A=28.0016 B=4.67752 C=4.21765 mu=3.9233 alpha=35.38 epsHOMO=-0.3213 epsLUMO=0.034 epsgap=0.3553 =314.5335 zpve=0.07419 U0=-172.006141 U=-172.001467 H=-172.000523 G=-172.032826 Cv=14.988 pbc="F F F" +C -0.02522005 1.54773054 0.02133370 +C 0.01183939 0.00999278 -0.01556702 +C 0.68915114 -0.50836846 -1.20331488 +N 1.22565733 -0.90360846 -2.14737482 +H 0.98571620 1.96212990 0.02370153 +H -0.55522192 1.94599662 -0.84711771 +H -0.53962556 1.88294354 0.92536604 +H 0.52481910 -0.38226048 0.86933355 +H -1.00453542 -0.39832109 0.00530071 +8 +Properties=species:S:1:pos:R:3 A=32.19893 B=4.76299 C=4.30696 mu=4.4361 alpha=31.81 epsHOMO=-0.2683 epsLUMO=0.0173 epsgap=0.2855 =295.6635 zpve=0.063305 U0=-188.042067 U=-188.037478 H=-188.036534 G=-188.06863 Cv=14.488 pbc="F F F" +N -0.03608099 1.48762533 0.03678072 +C -0.01039471 0.02517605 -0.01506608 +C -1.37180956 -0.52108920 0.02739272 +N -2.44026695 -0.95956444 0.03370519 +H 0.91729752 1.83547547 0.05202682 +H -0.47162178 1.85677205 -0.80275569 +H 0.48946161 -0.40880401 -0.89715168 +H 0.52827150 -0.34533338 0.86469547 +8 +Properties=species:S:1:pos:R:3 A=35.11615 B=4.66117 C=4.22354 mu=1.7211 alpha=33.1 epsHOMO=-0.2595 epsLUMO=0.0277 epsgap=0.2872 =300.0993 zpve=0.060632 U0=-191.810916 U=-191.806025 H=-191.805081 G=-191.837634 Cv=15.855 pbc="F F F" +O -0.02013197 1.45738137 0.01010195 +C 0.00168478 0.03579980 0.00224736 +C -1.36366691 -0.47481101 0.01255056 +C -2.47902835 -0.91970202 0.02082451 +H 0.89446911 1.75736553 0.00327363 +H 0.51979028 -0.35175413 -0.88980302 +H 0.53670458 -0.36127661 0.88000894 +H -3.46773502 -1.30737009 0.02818120 +7 +Properties=species:S:1:pos:R:3 A=35.93172 B=4.83443 C=4.37827 mu=4.6788 alpha=28.56 epsHOMO=-0.3018 epsLUMO=0.0022 epsgap=0.3039 =280.6659 zpve=0.050262 U0=-207.916786 U=-207.912215 H=-207.911271 G=-207.943384 Cv=13.845 pbc="F F F" +O -0.03738221 1.44547841 0.01010769 +C 0.01292906 0.03441661 0.00209165 +C -1.35747452 -0.48874523 0.01239738 +N -2.42135277 -0.93685184 0.02016053 +H 0.86898057 1.76972949 0.00417577 +H 0.51692713 -0.36329790 -0.89215814 +H 0.53387616 -0.37278749 0.88223921 +10 +Properties=species:S:1:pos:R:3 A=26.14564 B=4.2893 C=4.12773 mu=2.6741 alpha=35.83 epsHOMO=-0.25 epsLUMO=-0.0205 epsgap=0.2295 =333.3276 zpve=0.084175 U0=-193.075202 U=-193.070116 H=-193.069171 G=-193.102798 Cv=15.954 pbc="F F F" +C 0.16879340 1.52513042 -0.15747056 +C -0.18737625 0.06194763 0.14679374 +C 0.50917645 -0.43996215 1.39125850 +O 1.18191079 -1.43565585 1.45816384 +H 1.23126511 1.63137254 -0.39632693 +H -0.40744668 1.89431681 -1.00969246 +H -0.04931034 2.17266260 0.69857432 +H -1.26905160 -0.01668067 0.32854433 +H 0.06279062 -0.60250479 -0.68474036 +H 0.35384841 0.20663370 2.28871052 +9 +Properties=species:S:1:pos:R:3 A=19.98749 B=6.11589 C=4.82584 mu=3.7071 alpha=32.78 epsHOMO=-0.2516 epsLUMO=0.0335 epsgap=0.2851 =279.7863 zpve=0.074166 U0=-209.144909 U=-209.139976 H=-209.139032 G=-209.172305 Cv=15.058 pbc="F F F" +C 0.01474916 1.47888256 -0.03509326 +N 0.18708077 0.03831317 -0.02906851 +C 0.45703661 -0.66858895 1.10069001 +O 0.58457996 -0.19876202 2.21119705 +H 0.76025289 1.96736104 -0.67198126 +H -0.98462423 1.75984483 -0.38485103 +H 0.14269849 1.82387718 0.99149397 +H 0.10386349 -0.46937726 -0.89461379 +H 0.55047568 -1.75253452 0.88868242 +8 +Properties=species:S:1:pos:R:3 A=48.62351 B=4.67298 C=4.38187 mu=3.92 alpha=29.47 epsHOMO=-0.2814 epsLUMO=0.0074 epsgap=0.2888 =293.917 zpve=0.061327 U0=-229.013797 U=-229.009003 H=-229.008059 G=-229.041086 Cv=13.885 pbc="F F F" +C 0.10653781 1.43512049 0.03336100 +O 0.42686564 0.04716929 0.09309945 +C 0.50714862 -0.63652665 -1.06318297 +O 0.76927014 -1.79955017 -1.11010475 +H 0.92349251 2.00385139 0.48465728 +H -0.03757815 1.76927183 -1.00057425 +H -0.81269569 1.60801916 0.59873287 +H 0.30458460 -0.00231902 -1.94965553 +8 +Properties=species:S:1:pos:R:3 A=36.49282 B=4.31175 C=4.04493 mu=1.7341 alpha=28.53 epsHOMO=-0.2537 epsLUMO=-0.0341 epsgap=0.2196 =303.8129 zpve=0.060508 U0=-228.992613 U=-228.987769 H=-228.986825 G=-229.019918 Cv=14.78 pbc="F F F" +O 0.19375856 1.37170995 0.31398297 +C 0.04992637 0.01405481 -0.04526239 +C -1.40888025 -0.39635680 -0.20601574 +O -1.77729462 -1.37233860 -0.80361689 +H -0.01723186 1.91269132 -0.45337758 +H 0.60440478 -0.26519766 -0.95205725 +H 0.46740406 -0.57521679 0.78176270 +H -2.11835055 0.30075962 0.29870515 +14 +Properties=species:S:1:pos:R:3 A=23.44662 B=3.60588 C=3.38683 mu=0 alpha=45.71 epsHOMO=-0.317 epsLUMO=0.0937 epsgap=0.4107 =426.2996 zpve=0.131708 U0=-158.340943 U=-158.33517 H=-158.334226 G=-158.36894 Cv=19.668 pbc="F F F" +C -0.03007624 1.55804912 0.02980774 +C 0.00707277 0.02834877 -0.00712529 +C 0.71320792 -0.52989340 -1.24765581 +C 0.75036895 -2.05959366 -1.28458957 +H 0.98195330 1.97845113 0.02800797 +H -0.55582433 1.96212343 -0.84270157 +H -0.54083762 1.92692755 0.92493697 +H 0.50928672 -0.34909049 0.89361319 +H -1.01733481 -0.36542299 0.03207393 +H 0.21098948 -0.15245770 -2.14839302 +H 1.73761331 -0.13611625 -1.28685672 +H 1.27616854 -2.46366410 -0.41210980 +H -0.26165699 -2.48000447 -1.28273552 +H 1.26108491 -2.42846444 -2.17974803 +12 +Properties=species:S:1:pos:R:3 A=26.59789 B=3.79186 C=3.53779 mu=1.3402 alpha=38.61 epsHOMO=-0.2619 epsLUMO=0.081 epsgap=0.3429 =382.8628 zpve=0.108241 U0=-194.261089 U=-194.255495 H=-194.254551 G=-194.28893 Cv=18.431 pbc="F F F" +C -0.00379012 1.52196790 0.01027996 +C -0.03589372 -0.00778254 0.00225671 +C -1.45219016 -0.56653711 0.01284386 +O -1.36799785 -1.98394604 0.00453606 +H 1.02477576 1.89411231 0.00239793 +H -0.51286674 1.93764614 -0.86653888 +H -0.49584080 1.92801344 0.90121721 +H 0.48140784 -0.39530552 -0.88316064 +H 0.49828589 -0.40486256 0.87330348 +H -1.98734220 -0.20399494 0.90666062 +H -2.00431485 -0.19459473 -0.86666460 +H -2.26171819 -2.33824298 0.01034748 +12 +Properties=species:S:1:pos:R:3 A=28.29567 B=4.14901 C=3.88349 mu=1.0363 alpha=39.34 epsHOMO=-0.2503 epsLUMO=0.0925 epsgap=0.3428 =368.9331 zpve=0.107895 U0=-194.254127 U=-194.248585 H=-194.247641 G=-194.281899 Cv=17.888 pbc="F F F" +C -0.00519551 1.50868224 0.03308760 +C 0.01316580 -0.01037819 0.01988643 +O 0.69758944 -0.46344140 1.16868979 +C 0.76688491 -1.86508183 1.24602669 +H 1.01445476 1.90423799 0.02996018 +H -0.52990866 1.89184059 -0.84726911 +H -0.51263765 1.87805843 0.92875424 +H -1.01599507 -0.40998729 0.00714282 +H 0.51093143 -0.38369435 -0.89219395 +H -0.23415841 -2.32451489 1.28977780 +H 1.30129276 -2.29853663 0.38486095 +H 1.30990287 -2.11811998 2.16013206 +10 +Properties=species:S:1:pos:R:3 A=14.79671 B=5.6956 C=4.58846 mu=0.0075 alpha=31.42 epsHOMO=-0.2594 epsLUMO=0.0584 epsgap=0.3179 =297.8398 zpve=0.085172 U0=-230.183076 U=-230.177723 H=-230.176779 G=-230.211195 Cv=16.837 pbc="F F F" +O -0.01418735 1.42642242 -0.05423651 +C -0.00391839 0.00717714 0.03496062 +C -1.42317019 -0.55560600 -0.01256639 +O -2.11229413 -0.10563875 -1.17228313 +H -0.18987882 1.64154705 -0.97555148 +H 0.59659504 -0.43315430 -0.77409095 +H 0.47311116 -0.24903733 0.98747216 +H -1.39494859 -1.64975279 -0.06283188 +H -1.96497417 -0.27216915 0.90131972 +H -2.35925991 0.80944396 -1.00614597 +12 +Properties=species:S:1:pos:R:3 A=15.61472 B=6.31363 C=5.54514 mu=0.1136 alpha=41.96 epsHOMO=-0.2727 epsLUMO=0.1012 epsgap=0.3738 =298.6061 zpve=0.109284 U0=-157.116735 U=-157.11209 H=-157.111146 G=-157.143262 Cv=16.49 pbc="F F F" +C -0.03602245 1.52092949 0.01569161 +C 0.01938487 0.01004403 0.04814953 +C 1.30891671 -0.71251995 -0.24920416 +C 0.75347423 -0.70267714 1.15564676 +H 0.90105691 1.95389291 0.38283338 +H -0.19640365 1.89437369 -1.00208569 +H -0.84685273 1.90588930 0.64451322 +H -0.88416809 -0.48001889 -0.30566335 +H 1.26900901 -1.63903068 -0.81150371 +H 2.19010738 -0.11131209 -0.44927513 +H 1.26248862 -0.09487455 1.89690028 +H 0.33540836 -1.62248918 1.54980695 +10 +Properties=species:S:1:pos:R:3 A=18.21931 B=6.63877 C=5.92459 mu=1.812 alpha=35.01 epsHOMO=-0.2633 epsLUMO=0.1052 epsgap=0.3685 =267.2979 zpve=0.085275 U0=-193.039603 U=-193.035186 H=-193.034242 G=-193.065979 Cv=14.764 pbc="F F F" +C -0.01646343 1.51830705 0.00771445 +C -0.02743227 0.01657694 -0.10889741 +C 0.77296553 -0.70131886 -1.10863115 +O 1.17212293 -0.66702969 0.26278829 +H 0.91865980 1.92914217 -0.38285880 +H -0.85158014 1.95456506 -0.55109460 +H -0.11487702 1.82596470 1.05397777 +H -0.93582598 -0.47350600 0.24682793 +H 0.44443922 -1.67201495 -1.47810622 +H 1.40538284 -0.13600339 -1.79271491 +11 +Properties=species:S:1:pos:R:3 A=16.58914 B=7.18798 C=6.11415 mu=1.1353 alpha=39.02 epsHOMO=-0.2304 epsLUMO=0.0968 epsgap=0.3271 =270.5508 zpve=0.097671 U0=-173.147782 U=-173.143343 H=-173.142399 G=-173.174073 Cv=15.298 pbc="F F F" +C -0.05275541 1.47419574 0.00999108 +N 0.01940516 0.02189947 0.06334866 +C 1.32511048 -0.56446850 -0.21420725 +C 0.78051759 -0.54057993 1.17242760 +H 0.86784202 1.97176076 0.36297285 +H -0.23845155 1.79095005 -1.02142866 +H -0.88683448 1.81938959 0.62950398 +H 1.31992909 -1.48186782 -0.79602038 +H 2.15202820 0.11020204 -0.43285248 +H 1.24563570 0.14996098 1.87499245 +H 0.37013358 -1.44020447 1.62233365 +10 +Properties=species:S:1:pos:R:3 A=16.79477 B=6.71015 C=5.86781 mu=1.3894 alpha=34.64 epsHOMO=-0.239 epsLUMO=0.0775 epsgap=0.3166 =263.966 zpve=0.085106 U0=-193.034988 U=-193.030356 H=-193.029411 G=-193.061689 Cv=15.679 pbc="F F F" +O 0.21577583 1.35386859 -0.10695107 +C 0.01628099 -0.02832718 -0.02915694 +C -0.39081465 -0.71497009 1.24315669 +C -1.35118138 -0.64280380 0.06273589 +H -0.43642338 1.79062849 0.45006761 +H 0.74981167 -0.52404050 -0.65624767 +H 0.05959375 -1.66840483 1.49729237 +H -0.61369353 -0.08848006 2.10170640 +H -2.19821932 0.03058430 0.15411451 +H -1.56395912 -1.54640426 -0.49826515 +12 +Properties=species:S:1:pos:R:3 A=10.66107 B=10.66107 C=6.30452 mu=0 alpha=41.83 epsHOMO=-0.2982 epsLUMO=0.0956 epsgap=0.3938 =268.4432 zpve=0.110511 U0=-157.115484 U=-157.111322 H=-157.110378 G=-157.141657 Cv=14.696 pbc="F F F" +C -0.02542957 1.54032578 -0.04215944 +C 1.52564399 1.50419989 0.04121276 +C 1.42146727 0.06146790 0.60844885 +C -0.02638833 -0.01070956 0.04935088 +H -0.46591372 1.99639894 0.84962894 +H -0.47900239 2.00028207 -0.92365389 +H 1.98248278 1.51375334 -0.95303183 +H 2.02191365 2.25986579 0.65522129 +H 2.14291679 -0.67956358 0.25531480 +H 1.43105853 0.05751479 1.70261879 +H -0.79053440 -0.48530296 0.66996573 +H -0.05233245 -0.47238446 -0.94236394 +10 +Properties=species:S:1:pos:R:3 A=12.06545 B=11.77731 C=6.71997 mu=1.7978 alpha=34.56 epsHOMO=-0.2424 epsLUMO=0.0859 epsgap=0.3283 =236.9759 zpve=0.086675 U0=-193.034094 U=-193.029968 H=-193.029024 G=-193.060777 Cv=12.915 pbc="F F F" +C -0.03489789 1.55259455 -0.08507691 +C 1.49349183 1.45459700 0.10114677 +O 1.42725884 0.02348990 0.27254886 +C -0.00634758 0.02236494 0.10944630 +H -0.56579210 2.11301721 0.68591527 +H -0.36628352 1.89393380 -1.06692327 +H 2.10031724 1.73525720 -0.76898349 +H 1.90023090 1.95506611 0.98896748 +H -0.51987849 -0.35595179 1.00235948 +H -0.31970062 -0.57567421 -0.75559275 +12 +Properties=species:S:1:pos:R:3 A=8.63483 B=4.11977 C=2.88825 mu=0.6875 alpha=45.37 epsHOMO=-0.2392 epsLUMO=0.0192 epsgap=0.2584 =452.5112 zpve=0.100501 U0=-248.375248 U=-248.368823 H=-248.367879 G=-248.405354 Cv=21.616 pbc="F F F" +C -0.10255370 1.49907127 -0.00133642 +C -0.00519774 -0.00343114 -0.02723470 +C -0.00688536 -0.76890740 1.26434744 +N 0.08186799 -0.69202791 -1.10087306 +O 0.07439067 0.13215394 -2.24195258 +H 0.78342093 1.94690862 -0.46354050 +H -0.96150430 1.83614082 -0.59021965 +H -0.19854173 1.87462989 1.01931607 +H -0.92620012 -0.57297946 1.82982479 +H 0.07256154 -1.84064782 1.07516863 +H 0.82937178 -0.45553340 1.90133089 +H 0.13975924 -0.51254299 -2.95389260 +10 +Properties=species:S:1:pos:R:3 A=9.17136 B=9.04195 C=4.5531 mu=1.8689 alpha=43.14 epsHOMO=-0.2029 epsLUMO=0.0499 epsgap=0.2528 =303.9808 zpve=0.082433 U0=-210.101789 U=-210.097816 H=-210.096872 G=-210.12818 Cv=14.821 pbc="F F F" +N -0.00829694 1.35362838 0.00995971 +C 1.28033254 1.82457421 -0.00022459 +C 2.12216639 0.73698898 -0.01445600 +C 1.30849904 -0.43109580 -0.01284154 +C -0.00342782 -0.01836884 0.00235736 +H -0.83243234 1.92772668 0.02122995 +H 1.48471820 2.88312630 0.00354313 +H 3.20066918 0.77343077 -0.02488416 +H 1.64810599 -1.45539683 -0.02180394 +H -0.92551647 -0.57697054 0.00839402 +9 +Properties=species:S:1:pos:R:3 A=9.77329 B=9.41192 C=4.7946 mu=3.6193 alpha=39.13 epsHOMO=-0.2253 epsLUMO=0.0332 epsgap=0.2585 =283.6817 zpve=0.071145 U0=-226.160842 U=-226.157088 H=-226.156144 G=-226.187104 Cv=13.371 pbc="F F F" +N -0.00996090 1.35636172 0.01000855 +C 1.29535422 1.79575578 -0.00047017 +C 2.05550519 0.65637438 -0.01422927 +N 1.25385745 -0.46275132 -0.01260894 +C 0.02301170 -0.00706382 0.00200146 +H -0.83195718 1.93618436 0.02132575 +H 1.54553961 2.84344998 0.00289054 +H 3.13177434 0.57569766 -0.02524155 +H -0.87667864 -0.60414531 0.00750794 +9 +Properties=species:S:1:pos:R:3 A=9.50228 B=9.29497 C=4.69874 mu=0.5571 alpha=39.2 epsHOMO=-0.2246 epsLUMO=0.0199 epsgap=0.2445 =289.005 zpve=0.069883 U0=-229.969129 U=-229.965414 H=-229.96447 G=-229.995393 Cv=13.358 pbc="F F F" +O -0.03255819 1.35065130 0.00967376 +C 1.25319237 1.79167710 -0.00030351 +C 2.11664681 0.74375623 -0.01441494 +C 1.30397796 -0.43852387 -0.01283316 +C 0.01629568 -0.00777185 0.00191294 +H 1.37951089 2.86161135 0.00427433 +H 3.19376406 0.79865501 -0.02458604 +H 1.63858893 -1.46383271 -0.02156949 +H -0.93736295 -0.50899925 0.00843891 +8 +Properties=species:S:1:pos:R:3 A=10.10926 B=9.69372 C=4.94857 mu=1.5081 alpha=35.17 epsHOMO=-0.2509 epsLUMO=0.001 epsgap=0.2519 =269.2444 zpve=0.058593 U0=-246.02915 U=-246.025614 H=-246.024669 G=-246.055309 Cv=12.04 pbc="F F F" +O -0.03808298 1.35643965 0.00975193 +C 1.26496982 1.76855319 -0.00061744 +C 2.04955750 0.66630033 -0.01406047 +N 1.24227075 -0.46732066 -0.01237541 +C 0.04019820 0.00561577 0.00183569 +H 1.43513907 2.83095265 0.00340823 +H 3.12532898 0.59783015 -0.02480757 +H -0.89387707 -0.53342154 0.00796935 +17 +Properties=species:S:1:pos:R:3 A=4.4178 B=4.41753 C=4.41717 mu=0.0003 alpha=56.01 epsHOMO=-0.3145 epsLUMO=0.0737 epsgap=0.3882 =486.2719 zpve=0.158836 U0=-197.632222 U=-197.625241 H=-197.624297 G=-197.661411 Cv=26.084 pbc="F F F" +C -0.01859029 1.53486266 0.01039904 +C 0.00210320 -0.00413672 0.00196980 +C 0.74643954 -0.51390760 1.24887638 +C -1.44190166 -0.53673615 0.01311457 +C 0.72234971 -0.50049606 -1.26445632 +H 0.99776928 1.94420529 0.00435474 +H -0.54181883 1.92841415 -0.86819911 +H -0.52758402 1.91888376 0.90148530 +H 0.25549576 -0.17602728 2.16833067 +H 0.77815389 -1.60892372 1.27088904 +H 1.77964786 -0.14975834 1.26944035 +H -1.99871895 -0.18888794 -0.86408066 +H -1.45956909 -1.63227235 0.00649916 +H -1.98088827 -0.19979639 0.90561580 +H 1.75482473 -0.13554018 -1.30118083 +H 0.75396989 -1.59524036 -1.29822280 +H 0.21358221 -0.15343900 -2.17067181 +15 +Properties=species:S:1:pos:R:3 A=4.69474 B=4.66938 C=4.47909 mu=1.384 alpha=49.04 epsHOMO=-0.2601 epsLUMO=0.0664 epsgap=0.3265 =449.0573 zpve=0.134977 U0=-233.560626 U=-233.553779 H=-233.552834 G=-233.589759 Cv=25.128 pbc="F F F" +C -0.00855999 1.54270147 0.00152717 +C 0.00506780 0.00702635 0.01856160 +C 0.76137731 -0.51839196 1.24766443 +C -1.42012774 -0.54933183 -0.02116008 +O 0.62590477 -0.48363745 -1.17657057 +H 1.01361406 1.94020776 0.00281128 +H -0.51459669 1.90702466 -0.89705781 +H -0.52214815 1.94882514 0.87918344 +H 0.28130613 -0.20165548 2.17943598 +H 0.79965506 -1.61131746 1.23022549 +H 1.79096916 -0.14072935 1.26083003 +H -1.93854829 -0.19910724 -0.91828281 +H -1.39937632 -1.64259062 -0.04563833 +H -1.98850725 -0.23059656 0.85726520 +H 1.53111188 -0.15488046 -1.19210222 +9 +Properties=species:S:1:pos:R:3 A=10.21876 B=4.04324 C=2.94978 mu=2.8579 alpha=42.02 epsHOMO=-0.2654 epsLUMO=-0.0575 epsgap=0.2079 =416.7799 zpve=0.065175 U0=-229.927277 U=-229.921622 H=-229.920677 G=-229.955843 Cv=18.723 pbc="F F F" +C -0.00693851 1.49559567 -0.01063358 +C -0.02986170 -0.01594623 0.06248673 +O -0.08815239 -0.63215062 1.10334812 +C 0.02336981 -0.70256747 -1.22062379 +C 0.06738132 -1.26058341 -2.28623129 +H 0.90429806 1.83281887 -0.51655384 +H -0.85338524 1.85556926 -0.60552819 +H -0.05237764 1.91099807 0.99695949 +H 0.10466868 -1.77036047 -3.21832617 +8 +Properties=species:S:1:pos:R:3 A=10.16063 B=4.15847 C=3.0056 mu=3.3351 alpha=37.08 epsHOMO=-0.3007 epsLUMO=-0.0889 epsgap=0.2118 =397.7757 zpve=0.05451 U0=-246.027383 U=-246.022024 H=-246.02108 G=-246.055769 Cv=16.963 pbc="F F F" +C -0.01171097 1.49973776 -0.01213268 +C -0.02919740 -0.00338745 0.07151218 +O -0.09164028 -0.64592927 1.08732241 +C 0.03831104 -0.69690258 -1.23748557 +N 0.09136286 -1.22982650 -2.26228068 +H 0.90093132 1.83370670 -0.51814928 +H -0.85663933 1.84864400 -0.61618135 +H -0.06416540 1.92131542 0.99203818 +8 +Properties=species:S:1:pos:R:3 A=10.68423 B=4.3198 C=3.07993 mu=5.1815 alpha=38.31 epsHOMO=-0.2739 epsLUMO=-0.0438 epsgap=0.2301 =384.5574 zpve=0.056619 U0=-242.19573 U=-242.190591 H=-242.189646 G=-242.223513 Cv=17.465 pbc="F F F" +N -0.05232108 1.34991769 0.15535538 +C 0.08549378 -0.01476951 0.02668890 +N 1.14555215 -0.71993906 -0.03966037 +C -1.19426556 -0.71152088 0.01802151 +N -2.22747610 -1.22790543 0.00132148 +H 0.75474469 1.91998737 -0.04411334 +H -0.94458527 1.76600473 -0.05932293 +H 1.98312429 -0.13415500 -0.02878551 +9 +Properties=species:S:1:pos:R:3 A=9.08854 B=4.42607 C=3.03169 mu=0.9461 alpha=36.51 epsHOMO=-0.2538 epsLUMO=-0.0964 epsgap=0.1574 =399.222 zpve=0.064992 U0=-267.10335 U=-267.097658 H=-267.096714 G=-267.132534 Cv=17.806 pbc="F F F" +C -0.43126066 1.30586664 -0.12758585 +C 0.25285715 -0.01026988 0.13138867 +O 0.69872099 -0.36890333 1.19604690 +C 0.38978943 -0.96773680 -1.06226208 +O -0.01611268 -0.71564293 -2.16583718 +H 0.10006565 1.85324490 -0.91332597 +H -1.44270433 1.13069361 -0.50923371 +H -0.46757554 1.89548158 0.78836479 +H 0.90329886 -1.91558845 -0.79531972 +9 +Properties=species:S:1:pos:R:3 A=10.08927 B=4.54115 C=3.13487 mu=2.7707 alpha=38.09 epsHOMO=-0.2561 epsLUMO=-0.064 epsgap=0.192 =384.4827 zpve=0.067668 U0=-263.278851 U=-263.273589 H=-263.272645 G=-263.306835 Cv=17.972 pbc="F F F" +N -0.16032929 1.08528962 -0.45398652 +C 0.18649127 -0.08762327 0.14758021 +N 1.28979627 -0.46427423 0.67927030 +C -0.94204384 -1.08440264 0.20423621 +O -2.01802205 -0.89007687 -0.30583149 +H 0.54574437 1.73837930 -0.74689246 +H -1.04684920 1.09570857 -0.93607796 +H 2.01738195 0.24991828 0.59881811 +H -0.67740148 -2.01003995 0.74746441 +13 +Properties=species:S:1:pos:R:3 A=7.92874 B=3.8272 C=2.82581 mu=0.6578 alpha=51.2 epsHOMO=-0.2589 epsLUMO=0.0571 epsgap=0.316 =481.9854 zpve=0.112471 U0=-195.186772 U=-195.180446 H=-195.179502 G=-195.215658 Cv=22.569 pbc="F F F" +C -0.01763434 1.54859468 -0.00253584 +C -0.01719180 0.00735789 0.03269604 +C 0.75818463 -0.52820155 1.25278862 +C -1.38213303 -0.51768438 0.00775516 +C -2.50796392 -0.94005629 0.00478552 +H 1.00944396 1.92639613 -0.02632830 +H -0.54514614 1.92217052 -0.88393459 +H -0.51243000 1.95339892 0.88560642 +H 0.49366179 -0.34904155 -0.87265890 +H 0.28968458 -0.19345372 2.18334679 +H 0.77833392 -1.62102506 1.25783727 +H 1.78952492 -0.16181727 1.23574954 +H -3.49998244 -1.31810165 -0.00723572 +12 +Properties=species:S:1:pos:R:3 A=7.90009 B=3.95466 C=2.88643 mu=3.9512 alpha=46.23 epsHOMO=-0.318 epsLUMO=0.0365 epsgap=0.3545 =460.694 zpve=0.102281 U0=-211.295796 U=-211.289821 H=-211.288877 G=-211.324525 Cv=20.467 pbc="F F F" +C -0.00242350 1.55035837 0.01056187 +C -0.01856600 0.01004352 -0.02261770 +C -1.45045318 -0.55766178 0.01293347 +C 0.70125749 -0.48583168 -1.20172764 +N 1.26190946 -0.87126766 -2.13619740 +H 1.01959496 1.93673215 0.00349668 +H -0.52972844 1.96141639 -0.85498386 +H -0.50134251 1.90346839 0.91755862 +H 0.52481877 -0.36222456 0.85525462 +H -2.02427903 -0.21428716 -0.85251869 +H -1.44438296 -1.65026927 0.00754107 +H -1.95805494 -0.21725882 0.91996760 +11 +Properties=species:S:1:pos:R:3 A=8.30095 B=3.97615 C=2.93764 mu=2.7429 alpha=42.87 epsHOMO=-0.2704 epsLUMO=0.0278 epsgap=0.2983 =440.0738 zpve=0.091554 U0=-227.338075 U=-227.332253 H=-227.331309 G=-227.366638 Cv=19.946 pbc="F F F" +C -0.01064295 1.54128691 0.00722087 +C -0.00203811 0.00756015 0.03863463 +N 0.76268677 -0.47101822 1.19250856 +C -1.38541954 -0.52099256 -0.00194097 +N -2.45680847 -0.95636072 0.00694969 +H 1.02043523 1.90106589 0.00392365 +H -0.52873161 1.91193452 -0.88031480 +H -0.51849536 1.94150431 0.89013197 +H 0.50418828 -0.35805500 -0.86276072 +H 0.30070681 -0.18364934 2.05155305 +H 0.78148992 -1.48670299 1.20428183 +11 +Properties=species:S:1:pos:R:3 A=8.55919 B=3.89952 C=2.91869 mu=1.3582 alpha=44.03 epsHOMO=-0.2665 epsLUMO=0.0336 epsgap=0.3001 =444.6452 zpve=0.088908 U0=-231.108368 U=-231.102292 H=-231.101348 G=-231.137061 Cv=21.306 pbc="F F F" +C -0.00754278 1.55566144 0.08650633 +C 0.01207541 0.02096553 0.04935916 +O -1.29150251 -0.52785128 0.22126386 +C 0.65093362 -0.47718651 -1.17430507 +C 1.13902673 -0.86577343 -2.20205518 +H 1.00824243 1.95969458 0.04929733 +H -0.56272245 1.95192010 -0.76978085 +H -0.49328161 1.88929438 1.00704123 +H 0.57811967 -0.34464907 0.91458864 +H -1.78516532 -0.35903262 -0.58909400 +H 1.58078877 -1.22365060 -3.09919447 +10 +Properties=species:S:1:pos:R:3 A=8.55908 B=4.01671 C=2.97882 mu=3.269 alpha=39.28 epsHOMO=-0.3051 epsLUMO=0.0115 epsgap=0.3166 =424.3395 zpve=0.078602 U0=-247.214861 U=-247.209162 H=-247.208218 G=-247.243338 Cv=19.252 pbc="F F F" +C -0.00992462 1.54951908 0.00732200 +C 0.00740485 0.01722020 0.05031270 +O 0.72085722 -0.49630479 1.15864583 +C -1.36995095 -0.52355929 0.00894432 +N -2.45081572 -0.93233138 0.00716912 +H 1.01892314 1.91630447 0.02724149 +H -0.50261490 1.90969362 -0.89997951 +H -0.54800426 1.95377611 0.87053664 +H 0.53602846 -0.36494195 -0.82970945 +H 0.27702643 -0.20644534 1.96421773 +13 +Properties=species:S:1:pos:R:3 A=7.66289 B=3.70925 C=2.79937 mu=2.6921 alpha=46.58 epsHOMO=-0.2469 epsLUMO=-0.0188 epsgap=0.2281 =482.0475 zpve=0.112328 U0=-232.364952 U=-232.358577 H=-232.357633 G=-232.394589 Cv=21.434 pbc="F F F" +C -0.02629647 1.53877116 -0.00783747 +C 0.01468904 0.00095310 0.00166037 +C 0.74737862 -0.53388859 1.24420471 +C -1.40211264 -0.53859257 -0.01557820 +O -1.87620455 -1.23582351 -0.87399559 +H 0.98823696 1.94625080 0.03705522 +H -0.50725090 1.92153422 -0.91285565 +H -0.57756514 1.92360883 0.85796386 +H 0.50584680 -0.36421091 -0.90619124 +H 0.22958380 -0.23909403 2.16431052 +H 0.81692736 -1.62559499 1.22973438 +H 1.76267153 -0.12846566 1.29050755 +H -2.00861510 -0.22792742 0.87121666 +11 +Properties=species:S:1:pos:R:3 A=8.31096 B=4.07963 C=2.92918 mu=2.8354 alpha=39.16 epsHOMO=-0.255 epsLUMO=-0.0279 epsgap=0.2271 =432.1489 zpve=0.088443 U0=-268.287661 U=-268.281505 H=-268.280561 G=-268.316982 Cv=20.344 pbc="F F F" +C -0.05483118 1.46032843 -0.17068647 +C 0.07105714 -0.03524485 0.11225841 +O 0.58204486 -0.33316656 1.40176256 +C -1.27639279 -0.74383027 0.03051185 +O -2.11855775 -0.49643175 -0.79163412 +H 0.93158072 1.93091398 -0.23353204 +H -0.57713995 1.61290939 -1.11835562 +H -0.62444315 1.94776119 0.62573670 +H 0.69687521 -0.50071620 -0.67159471 +H 1.45603316 0.06066659 1.47858584 +H -1.40723217 -1.53388627 0.80211181 +12 +Properties=species:S:1:pos:R:3 A=8.9331 B=4.19405 C=2.96046 mu=3.7163 alpha=44.42 epsHOMO=-0.2424 epsLUMO=0.0327 epsgap=0.2751 =441.85 zpve=0.10227 U0=-248.430371 U=-248.424309 H=-248.423365 G=-248.459383 Cv=19.918 pbc="F F F" +C -0.09776499 1.44917268 0.04561984 +N 0.01043053 0.00373818 -0.00070600 +C 0.05323028 -0.71432112 1.25264891 +C 0.06728716 -0.64067225 -1.20060778 +O 0.03636432 -0.11006515 -2.29109228 +H 0.75650660 1.88747109 0.57647421 +H -0.11648577 1.81632103 -0.98049172 +H -1.01641106 1.75521548 0.56151415 +H -0.85453556 -0.53657675 1.84390168 +H 0.13297722 -1.78696336 1.05851351 +H 0.91637348 -0.40737846 1.85761345 +H 0.14762240 -1.73801339 -1.06805139 +11 +Properties=species:S:1:pos:R:3 A=10.13982 B=3.81346 C=2.86965 mu=2.9514 alpha=39.33 epsHOMO=-0.2699 epsLUMO=-0.0262 epsgap=0.2437 =440.1727 zpve=0.088924 U0=-268.301176 U=-268.295084 H=-268.29414 G=-268.331307 Cv=19.824 pbc="F F F" +C -0.01708808 1.44281136 0.03225501 +C -0.05544542 -0.06560572 -0.02375999 +O -0.17379913 -0.76196233 0.96223129 +C 0.06068107 -0.73615179 -1.38825252 +O 0.00877771 -2.12574390 -1.27749486 +H 0.92062950 1.81463913 -0.39522215 +H -0.83050523 1.86542281 -0.56780350 +H -0.10911975 1.78049045 1.06493675 +H -0.75015067 -0.35235060 -2.03056074 +H 1.00312898 -0.40389029 -1.85592942 +H -0.09063255 -2.29450960 -0.32608019 +13 +Properties=species:S:1:pos:R:3 A=9.55216 B=3.57844 C=2.7341 mu=2.6168 alpha=46.19 epsHOMO=-0.2423 epsLUMO=-0.0072 epsgap=0.2351 =489.8518 zpve=0.112006 U0=-232.377706 U=-232.371073 H=-232.370129 G=-232.408256 Cv=21.716 pbc="F F F" +C -0.04384102 1.54099793 -0.03913814 +C 0.02765132 0.01885817 0.04778773 +C 0.76814644 -0.48842218 1.28000847 +C 0.87850208 -1.99746312 1.42393323 +O 1.24179142 0.26651340 2.09788702 +H 0.95796454 1.97690198 -0.06816012 +H -0.58447717 1.85356031 -0.93690369 +H -0.55173626 1.95737759 0.83440529 +H -0.97692824 -0.42709877 0.05353178 +H 0.51853486 -0.40806507 -0.83809409 +H 1.39924980 -2.42678188 0.56053177 +H 1.42001187 -2.24449367 2.33776426 +H -0.11750602 -2.45360651 1.45141965 +12 +Properties=species:S:1:pos:R:3 A=9.78802 B=3.78441 C=2.84416 mu=3.499 alpha=42.54 epsHOMO=-0.2438 epsLUMO=0.0355 epsgap=0.2793 =457.447 zpve=0.101847 U0=-248.448467 U=-248.441988 H=-248.441044 G=-248.478935 Cv=21.374 pbc="F F F" +C -0.00220144 1.53344329 -0.05960369 +C -0.03235837 0.01206167 0.06840265 +C 0.69666086 -0.48196462 1.31828322 +N 0.98104007 -1.82034162 1.31984698 +O 1.00392124 0.24606232 2.24136749 +H 1.02111190 1.89525169 -0.19182672 +H -0.59707204 1.86206427 -0.91645604 +H -0.39728839 1.99920712 0.84545201 +H -1.06936083 -0.34552935 0.13040806 +H 0.39947165 -0.46906818 -0.81777020 +H 0.63281951 -2.43917647 0.60874785 +H 1.35708014 -2.22217793 2.16303522 +12 +Properties=species:S:1:pos:R:3 A=10.01185 B=3.84195 C=2.87635 mu=3.5402 alpha=43.61 epsHOMO=-0.2418 epsLUMO=0.0387 epsgap=0.2805 =458.9803 zpve=0.101735 U0=-248.443503 U=-248.436899 H=-248.435955 G=-248.474272 Cv=20.967 pbc="F F F" +C 0.00619941 1.45933202 -0.03893859 +N -0.06411616 0.01422963 -0.12046901 +C -1.20595394 -0.68196796 0.16117120 +C -1.08982704 -2.19284899 0.02095775 +O -2.24482911 -0.14443077 0.49994418 +H 0.75053989 1.78372520 0.69715573 +H 0.25692001 1.90395263 -1.00876215 +H -0.97856026 1.81121438 0.27082194 +H 0.75820982 -0.49543660 -0.39464024 +H -0.09909703 -2.53543104 -0.28970003 +H -1.34097671 -2.65395851 0.97972885 +H -1.82903100 -2.53483935 -0.70813076 +11 +Properties=species:S:1:pos:R:3 A=10.44045 B=4.04692 C=2.98547 mu=3.5648 alpha=39.51 epsHOMO=-0.2436 epsLUMO=0.0599 epsgap=0.3034 =428.404 zpve=0.091713 U0=-264.504487 U=-264.498452 H=-264.497508 G=-264.533633 Cv=20.274 pbc="F F F" +C 0.00922630 1.45021814 -0.03194543 +N -0.01429488 -0.00054646 -0.01782667 +C -1.21576579 -0.67252403 0.04421896 +N -1.09733352 -2.04644898 -0.15997741 +O -2.28599299 -0.12893711 0.24196027 +H 0.89659038 1.81885022 0.49120949 +H 0.00233950 1.86388504 -1.04914155 +H -0.88562684 1.79943346 0.48353298 +H 0.75257305 -0.47506631 -0.46719265 +H -0.24882333 -2.48772194 0.16375654 +H -1.93419610 -2.53898393 0.11482880 +12 +Properties=species:S:1:pos:R:3 A=9.69683 B=4.1533 C=3.01703 mu=1.1876 alpha=43.57 epsHOMO=-0.2595 epsLUMO=0.0352 epsgap=0.2948 =443.1687 zpve=0.102062 U0=-248.416462 U=-248.410358 H=-248.409414 G=-248.445651 Cv=20.256 pbc="F F F" +C -0.09160695 1.37540046 -0.00729426 +O -0.06964534 -0.04831581 -0.11148812 +C 0.68114625 -0.56142673 -1.10732458 +C 0.60405298 -2.06701550 -1.08766892 +N 1.32645533 0.19266343 -1.89967731 +H 0.91463916 1.76843655 0.16257460 +H -0.48562826 1.82624615 -0.92235216 +H -0.73971430 1.60007423 0.84110605 +H -0.43430065 -2.39242162 -1.20325205 +H 1.20627110 -2.50049977 -1.88745640 +H 0.95651337 -2.44976670 -0.12501838 +H 1.83504115 -0.36104361 -2.58486055 +11 +Properties=species:S:1:pos:R:3 A=10.20392 B=4.16834 C=3.07281 mu=1.7569 alpha=39.33 epsHOMO=-0.2685 epsLUMO=0.0174 epsgap=0.2859 =427.6606 zpve=0.089436 U0=-268.32127 U=-268.315051 H=-268.314106 G=-268.351214 Cv=19.501 pbc="F F F" +C 0.07295254 1.38840919 0.06442046 +O 0.21049114 -0.03740028 0.04612736 +C 0.50102805 -0.57224288 -1.15975346 +C 0.62218715 -2.07378323 -1.06030684 +O 0.63922154 0.08224418 -2.16157325 +H 1.00029720 1.87062570 -0.25532064 +H -0.73338957 1.70782089 -0.60080454 +H -0.15751280 1.65154060 1.09692954 +H -0.31330001 -2.50202851 -0.68941906 +H 0.85646588 -2.48430275 -2.04157352 +H 1.40651685 -2.34055496 -0.34634301 +10 +Properties=species:S:1:pos:R:3 A=10.68182 B=4.39532 C=3.17969 mu=2.329 alpha=35.5 epsHOMO=-0.2669 epsLUMO=0.0575 epsgap=0.3244 =398.5908 zpve=0.079271 U0=-284.385189 U=-284.379361 H=-284.378417 G=-284.414085 Cv=19.084 pbc="F F F" +C -0.02645771 1.38305753 0.02085660 +O 0.04139566 -0.04439503 -0.00277452 +C 0.66775338 -0.56001625 -1.09000344 +N 0.72605063 -1.92219983 -0.98822954 +O 1.12952381 0.09648143 -1.99322180 +H 0.97529779 1.82044307 0.02387306 +H -0.57085698 1.76214621 -0.84790425 +H -0.55410722 1.63835731 0.94043594 +H 0.12662696 -2.38401590 -0.32566929 +H 0.97230070 -2.41798421 -1.82732573 +10 +Properties=species:S:1:pos:R:3 A=10.20696 B=3.93135 C=2.9219 mu=4.5676 alpha=35.87 epsHOMO=-0.246 epsLUMO=0.0273 epsgap=0.2733 =418.5967 zpve=0.078222 U0=-284.360325 U=-284.354148 H=-284.353204 G=-284.390143 Cv=20.089 pbc="F F F" +N -0.08115607 1.31807026 0.01276742 +C 0.05442259 -0.04477733 0.08155388 +O 1.12163074 -0.59783950 0.20940553 +C -1.28687786 -0.79011642 0.06178435 +O -1.04605114 -2.13954195 -0.23957158 +H 0.76623366 1.85991128 -0.04483425 +H -0.93021346 1.74567447 -0.31565615 +H -1.74559696 -0.65521334 1.05526700 +H -1.96026061 -0.31149222 -0.67026256 +H -1.85637296 -2.63017646 -0.07625478 +10 +Properties=species:S:1:pos:R:3 A=10.14389 B=4.0714 C=3.02223 mu=5.3004 alpha=35.19 epsHOMO=-0.2527 epsLUMO=0.0208 epsgap=0.2735 =408.0279 zpve=0.080317 U0=-284.372483 U=-284.367172 H=-284.366228 G=-284.40095 Cv=17.931 pbc="F F F" +N 0.01838100 0.93057357 0.04943058 +H -0.70674506 0.56116798 -0.55550134 +H 0.68248307 0.18430002 0.21487099 +H 0.21928084 2.79858558 -0.32670585 +C -0.54586914 1.44688585 1.30274586 +C -0.80466975 2.96030569 1.21052835 +O -0.21468822 3.53648884 0.15531687 +O -1.45295676 3.56338618 2.02143528 +H -1.47662579 0.96512183 1.62072169 +H 0.17781209 1.30324286 2.11157176 +13 +Properties=species:S:1:pos:R:3 A=6.6508 B=4.19317 C=3.39441 mu=2.2854 alpha=42.01 epsHOMO=-0.2597 epsLUMO=0.0631 epsgap=0.3228 =438.3028 zpve=0.11345 U0=-269.479234 U=-269.472993 H=-269.472049 G=-269.508213 Cv=22.072 pbc="F F F" +C -0.02775167 1.53421433 0.00651151 +C 0.08343246 0.01218277 0.05258986 +O 0.95856392 -0.48200710 -0.96694113 +C 0.69767574 -0.49516451 1.35948812 +O 2.02247062 -0.02842530 1.52222186 +H 0.94333763 1.98841434 0.21841589 +H -0.37320516 1.87354041 -0.97716908 +H -0.74773817 1.89256394 0.74926853 +H -0.91671848 -0.43697036 -0.06040528 +H 0.76726710 -0.01412177 -1.78502043 +H 0.11650002 -0.13351914 2.21392431 +H 0.65814685 -1.59563445 1.36274474 +H 2.46378566 -0.22762476 0.68698431 +17 +Properties=species:S:1:pos:R:3 A=7.26511 B=3.32874 C=2.54491 mu=0.0618 alpha=56.26 epsHOMO=-0.3085 epsLUMO=0.085 epsgap=0.3934 =565.8412 zpve=0.159632 U0=-197.629387 U=-197.622325 H=-197.621381 G=-197.659365 Cv=25.169 pbc="F F F" +C 0.05879035 1.56174169 -0.01945240 +C -0.01544024 0.03182306 0.00308332 +C -1.44103237 -0.54862028 0.05028629 +C -1.40777007 -2.07231030 -0.13012010 +C -2.18400529 -0.17659759 1.34114303 +H 1.09435638 1.90233607 -0.11900072 +H -0.50689566 1.97217319 -0.86388098 +H -0.34407951 2.00628082 0.89579522 +H 0.48926758 -0.36011214 -0.88953902 +H 0.55254938 -0.35139446 0.86269887 +H -2.00031575 -0.12153682 -0.79559684 +H -0.85501131 -2.55065810 0.68775438 +H -2.41787513 -2.49543628 -0.13720127 +H -0.91928762 -2.35363802 -1.06914014 +H -3.19100197 -0.60699559 1.35137051 +H -1.65197294 -0.56010584 2.22063481 +H -2.28793759 0.90575132 1.46079572 +15 +Properties=species:S:1:pos:R:3 A=8.11598 B=3.43678 C=2.66869 mu=1.3894 alpha=49.45 epsHOMO=-0.2617 epsLUMO=0.0733 epsgap=0.335 =521.8605 zpve=0.136091 U0=-233.555951 U=-233.549143 H=-233.548199 G=-233.585602 Cv=23.99 pbc="F F F" +C -0.03841227 1.55621396 0.00935837 +C 0.01907135 0.02716079 -0.02074203 +C 0.73141506 -0.52709328 -1.25454422 +C 0.83975868 -2.05206973 -1.22872655 +O -0.01226470 -0.08514394 -2.38973758 +H 0.96845664 1.98863424 0.03526234 +H -0.54377006 1.93824134 -0.88074407 +H -0.57652955 1.91383386 0.89256698 +H 0.53166867 -0.34991486 0.87240999 +H -0.99727186 -0.38638654 -0.00185289 +H 1.74909346 -0.09943025 -1.28826184 +H 1.34143968 -2.42487137 -2.12957624 +H 1.41822012 -2.39229108 -0.36340871 +H -0.15616765 -2.50443859 -1.18308875 +H 0.43090825 -0.40901616 -3.17979642 +15 +Properties=species:S:1:pos:R:3 A=7.55335 B=3.78323 C=2.80566 mu=1.0758 alpha=49.8 epsHOMO=-0.2476 epsLUMO=0.086 epsgap=0.3336 =507.9614 zpve=0.135681 U0=-233.545899 U=-233.539034 H=-233.53809 G=-233.57582 Cv=23.573 pbc="F F F" +C -0.00857605 1.38097833 0.09454670 +O -0.02255106 -0.00739461 -0.13062576 +C -1.30243341 -0.61997805 -0.02088309 +C -1.18687286 -1.97885751 -0.70303918 +C -1.75587824 -0.74662760 1.43714508 +H 1.00321550 1.73258087 -0.12443496 +H -0.71511468 1.90838275 -0.56674280 +H -0.24909065 1.64967237 1.13384681 +H -2.03737978 -0.00432241 -0.56884198 +H -0.44792779 -2.59945605 -0.18596870 +H -2.14751041 -2.50225525 -0.69102581 +H -0.86524212 -1.85860679 -1.74077836 +H -2.73321482 -1.23674908 1.49205117 +H -1.03621350 -1.34483828 2.00544671 +H -1.84898410 0.22935483 1.92198087 +15 +Properties=species:S:1:pos:R:3 A=6.14183 B=5.17679 C=3.79297 mu=0.1068 alpha=52.92 epsHOMO=-0.2633 epsLUMO=0.0893 epsgap=0.3526 =439.1643 zpve=0.137025 U0=-196.409349 U=-196.403398 H=-196.402453 G=-196.437676 Cv=22.258 pbc="F F F" +C -0.03913204 1.50456305 0.04978913 +C 0.00985856 -0.01113880 0.01248619 +C -1.24167981 -0.66663044 -0.53989979 +C 1.33803387 -0.66895748 -0.27400430 +C 0.75126442 -0.72221586 1.11862571 +H 0.88633040 1.92490040 0.45579358 +H -0.18183878 1.92045743 -0.95489291 +H -0.86832076 1.85815718 0.67439648 +H -1.43570890 -0.34344387 -1.56976411 +H -1.15326757 -1.75757800 -0.54433832 +H -2.12221416 -0.40570820 0.05951361 +H 1.34398374 -1.58235208 -0.86005084 +H 2.20196897 -0.03329084 -0.43929326 +H 1.21949576 -0.12246018 1.89246580 +H 0.36153319 -1.67153717 1.47171932 +13 +Properties=species:S:1:pos:R:3 A=6.49534 B=5.52329 C=3.9108 mu=1.8235 alpha=45.7 epsHOMO=-0.2596 epsLUMO=0.091 epsgap=0.3505 =405.521 zpve=0.112851 U0=-232.335768 U=-232.329981 H=-232.329037 G=-232.364091 Cv=20.719 pbc="F F F" +C -0.03970330 1.50954998 -0.04112233 +C -0.03023556 -0.00335329 -0.06498361 +C -1.24613189 -0.68356648 0.52531190 +C 0.78937201 -0.71129193 -1.06027559 +O 1.22546798 -0.60059036 0.29712283 +H 0.88992772 1.90948478 -0.45296558 +H -0.87952723 1.90350108 -0.62376642 +H -0.14448576 1.87590604 0.98604429 +H -2.15218727 -0.41012616 -0.02629495 +H -1.13412584 -1.77005431 0.49747032 +H -1.38586631 -0.38055453 1.56882757 +H 0.50712690 -1.71386874 -1.38085018 +H 1.37088104 -0.14369322 -1.78640853 +13 +Properties=species:S:1:pos:R:3 A=6.57648 B=5.31603 C=3.98453 mu=1.3822 alpha=45.85 epsHOMO=-0.2494 epsLUMO=0.0776 epsgap=0.327 =401.4888 zpve=0.113237 U0=-232.33341 U=-232.327734 H=-232.32679 G=-232.36147 Cv=21.17 pbc="F F F" +C -0.03714052 1.53215920 0.01332310 +C 0.01344335 0.02117019 0.01922005 +O -1.17476104 -0.59735284 -0.40931260 +C 1.30744798 -0.69902106 -0.27389650 +C 0.70844749 -0.71373504 1.12226318 +H 0.89026861 1.96240279 0.40276135 +H -0.17846151 1.91561262 -1.00518522 +H -0.87011232 1.88955201 0.62730953 +H -1.28352265 -0.40225391 -1.34690641 +H 1.23973813 -1.61642115 -0.84783774 +H 2.20543993 -0.11523820 -0.44744474 +H 1.19539159 -0.13889834 1.90240284 +H 0.24735439 -1.63670241 1.45378480 +10 +Properties=species:S:1:pos:R:3 A=12.18399 B=5.1384 C=3.78868 mu=2.5732 alpha=40.19 epsHOMO=-0.263 epsLUMO=0.0277 epsgap=0.2907 =352.0378 zpve=0.080558 U0=-247.201165 U=-247.196699 H=-247.195755 G=-247.22841 Cv=15.51 pbc="F F F" +N -0.04445152 1.25623533 0.31681915 +C -0.03914559 0.04913710 -0.01670558 +C -1.08749619 -1.04164446 -0.11488033 +C 0.09869688 -1.90754844 -0.58225894 +O 0.99647508 -0.76306629 -0.44028010 +H 0.88935980 1.66481350 0.24916893 +H -1.54324114 -1.32235812 0.83572172 +H -1.86910036 -0.85713839 -0.85325910 +H 0.39739753 -2.72227350 0.08158721 +H 0.06945080 -2.25418345 -1.61796084 +11 +Properties=species:S:1:pos:R:3 A=10.79571 B=4.78732 C=3.54292 mu=2.7119 alpha=42.77 epsHOMO=-0.2415 epsLUMO=-0.0194 epsgap=0.2222 =379.6371 zpve=0.090544 U0=-231.15578 U=-231.150804 H=-231.149859 G=-231.184401 Cv=17.076 pbc="F F F" +O -0.00101746 0.01846628 -0.20114742 +C -0.01405811 1.19658059 0.00205306 +C -1.13542911 2.22979148 0.21957980 +C -0.03500884 3.29097637 0.53052223 +C 1.08469664 2.25947795 0.18994331 +H -1.71642814 2.41772662 -0.68901078 +H -1.83392757 1.98415059 1.02444244 +H -0.05534741 4.17585264 -0.10670963 +H -0.02541477 3.61399048 1.57278917 +H 1.81074389 2.03288534 0.97578973 +H 1.63600801 2.46255380 -0.73376244 +10 +Properties=species:S:1:pos:R:3 A=12.23436 B=4.97895 C=3.70561 mu=3.6671 alpha=39.73 epsHOMO=-0.25 epsLUMO=0.038 epsgap=0.288 =355.0934 zpve=0.080442 U0=-247.225618 U=-247.220897 H=-247.219953 G=-247.253218 Cv=16.1 pbc="F F F" +O 0.03184134 -0.03461682 0.00849836 +C -0.02440334 1.16440533 0.02160811 +C -1.14541322 2.23712809 0.03012901 +C 0.00928805 3.27945878 0.04557758 +N 0.93843838 2.14652109 0.03554396 +H -1.77030529 2.23779730 -0.86428437 +H -1.77632809 2.21765386 0.92007934 +H 0.07170564 3.91863516 -0.84072193 +H 0.06622603 3.89826625 0.94657952 +H 1.94616840 2.09535713 0.03855945 +9 +Properties=species:S:1:pos:R:3 A=12.44643 B=5.23328 C=3.86599 mu=3.9339 alpha=35.4 epsHOMO=-0.2788 epsLUMO=0.0089 epsgap=0.2878 =336.0792 zpve=0.068574 U0=-267.106213 U=-267.101929 H=-267.100985 G=-267.13332 Cv=14.483 pbc="F F F" +O 0.04424004 0.03933243 -0.33071104 +C -0.04854479 1.17416230 0.00410076 +C -1.14211656 2.23611850 0.15338361 +C 0.02332538 3.12357010 0.61681625 +O 0.95663808 2.01190122 0.42603746 +H -1.62573755 2.51482212 -0.78401102 +H -1.90009213 1.99553386 0.90028663 +H 0.28368077 3.96172751 -0.03229287 +H 0.00782250 3.43942655 1.66162725 +10 +Properties=species:S:1:pos:R:3 A=11.54185 B=4.90368 C=3.63309 mu=2.5257 alpha=39.34 epsHOMO=-0.2437 epsLUMO=-0.0258 epsgap=0.2179 =359.152 zpve=0.07965 U0=-247.190194 U=-247.185543 H=-247.184599 G=-247.217688 Cv=16.083 pbc="F F F" +O 0.00053891 0.00665475 -0.09743049 +C -0.01371990 1.19213881 0.03139936 +C -1.10668681 2.26612284 0.17247913 +N -0.03543445 3.25123475 0.48533693 +C 1.05328615 2.29521506 0.14383904 +H -1.65047970 2.42796175 -0.76886054 +H -1.83606786 2.11370530 0.97567410 +H -0.05434600 4.07193609 -0.10727051 +H 1.80754206 2.16277968 0.92736250 +H 1.56737937 2.47130277 -0.81152688 +9 +Properties=species:S:1:pos:R:3 A=12.18264 B=4.94228 C=3.68162 mu=0.8477 alpha=35.94 epsHOMO=-0.2647 epsLUMO=-0.0352 epsgap=0.2295 =344.5473 zpve=0.066989 U0=-267.068488 U=-267.063976 H=-267.063032 G=-267.095887 Cv=15.115 pbc="F F F" +O -0.00031692 0.00676321 -0.17139774 +C -0.01417098 1.18672865 -0.00980279 +C -1.08283120 2.27653381 0.15574094 +O -0.03856115 3.26460423 0.27513986 +C 1.02857270 2.30515693 0.12774311 +H -1.72923855 2.43647507 -0.71671274 +H -1.70219898 2.19346725 1.05800754 +H 1.67366781 2.23923293 1.01324179 +H 1.64705068 2.48224548 -0.76148355 +15 +Properties=species:S:1:pos:R:3 A=9.63416 B=4.10254 C=3.28665 mu=0.095 alpha=52.94 epsHOMO=-0.2896 epsLUMO=0.0927 epsgap=0.3823 =455.0215 zpve=0.138424 U0=-196.407957 U=-196.40245 H=-196.401505 G=-196.436159 Cv=20.299 pbc="F F F" +C -0.47005934 1.44206547 -0.06684548 +C 0.14287306 0.05485144 0.03747984 +C 1.37254693 -0.30295273 -0.84679168 +C 1.95947994 -1.09364561 0.35326039 +C 0.99887433 -0.30768787 1.28563099 +H 0.29210839 2.21844829 0.06844100 +H -0.93614604 1.60094605 -1.04612799 +H -1.24148161 1.59707353 0.69627593 +H -0.63517341 -0.70560132 -0.10055095 +H 1.19338376 -0.84118177 -1.78129390 +H 1.96867777 0.58857708 -1.07004184 +H 1.69873597 -2.15500718 0.30521100 +H 3.03253510 -1.01077235 0.54148058 +H 1.48290386 0.58242428 1.70211026 +H 0.51304296 -0.84979686 2.10121062 +13 +Properties=species:S:1:pos:R:3 A=9.93129 B=4.56362 C=3.63704 mu=1.6826 alpha=45.72 epsHOMO=-0.241 epsLUMO=0.0915 epsgap=0.3325 =407.6909 zpve=0.11459 U0=-232.33123 U=-232.325877 H=-232.324933 G=-232.359589 Cv=18.582 pbc="F F F" +C -0.32308228 1.53751451 0.01947624 +C 0.11847214 0.08900172 -0.00523140 +C 0.87489284 -0.43763303 -1.24721738 +C 1.97841048 -0.80657483 -0.23740356 +O 1.27344926 -0.15419108 0.83794040 +H 0.49211985 2.19658795 -0.29527664 +H -1.17615835 1.68923490 -0.65134808 +H -0.62776963 1.82747912 1.03013205 +H -0.71410200 -0.56389187 0.29597305 +H 0.41033314 -1.26269706 -1.78910031 +H 1.15560811 0.34596269 -1.95459519 +H 2.09501012 -1.88349764 -0.05606083 +H 2.96970344 -0.36924147 -0.40408009 +13 +Properties=species:S:1:pos:R:3 A=10.13697 B=4.32512 C=3.50912 mu=1.8995 alpha=45.45 epsHOMO=-0.2419 epsLUMO=0.0814 epsgap=0.3233 =414.1575 zpve=0.114694 U0=-232.325947 U=-232.320548 H=-232.319604 G=-232.354576 Cv=18.443 pbc="F F F" +C -0.18371124 1.54668909 -0.01671129 +C 0.04513382 0.04386724 0.02270494 +C 1.20301104 -0.54034580 -0.81983464 +O 1.80061686 -1.15530615 0.33924991 +C 0.83391983 -0.54313754 1.21648003 +H 0.75102609 2.09256015 0.15344911 +H -0.58319248 1.86155707 -0.98694169 +H -0.89843724 1.85917126 0.75244153 +H -0.89506736 -0.48768372 -0.14843995 +H 0.93560472 -1.27857588 -1.58543917 +H 1.86392938 0.21379924 -1.27081649 +H 1.29414565 0.20948993 1.87273952 +H 0.31517042 -1.28326856 1.83756393 +13 +Properties=species:S:1:pos:R:3 A=10.09703 B=4.26865 C=3.40487 mu=1.4604 alpha=45.55 epsHOMO=-0.256 epsLUMO=0.0801 epsgap=0.3361 =413.9118 zpve=0.115063 U0=-232.333258 U=-232.328097 H=-232.327153 G=-232.361103 Cv=19.023 pbc="F F F" +O 0.54622847 1.03270424 -0.58398083 +C -0.00112269 -0.11036621 0.01898238 +C 0.13945950 -0.34310429 1.54777117 +C -1.26863784 -0.99876517 1.51632654 +C -1.53844651 -0.26418236 0.17423510 +H 0.20332379 1.80433874 -0.12071219 +H 0.41296647 -0.95857955 -0.53560402 +H 0.98890738 -0.92719626 1.90921867 +H 0.11786549 0.61323034 2.08356053 +H -1.20828813 -2.08191064 1.38036699 +H -1.94143614 -0.79119746 2.35014116 +H -2.00495682 0.71307933 0.34581493 +H -2.09160311 -0.78230202 -0.61249171 +11 +Properties=species:S:1:pos:R:3 A=10.85394 B=4.52867 C=3.62328 mu=2.4158 alpha=38.58 epsHOMO=-0.2465 epsLUMO=0.0604 epsgap=0.3069 =374.4087 zpve=0.091005 U0=-268.248371 U=-268.243234 H=-268.24229 G=-268.276572 Cv=17.344 pbc="F F F" +O 0.07721714 1.41738724 -0.14439016 +C 0.01675156 0.02484791 0.03233817 +C 0.11193823 -0.54392541 1.47000744 +O -1.16387804 -1.20093191 1.32441605 +C -1.41930178 -0.52040930 0.07750673 +H 1.00022214 1.67889479 -0.21697466 +H 0.66036495 -0.50380879 -0.68180327 +H 0.91806589 -1.25385265 1.68878628 +H 0.09146208 0.24427487 2.23499232 +H -2.16139683 0.28183960 0.18222436 +H -1.72867456 -1.20941157 -0.71550887 +15 +Properties=species:S:1:pos:R:3 A=7.14221 B=4.37083 C=3.30265 mu=0.1023 alpha=52.92 epsHOMO=-0.2632 epsLUMO=0.094 epsgap=0.3573 =465.3301 zpve=0.137341 U0=-196.406419 U=-196.40034 H=-196.399396 G=-196.435152 Cv=22.005 pbc="F F F" +C -0.05189850 1.55217435 -0.10318438 +C 0.01226648 0.04690675 0.03747520 +C 1.30115692 -0.70661553 -0.19725724 +C 0.70431939 -0.64893239 1.19003562 +C 1.39750324 0.09481280 2.31078011 +H 0.87404209 2.03543171 0.22162228 +H -0.21641357 1.83695278 -1.14852958 +H -0.87157646 1.97673684 0.48797046 +H -0.88508206 -0.45596941 -0.31580786 +H 1.27663658 -1.64149022 -0.74697967 +H 2.19424067 -0.11404121 -0.37569359 +H 0.21672461 -1.56377934 1.51902400 +H 1.91317356 0.99051175 1.95271747 +H 0.68738009 0.40901468 3.08446972 +H 2.14934633 -0.54151807 2.79111543 +13 +Properties=species:S:1:pos:R:3 A=7.36997 B=4.78662 C=3.53123 mu=1.3092 alpha=45.84 epsHOMO=-0.2518 epsLUMO=0.0822 epsgap=0.334 =418.298 zpve=0.113827 U0=-232.32907 U=-232.323327 H=-232.322383 G=-232.357426 Cv=20.702 pbc="F F F" +C -0.07992786 1.55914739 -0.03875994 +C 0.00042206 0.05111569 0.04346551 +C 1.31748624 -0.66230034 -0.20269965 +C 0.71624326 -0.61854924 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a/latest/_downloads/c870c524cd59017137a48f0e141edd5f/run_ase.ipynb b/latest/_downloads/c870c524cd59017137a48f0e141edd5f/run_ase.ipynb new file mode 100644 index 000000000..5d7905fb4 --- /dev/null +++ b/latest/_downloads/c870c524cd59017137a48f0e141edd5f/run_ase.ipynb @@ -0,0 +1,266 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "\n# Running molecular dynamics with ASE\n\nThis tutorial demonstrates how to use an already trained and exported model to run an\nASE simulation of a single ethanol molecule in vacuum. We use a model that was trained\nusing the `architecture-soap-bpnn` architecture on 100 ethanol structures\ncontaining energies and forces. You can obtain the :download:`dataset file\n<../../../static/ethanol/ethanol_reduced_100.xyz>` used in this example from our\nwebsite. The dataset is a subset of the [rMD17 dataset](https://iopscience.iop.org/article/10.1088/2632-2153/abba6f/meta).\n\nThe model was trained using the following training options.\n\n.. literalinclude:: ../../../static/ethanol/options.yaml\n :language: yaml\n\nYou can train and export the model yourself using the following commands\n\n.. literalinclude:: ../../../../examples/ase/train_export.sh\n :language: bash\n\nA detailed step-by-step introduction on how to train and export a model is provided in\nthe `label_basic_usage` tutorial.\n" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "First, we start by importing the necessary libraries, including the integration of ASE\ncalculators for metatensor atomistic models\n\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "import ase.md\nimport ase.md.velocitydistribution\nimport ase.units\nimport ase.visualize.plot\nimport matplotlib.pyplot as plt\nimport numpy as np\nimport rascaline.torch # noqa\nfrom ase.geometry.analysis import Analysis\nfrom metatensor.torch.atomistic.ase_calculator import MetatensorCalculator" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "

Note

We have to import ``rascaline.torch`` even though it is not used explicitly in this\n tutorial. The SOAP-BPNN model contains compiled extensions and therefore the import\n is required.

\n\n## Setting up the simulation\n\nNext, we initialize the simulation by extracting the initial positions from the\ndataset file which we initially trained the model on.\n\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "training_frames = ase.io.read(\"ethanol_reduced_100.xyz\", \":\")\natoms = training_frames[0].copy()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Below we show the initial configuration of a single ethanol molecule in vacuum.\n\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "ase.visualize.plot.plot_atoms(atoms)\n\nplt.xlabel(\"\u00c5\")\nplt.ylabel(\"\u00c5\")\n\nplt.show()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Our initial coordinates do not include velocities. We initialize the velocities\naccording to a Maxwell-Boltzmann Distribution at 300 K.\n\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "ase.md.velocitydistribution.MaxwellBoltzmannDistribution(atoms, temperature_K=300)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We now register our exported model as the energy calculator to obtain energies and\nforces.\n\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "atoms.calc = MetatensorCalculator(\"exported-model.pt\")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Finally, we define the integrator which we use to obtain new positions and velocities\nbased on our energy calculator. We use a common timestep of 0.5 fs.\n\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "integrator = ase.md.VelocityVerlet(atoms, timestep=0.5 * ase.units.fs)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Run the simulation\n\nWe now have everything ready to run the MD simulation at constant energy (NVE). To\nkeep the execution time of this tutorial small we run the simulations only for 100\nsteps. If you want to run a longer simulation you can increase the ``n_steps``\nvariable.\n\nDuring the simulation loop we collect data about the simulation for later analysis.\n\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "n_steps = 100\n\npotential_energy = np.zeros(n_steps)\nkinetic_energy = np.zeros(n_steps)\ntotal_energy = np.zeros(n_steps)\ntrajectory = []\n\nfor step in range(n_steps):\n # run a single simulation step\n integrator.run(1)\n\n trajectory.append(atoms.copy())\n potential_energy[step] = atoms.get_potential_energy()\n kinetic_energy[step] = atoms.get_kinetic_energy()\n total_energy[step] = atoms.get_total_energy()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Analyse the results\n\n### Energy conservation\n\nFor a first analysis, we plot the evolution of the mean of the kinetic, potential, and\ntotal energy which is an important measure for the stability of a simulation.\n\nAs shown below we see that both the kinetic, potential, and total energy\nfluctuate but the total energy is conserved over the length of the simulation.\n\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "plt.plot(potential_energy - potential_energy.mean(), label=\"potential energy\")\nplt.plot(kinetic_energy - kinetic_energy.mean(), label=\"kinetic energy\")\nplt.plot(total_energy - total_energy.mean(), label=\"total energy\")\n\nplt.xlabel(\"step\")\nplt.ylabel(\"energy / kcal/mol\")\nplt.legend()\n\nplt.show()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Inspect the final structure\n\nEven though the total energy is conserved, we also have to verify that the ethanol\nmolecule is stable and the bonds did not break.\n\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "ase.visualize.plot.plot_atoms(trajectory[-1])\nplt.xlabel(\"\u00c5\")\nplt.ylabel(\"\u00c5\")\n\nplt.show()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Carbon-hydrogen radial distribution function\n\nAs a final analysis we also calculate and plot the carbon-hydrogen radial distribution\nfunction (RDF) from the trajectory and compare this to the RDF from the training set.\n\nTo use the RDF code from ase we first have to define a unit cell for our structures.\nWe choose a cubic one with a side length of 10 \u00c5.\n\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "for atoms in training_frames:\n atoms.cell = 10 * np.ones(3)\n atoms.pbc = True\n\nfor atoms in trajectory:\n atoms.cell = 10 * np.ones(3)\n atoms.pbc = True" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We now can initilize the :py:class:`ase.geometry.analysis.Analysis` objects and\ncompute the the RDF using the :py:meth:`ase.geometry.analysis.Analysis.get_rdf`\nmethod.\n\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "ana_traj = Analysis(trajectory)\nana_train = Analysis(training_frames)\n\nrdf_traj = ana_traj.get_rdf(rmax=5, nbins=50, elements=[\"C\", \"H\"], return_dists=True)\nrdf_train = ana_train.get_rdf(rmax=5, nbins=50, elements=[\"C\", \"H\"], return_dists=True)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We extract the bin positions from the returned values and and averege the RDF over the\nwhole trajectory and dataset, respectively.\n\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "bins = rdf_traj[0][1]\nrdf_traj_mean = np.mean([rdf_traj[i][0] for i in range(n_steps)], axis=0)\nrdf_train_mean = np.mean([rdf_train[i][0] for i in range(n_steps)], axis=0)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Plotting the RDF verifies that the hydrogen bonds are stable, confirming that we\nperformed an energy-conserving and stable simulation.\n\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "plt.plot(bins, rdf_traj_mean, label=\"trajectory\")\nplt.plot(bins, rdf_train_mean, label=\"training set\")\n\nplt.legend()\nplt.xlabel(\"r / \u00c5\")\nplt.ylabel(\"radial distribution function\")\n\nplt.show()" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": 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Source code for metatensor.models.cli.eval_model

+import argparse
+
+from ..utils.data.readers import read_structures
+from ..utils.data.writers import write_predictions
+from ..utils.model_io import load_model
+from .formatter import CustomHelpFormatter
+
+
+def _add_eval_model_parser(subparser: argparse._SubParsersAction) -> None:
+    """Add the `eval_model` paramaters to an argparse (sub)-parser"""
+
+    if eval_model.__doc__ is not None:
+        description = eval_model.__doc__.split(r":param")[0]
+    else:
+        description = None
+
+    parser = subparser.add_parser(
+        "eval",
+        description=description,
+        formatter_class=CustomHelpFormatter,
+    )
+    parser.set_defaults(callable="eval_model")
+
+    parser.add_argument(
+        "model",
+        type=str,
+        help="saved model to be evaluated",
+    )
+    parser.add_argument(
+        "structures",
+        type=str,
+        help="Structure file which should be considered for the evaluation.",
+    )
+    parser.add_argument(
+        "-o",
+        "--output",
+        dest="output",
+        type=str,
+        required=False,
+        default="output.xyz",
+        help="filenmae of the predictions (default: %(default)s)",
+    )
+
+
+

+[docs]
+def eval_model(model: str, structures: str, output: str = "output.xyz") -> None:
+    """Evaluate a pretrained model.
+
+    ``target_property`` wil be predicted on a provided set of structures. Predicted
+    values will be written ``output``.
+
+    :param model: Path to a saved model
+    :param structure: Path to a structure file which should be considered for the
+        evaluation.
+    :param output: Path to save the predicted values
+    """
+
+    loaded_model = load_model(model)
+    structure_list = read_structures(structures)
+
+    # this calculates all the properties that the model is capable of predicting:
+    predictions = loaded_model(structure_list, loaded_model.capabilities.outputs)
+
+    write_predictions(output, predictions, structure_list)

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+ + + + + + \ No newline at end of file diff --git a/latest/_modules/metatensor/models/cli/export_model.html b/latest/_modules/metatensor/models/cli/export_model.html new file mode 100644 index 000000000..10bb723fc --- /dev/null +++ b/latest/_modules/metatensor/models/cli/export_model.html @@ -0,0 +1,338 @@ + + + + + + + + metatensor.models.cli.export_model - metatensor-models 2023.11.29 documentation + + + + + + + + + + + + + + + + + + + + + + + Contents + + + + + + Menu + + + + + + + + Expand + + + + + + Light mode + + + + + + + + + + + + + + Dark mode + + + + + + + Auto light/dark mode + + + + + + + + + + + + + + + + + + + +
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Source code for metatensor.models.cli.export_model

+import argparse
+import warnings
+
+from metatensor.torch.atomistic import MetatensorAtomisticModel
+
+from ..utils.model_io import load_model
+from .formatter import CustomHelpFormatter
+
+
+def _add_export_model_parser(subparser: argparse._SubParsersAction) -> None:
+    if export_model.__doc__ is not None:
+        description = export_model.__doc__.split(":param")[0]
+    else:
+        description = None
+
+    parser = subparser.add_parser(
+        "export",
+        description=description,
+        formatter_class=CustomHelpFormatter,
+    )
+    parser.set_defaults(callable="export_model")
+
+    parser.add_argument(
+        "model",
+        type=str,
+        help="Saved model which should be exported",
+    )
+    parser.add_argument(
+        "-o",
+        "--output",
+        dest="output",
+        type=str,
+        required=False,
+        default="exported-model.pt",
+        help="Filename of the exported model (default: %(default)s).",
+    )
+
+
+

+[docs]
+def export_model(model: str, output: str) -> None:
+    """Export a pre-trained model to run MD simulations
+
+    :param model: Path to a saved model
+    :param output: Path to save the exported model
+    """
+
+    loaded_model = load_model(model)
+
+    for model_output_name, model_output in loaded_model.capabilities.outputs.items():
+        if model_output.unit == "":
+            warnings.warn(
+                f"No units were provided for the `{model_output_name}` output. "
+                "As a result, this model output will be passed to MD engines as is.",
+                stacklevel=1,
+            )
+
+    wrapper = MetatensorAtomisticModel(loaded_model.eval(), loaded_model.capabilities)
+    wrapper.export(output)

+
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+ + + + + + \ No newline at end of file diff --git a/latest/_modules/metatensor/models/cli/formatter.html b/latest/_modules/metatensor/models/cli/formatter.html new file mode 100644 index 000000000..57e887b56 --- /dev/null +++ b/latest/_modules/metatensor/models/cli/formatter.html @@ -0,0 +1,307 @@ + + + + + + + + metatensor.models.cli.formatter - metatensor-models 2023.11.29 documentation + + + + + + + + + + + + + + + + + + + + + + + Contents + + + + + + Menu + + + + + + + + Expand + + + + + + Light mode + + + + + + + + + + + + + + Dark mode + + + + + + + Auto light/dark mode + + + + + + + + + + + + + + + + + + + +
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Source code for metatensor.models.cli.formatter

+import argparse
+
+
+

+[docs]
+class CustomHelpFormatter(argparse.RawDescriptionHelpFormatter):
+    """Descriptions formatter showing positional arguments before optionals."""
+
+    def _format_usage(self, usage, actions, groups, prefix):
+        if usage is None:
+            # split optionals from positionals
+            optionals = []
+            positionals = []
+            for action in actions:
+                if action.option_strings:
+                    optionals.append(action)
+                else:
+                    positionals.append(action)
+
+            prog = "%(prog)s" % dict(prog=self._prog)
+
+            # build full usage string
+            format = self._format_actions_usage
+            action_usage = format(positionals + optionals, groups)
+            usage = " ".join([s for s in [prog, action_usage] if s])
+
+        # Call the superclass method to format the usage
+        return super()._format_usage(usage, actions, groups, prefix)

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+ + + + + + \ No newline at end of file diff --git a/latest/_modules/metatensor/models/cli/train_model.html b/latest/_modules/metatensor/models/cli/train_model.html new file mode 100644 index 000000000..b15e61af8 --- /dev/null +++ b/latest/_modules/metatensor/models/cli/train_model.html @@ -0,0 +1,495 @@ + + + + + + + + metatensor.models.cli.train_model - metatensor-models 2023.11.29 documentation + + + + + + + + + + + + + + + + + + + + + + + Contents + + + + + + Menu + + + + + + + + Expand + + + + + + Light mode + + + + + + + + + + + + + + Dark mode + + + + + + + Auto light/dark mode + + + + + + + + + + + + + + + + + + + +
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+

Source code for metatensor.models.cli.train_model

+import argparse
+import importlib
+import logging
+import warnings
+from pathlib import Path
+
+import hydra
+import torch
+from metatensor.torch.atomistic import ModelCapabilities, ModelOutput
+from omegaconf import DictConfig, OmegaConf
+
+from metatensor.models.utils.data import Dataset
+from metatensor.models.utils.data.readers import read_structures, read_targets
+
+from .. import CONFIG_PATH
+from ..utils.data import get_all_species
+from ..utils.model_io import save_model
+from ..utils.omegaconf import expand_dataset_config
+from .formatter import CustomHelpFormatter
+
+
+logger = logging.getLogger(__name__)
+
+
+def _has_yaml_suffix(s: str) -> str:
+    """Checks if a string has a .yaml suffix."""
+
+    if Path(s).suffix != ".yaml":
+        raise argparse.ArgumentTypeError(f"Options file '{s}' must be a `.yaml` file.")
+
+    return s
+
+
+def _add_train_model_parser(subparser: argparse._SubParsersAction) -> None:
+    """Add basic the `train_model` paramaters to an argparse (sub)-parser.
+
+    This is just the first layer of arguments. Additional arguments are allowed and will
+    be parsed by the hydra CLI."""
+
+    if train_model.__doc__ is not None:
+        description = train_model.__doc__.split(r":param")[0]
+    else:
+        description = None
+
+    parser = subparser.add_parser(
+        "train",
+        description=description,
+        formatter_class=CustomHelpFormatter,
+    )
+    parser.set_defaults(callable="train_model")
+
+    parser.add_argument(
+        "options",
+        type=_has_yaml_suffix,
+        help="Options file",
+    )
+    parser.add_argument(
+        "-o",
+        "--output",
+        dest="output",
+        type=str,
+        required=False,
+        default="model.pt",
+        help="Path to save the final model (default: %(default)s).",
+    )
+    parser.add_argument(
+        "-y",
+        "--hydra",
+        dest="hydra_paramters",
+        nargs="+",
+        type=str,
+        help="Hydra's command line and override flags.",
+    )
+
+
+

+[docs]
+@hydra.main(config_path=str(CONFIG_PATH), version_base=None)
+def train_model(options: DictConfig) -> None:
+    """Train an atomistic machine learning model using configurations provided by Hydra.
+
+    This function sets up the dataset and model architecture, then runs the training
+    process. The dataset is prepared by reading structural data and target values from
+    specified paths. The model architecture is dynamically imported and instantiated
+    based on the configuration. Training is executed with the specified hyperparameters,
+    and the trained model is saved to a designated output path.
+
+    Hydra is used for command-line configuration management, allowing for dynamic
+    parameter setting at runtime. See
+    https://hydra.cc/docs/advanced/hydra-command-line-flags/ and
+    https://hydra.cc/docs/advanced/override_grammar/basic/ for details.
+
+    :param options: A dictionary-like object obtained from Hydra, containing all the
+        necessary options for dataset preparation, model hyperparameters, and training.
+    """
+
+    # This gives some accuracy improvements. It is very likely that
+    # this is just due to the preliminary composition fit in the SOAP-BPNN.
+    # TODO: investigate
+    torch.set_default_dtype(torch.float64)
+
+    # TODO load seed from config
+    generator = torch.Generator()
+
+    logger.info("Setting up training set")
+    train_options = expand_dataset_config(options["training_set"])
+    train_structures = read_structures(
+        filename=train_options["structures"]["read_from"],
+        fileformat=train_options["structures"]["file_format"],
+    )
+    train_targets = read_targets(train_options["targets"])
+    train_dataset = Dataset(train_structures, train_targets)
+
+    logger.info("Setting up test set")
+    test_options = options["test_set"]
+    if not isinstance(test_options, float):
+        test_options = expand_dataset_config(test_options)
+        test_structures = read_structures(
+            filename=test_options["structures"]["read_from"],
+            fileformat=test_options["structures"]["file_format"],
+        )
+        test_targets = read_targets(test_options["targets"])
+        test_dataset = Dataset(test_structures, test_targets)
+        test_fraction = 0.0
+    else:
+        if test_options < 0 or test_options >= 1:
+            raise ValueError("Test set split must be between 0 and 1.")
+        test_fraction = test_options
+
+    logger.info("Setting up validation set")
+    validation_options = options["validation_set"]
+    if not isinstance(validation_options, float):
+        validation_options = expand_dataset_config(validation_options)
+        validation_structures = read_structures(
+            filename=validation_options["structures"]["read_from"],
+            fileformat=validation_options["structures"]["file_format"],
+        )
+        validation_targets = read_targets(validation_options["targets"])
+        validation_dataset = Dataset(validation_structures, validation_targets)
+        validation_fraction = 0.0
+    else:
+        if validation_options < 0 or validation_options >= 1:
+            raise ValueError("Validation set split must be between 0 and 1.")
+        validation_fraction = validation_options
+
+    # Split train dataset if requested
+    if test_fraction or validation_fraction:
+        train_fraction = 1 - test_fraction - validation_fraction
+        if train_fraction < 0:
+            raise ValueError("fraction of the train set is smaller then 0!")
+
+        # ignore warning of possible empty dataset
+        with warnings.catch_warnings():
+            warnings.simplefilter("ignore")
+            subsets = torch.utils.data.random_split(
+                dataset=train_dataset,
+                lengths=[
+                    train_fraction,
+                    test_fraction,
+                    validation_fraction,
+                ],
+                generator=generator,
+            )
+
+        train_dataset = subsets[0]
+        if test_fraction and not validation_fraction:
+            test_dataset = subsets[1]
+        elif not validation_fraction and validation_fraction:
+            validation_dataset = subsets[1]
+        else:
+            test_dataset = subsets[1]
+            validation_dataset = subsets[2]
+
+    # TODO: Perform section and unit consistency checks between test/train/validation
+    # set
+    test_dataset
+    validation_dataset
+
+    logger.info("Setting up model")
+    architetcure_name = options["architecture"]["name"]
+    architecture = importlib.import_module(f"metatensor.models.{architetcure_name}")
+
+    output_dir = hydra.core.hydra_config.HydraConfig.get().runtime.output_dir
+
+    all_species = []
+    for dataset in [train_dataset]:  # HACK: only a single train_dataset for now
+        all_species += get_all_species(dataset)
+    all_species = list(set(all_species))
+    all_species.sort()
+
+    outputs = {
+        key: ModelOutput(
+            quantity=value["quantity"],
+            unit=(value["unit"] if value["unit"] is not None else ""),
+        )
+        for key, value in options["training_set"]["targets"].items()
+    }
+    length_unit = train_options["structures"]["length_unit"]
+    model_capabilities = ModelCapabilities(
+        length_unit=length_unit if length_unit is not None else "",
+        species=all_species,
+        outputs=outputs,
+    )
+
+    logger.info("Calling architecture trainer")
+    model = architecture.train(
+        train_datasets=[train_dataset],
+        validation_datasets=[validation_dataset],
+        model_capabilities=model_capabilities,
+        hypers=OmegaConf.to_container(options["architecture"]),
+        output_dir=output_dir,
+    )
+
+    save_model(model, options["output_path"])

+
+
+    # TODO: add evaluation of the test set
+
+
+
+
+ +
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+ Copyright © 2024, metatensor-models developers +
+ Made with Sphinx and @pradyunsg's + + Furo + +
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Source code for metatensor.models.utils.data.combine_dataloaders

+import itertools
+from typing import List
+
+import numpy as np
+import torch
+
+
+

+[docs]
+class CombinedIterableDataset(torch.utils.data.IterableDataset):
+    """
+    Combines multiple dataloaders into a single iterable dataset.
+    This is useful for combining multiple dataloaders into a single
+    dataloader. The new dataloader can be shuffled or not.
+
+    :param dataloaders: list of dataloaders to combine
+    :param shuffle: whether to shuffle the combined dataloader
+
+    :return: combined dataloader
+    """
+
+    def __init__(self, dataloaders, shuffle):
+        self.dataloaders = dataloaders
+        self.shuffle = shuffle
+
+        # Create the indices:
+        indices = [
+            (i, dl_idx)
+            for dl_idx, dl in enumerate(self.dataloaders)
+            for i in range(len(dl))
+        ]
+
+        # Shuffle the indices if requested
+        if self.shuffle:
+            np.random.shuffle(indices)
+
+        self.indices = indices
+
+    def __iter__(self):
+        for idx, dataloader_idx in self.indices:
+            yield next(itertools.islice(self.dataloaders[dataloader_idx], idx, None))
+
+    def __len__(self):
+        return len(self.indices)

+
+
+
+

+[docs]
+def combine_dataloaders(
+    dataloaders: List[torch.utils.data.DataLoader], shuffle: bool = True
+):
+    """
+    Combines multiple dataloaders into a single dataloader.
+
+    :param dataloaders: list of dataloaders to combine
+    :param shuffle: whether to shuffle the combined dataloader
+
+    :return: combined dataloader
+    """
+    combined_dataset = CombinedIterableDataset(dataloaders, shuffle)
+    return torch.utils.data.DataLoader(combined_dataset, batch_size=None)

+
+
+
+
+
+ +
+ + +
+
+
+
+ Copyright © 2024, metatensor-models developers +
+ Made with Sphinx and @pradyunsg's + + Furo + +
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+
+ +
+
+ + + + + + \ No newline at end of file diff --git a/latest/_modules/metatensor/models/utils/data/dataset.html b/latest/_modules/metatensor/models/utils/data/dataset.html new file mode 100644 index 000000000..1ed37e22f --- /dev/null +++ b/latest/_modules/metatensor/models/utils/data/dataset.html @@ -0,0 +1,525 @@ + + + + + + + + metatensor.models.utils.data.dataset - metatensor-models 2023.11.29 documentation + + + + + + + + + + + + + + + + + + + + + + + Contents + + + + + + Menu + + + + + + + + Expand + + + + + + Light mode + + + + + + + + + + + + + + Dark mode + + + + + + + Auto light/dark mode + + + + + + + + + + + + + + + + + + + +
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+

Source code for metatensor.models.utils.data.dataset

+import os
+from typing import Dict, List, Tuple
+
+import metatensor.torch
+import numpy as np
+import torch
+from metatensor.torch import Labels, TensorMap
+from metatensor.torch.atomistic import ModelCapabilities, System
+
+
+if os.environ.get("METATENSOR_IMPORT_FOR_SPHINX", "0") == "1":
+    # This is necessary to make the Sphinx documentation build
+    def compiled_slice(a, b):
+        pass
+
+    def compiled_join(a, axis, remove_tensor_name):
+        pass
+
+else:
+    compiled_slice = torch.jit.script(metatensor.torch.slice)
+    compiled_join = torch.jit.script(metatensor.torch.join)
+
+
+

+[docs]
+class Dataset(torch.utils.data.Dataset):
+    def __init__(self, structures: List[System], targets: Dict[str, TensorMap]):
+        """
+        Creates a dataset from a list of `metatensor.torch.atomistic.System`
+        objects and a dictionary of targets where the keys are strings and
+        the values are `TensorMap` objects.
+        """
+
+        for tensor_map in targets.values():
+            n_structures = (
+                torch.max(tensor_map.block(0).samples["structure"]).item() + 1
+            )
+            if n_structures != len(structures):
+                raise ValueError(
+                    f"Number of structures in input ({len(structures)}) and "
+                    f"output ({n_structures}) must be the same"
+                )
+
+        self.structures = structures
+        self.targets = targets
+
+    def __len__(self):
+        """
+        Return the total number of samples in the dataset.
+        """
+        return len(self.structures)
+
+    def __getitem__(self, index):
+        """
+        Generates one sample of data.
+
+        Args:
+            index: The index of the item in the dataset.
+
+        Returns:
+            A tuple containing the structure and targets for the given index.
+        """
+        structure = self.structures[index]
+
+        sample_labels = Labels(
+            names=["structure"],
+            values=torch.tensor([index]).reshape(1, 1),
+        )
+
+        targets = {}
+        for name, tensor_map in self.targets.items():
+            targets[name] = compiled_slice(tensor_map, "samples", sample_labels)
+
+        return structure, targets

+
+
+
+

+[docs]
+def get_all_species(dataset: Dataset) -> List[int]:
+    """
+    Returns the list of all species present in the dataset.
+
+    Args:
+        dataset: The dataset.
+
+    Returns:
+        The list of species present in the dataset.
+    """
+
+    # The following does not work because the `dataset` can also
+    # be a `Subset` object:
+    # species = []
+    # for structure in dataset.structures:
+    #     species += structure.species.tolist()
+    # return list(set(species))
+
+    # Iterate over all single instances of the dataset:
+    species = []
+    for index in range(len(dataset)):
+        structure, _ = dataset[index]
+        species += structure.species.tolist()
+
+    # Remove duplicates and sort:
+    result = list(set(species))
+    result.sort()
+
+    return result

+
+
+
+

+[docs]
+def get_all_targets(dataset: Dataset) -> List[str]:
+    """
+    Returns the list of all targets present in the dataset.
+
+    Args:
+        dataset: The dataset.
+
+    Returns:
+        The list of targets present in the dataset.
+    """
+
+    # The following does not work because the `dataset` can also
+    # be a `Subset` object:
+    # return list(dataset.targets.keys())
+
+    # Iterate over all single instances of the dataset:
+    target_names = []
+    for index in range(len(dataset)):
+        _, targets = dataset[index]
+        target_names += list(targets.keys())
+
+    # Remove duplicates:
+    return list(set(target_names))

+
+
+
+

+[docs]
+def collate_fn(batch: List[Tuple[System, Dict[str, TensorMap]]]):
+    """
+    Creates a batch from a list of samples.
+
+    Args:
+        batch: A list of samples, where each sample is a tuple containing a
+            structure and targets.
+
+    Returns:
+        A tuple containing the structures and targets for the batch.
+    """
+
+    structures: List[System] = [sample[0] for sample in batch]
+    # `join` will reorder the samples based on their structure number.
+    # Let's reorder the list of structures in the same way:
+    structure_samples = [
+        list(sample[1].values())[0].block().samples.values.item() for sample in batch
+    ]
+    sorting_order = np.argsort(structure_samples)
+    structures = [structures[index] for index in sorting_order]
+    # TODO: use metatensor.learn for datasets/dataloaders, making sure the same
+    # issues are handled correctly
+
+    targets: Dict[str, TensorMap] = {}
+    names = list(batch[0][1].keys())
+    for name in names:
+        targets[name] = compiled_join(
+            [sample[1][name] for sample in batch],
+            axis="samples",
+            remove_tensor_name=True,
+        )
+    return structures, targets

+
+
+
+

+[docs]
+def check_datasets(
+    train_datasets: List[Dataset],
+    validation_datasets: List[Dataset],
+    capabilities: ModelCapabilities,
+):
+    """
+    This is a helper function that checks that the training and validation sets
+    are compatible with one another and with the model's capabilities. Although
+    these checks will not fit all use cases, they will fit most.
+
+    :param train_datasets: A list of training datasets.
+    :param validation_datasets: A list of validation datasets.
+    :param capabilities: The model's capabilities.
+
+    :raises ValueError: If the training and validation sets are not compatible
+        with one another or with the model's capabilities.
+    """
+
+    # Get all targets in the training sets:
+    targets = []
+    for dataset in train_datasets:
+        targets += get_all_targets(dataset)
+
+    # Check that they are compatible with the model's capabilities:
+    for target in targets:
+        if target not in capabilities.outputs.keys():
+            raise ValueError(f"The target {target} is not in the model's capabilities.")
+
+    # For now, we impose no overlap between the targets in the training sets:
+    if len(set(targets)) != len(targets):
+        raise ValueError(
+            "The training datasets must not have overlapping targets in SOAP-BPNN. "
+            "This means that one target cannot be in more than one dataset."
+        )
+
+    # Check that the validation sets do not have targets that are not in the
+    # training sets:
+    for dataset in validation_datasets:
+        for target in get_all_targets(dataset):
+            if target not in targets:
+                raise ValueError(
+                    f"The validation dataset has a target ({target}) "
+                    "that is not in the training datasets."
+                )
+
+    # Get all the species in the training sets:
+    all_training_species = []
+    for dataset in train_datasets:
+        all_training_species += get_all_species(dataset)
+
+    # Check that they are compatible with the model's capabilities:
+    for species in all_training_species:
+        if species not in capabilities.species:
+            raise ValueError(
+                f"The species {species} is not in the model's capabilities."
+            )
+
+    # Check that the validation sets do not have species that are not in the
+    # training sets:
+    for dataset in validation_datasets:
+        for species in get_all_species(dataset):
+            if species not in all_training_species:
+                raise ValueError(
+                    f"The validation dataset has a species ({species}) "
+                    "that is not in the training datasets. This could be "
+                    "a result of a random train/validation split. You can "
+                    "avoid this by providing a validation dataset manually."
+                )

+
+
+
+
+
+ +
+ + +
+
+
+
+ Copyright © 2024, metatensor-models developers +
+ Made with Sphinx and @pradyunsg's + + Furo + +
+
+
+ + +
+
+
+ +
+
+ +
+
+ + + + + + \ No newline at end of file diff --git a/latest/_modules/metatensor/models/utils/data/readers/readers.html b/latest/_modules/metatensor/models/utils/data/readers/readers.html new file mode 100644 index 000000000..6eb55641f --- /dev/null +++ b/latest/_modules/metatensor/models/utils/data/readers/readers.html @@ -0,0 +1,525 @@ + + + + + + + + metatensor.models.utils.data.readers.readers - metatensor-models 2023.11.29 documentation + + + + + + + + + + + + + + + + + + + + + + + Contents + + + + + + Menu + + + + + + + + Expand + + + + + + Light mode + + + + + + + + + + + + + + Dark mode + + + + + + + Auto light/dark mode + + + + + + + + + + + + + + + + + + + +
+
+
+ +
+
+
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+ + + + + Back to top + +
+
+ +
+ +
+
+

Source code for metatensor.models.utils.data.readers.readers

+import logging
+from pathlib import Path
+from typing import Dict, List, Optional
+
+import torch
+from metatensor.torch import Labels, TensorBlock, TensorMap
+from omegaconf import DictConfig
+from rascaline.torch.system import System
+
+from .structures import STRUCTURE_READERS
+from .targets import ENERGY_READERS, FORCES_READERS, STRESS_READERS, VIRIAL_READERS
+
+
+logger = logging.getLogger(__name__)
+
+
+def _base_reader(
+    readers: dict, filename: str, fileformat: Optional[str] = None, **reader_kwargs
+):
+    if fileformat is None:
+        fileformat = Path(filename).suffix
+
+    try:
+        reader = readers[fileformat]
+    except KeyError:
+        raise ValueError(f"fileformat {fileformat!r} is not supported")
+
+    return reader(filename, **reader_kwargs)
+
+
+

+[docs]
+def read_energy(
+    filename: str,
+    target_value: str = "energy",
+    fileformat: Optional[str] = None,
+) -> TensorBlock:
+    """Read energy informations from a file.
+
+    :param filename: name of the file to read
+    :param target_value: target value key name to be parsed from the file.
+    :param fileformat: format of the structure file. If :py:obj:`None` the format is
+        determined from the suffix.
+    :returns: target value stored stored as a :class:`metatensor.TensorBlock`
+    """
+    return _base_reader(
+        readers=ENERGY_READERS,
+        filename=filename,
+        fileformat=fileformat,
+        key=target_value,
+    )

+
+
+
+

+[docs]
+def read_forces(
+    filename: str,
+    target_value: str = "forces",
+    fileformat: Optional[str] = None,
+) -> TensorBlock:
+    """Read force informations from a file.
+
+    :param filename: name of the file to read
+    :param target_value: target value key name to be parsed from the file.
+    :param fileformat: format of the structure file. If :py:obj:`None` the format is
+        determined from the suffix.
+    :returns: target value stored stored as a :class:`metatensor.TensorBlock`
+    """
+    return _base_reader(
+        readers=FORCES_READERS,
+        filename=filename,
+        fileformat=fileformat,
+        key=target_value,
+    )

+
+
+
+

+[docs]
+def read_stress(
+    filename: str,
+    target_value: str = "stress",
+    fileformat: Optional[str] = None,
+) -> TensorBlock:
+    """Read stress informations from a file.
+
+    :param filename: name of the file to read
+    :param target_value: target value key name to be parsed from the file.
+    :param fileformat: format of the structure file. If :py:obj:`None` the format is
+        determined from the suffix.
+    :returns: target value stored stored as a :class:`metatensor.TensorBlock`
+    """
+    return _base_reader(
+        readers=STRESS_READERS,
+        filename=filename,
+        fileformat=fileformat,
+        key=target_value,
+    )

+
+
+
+

+[docs]
+def read_structures(
+    filename: str,
+    fileformat: Optional[str] = None,
+) -> List[System]:
+    """Read structure informations from a file.
+
+    :param filename: name of the file to read
+    :param fileformat: format of the structure file. If :py:obj:`None` the format is
+        determined from the suffix.
+    :returns: list of structures
+    """
+    return _base_reader(
+        readers=STRUCTURE_READERS, filename=filename, fileformat=fileformat
+    )

+
+
+
+

+[docs]
+def read_virial(
+    filename: str,
+    target_value: str = "virial",
+    fileformat: Optional[str] = None,
+) -> TensorBlock:
+    """Read virial informations from a file.
+
+    :param filename: name of the file to read
+    :param target_value: target value key name to be parsed from the file.
+    :param fileformat: format of the structure file. If :py:obj:`None` the format is
+        determined from the suffix.
+    :returns: target value stored stored as a :class:`metatensor.TensorBlock`
+    """
+    return _base_reader(
+        readers=VIRIAL_READERS,
+        filename=filename,
+        fileformat=fileformat,
+        key=target_value,
+    )

+
+
+
+

+[docs]
+def read_targets(conf: DictConfig) -> Dict[str, TensorMap]:
+    """Reading all target information from a fully expanded config.
+
+    To get such a config you can use
+    :func:`metatensor.models.utils.omegaconf.expand_dataset_config`.
+
+    This function uses subfunctions like :func:`read_energy` to parse the requested
+    target quantity. Currently only `energy` is a supported target property. But, within
+    the `energy` section gradients such as `forces`, the `stress` or the `virial` can be
+    added. Other gradients are silentlty irgnored.
+
+    :param conf: config containing the keys for what should be read.
+    :returns: Dictionary containing one TensorMaps for each target section in the
+        config."""
+    target_dictionary = {}
+
+    for target_key, target in conf.items():
+        if target["quantity"] == "energy":
+            block = read_energy(
+                filename=target["read_from"],
+                target_value=target["key"],
+                fileformat=target["file_format"],
+            )
+
+            if target["forces"]:
+                try:
+                    position_gradient = read_forces(
+                        filename=target["forces"]["read_from"],
+                        target_value=target["forces"]["key"],
+                        fileformat=target["forces"]["file_format"],
+                    )
+                except KeyError:
+                    logger.warning(
+                        f"Forces not found in section {target_key!r}. "
+                        "Continue without forces!"
+                    )
+                else:
+                    logger.info(
+                        f"Forces found in section {target_key!r}. Forces are taken for "
+                        "training!"
+                    )
+                    block.add_gradient(
+                        parameter="positions", gradient=position_gradient
+                    )
+
+            if target["stress"] and target["virial"]:
+                raise ValueError("Cannot use stress and virial at the same time!")
+
+            if target["stress"]:
+                try:
+                    displacement_gradient = read_stress(
+                        filename=target["stress"]["read_from"],
+                        target_value=target["stress"]["key"],
+                        fileformat=target["stress"]["file_format"],
+                    )
+                except KeyError:
+                    logger.warning(
+                        f"Stress not found in section {target_key!r}. "
+                        "Continue without stress!"
+                    )
+                else:
+                    logger.info(
+                        f"Stress found in section {target_key!r}. Stress is taken for "
+                        f"training!"
+                    )
+                    block.add_gradient(
+                        parameter="displacement", gradient=displacement_gradient
+                    )
+
+            if target["virial"]:
+                try:
+                    displacement_gradient = read_virial(
+                        filename=target["virial"]["read_from"],
+                        target_value=target["virial"]["key"],
+                        fileformat=target["virial"]["file_format"],
+                    )
+                except KeyError:
+                    logger.warning(
+                        f"Virial not found in section {target_key!r}. "
+                        "Continue without virial!"
+                    )
+                else:
+                    logger.info(
+                        f"Virial found in section {target_key!r}. Virial is taken for "
+                        f"training!"
+                    )
+                    block.add_gradient(
+                        parameter="displacement", gradient=displacement_gradient
+                    )
+        else:
+            raise ValueError(
+                f"Quantity: {target['quantity']!r} is not supported. Choose 'energy'."
+            )
+
+        target_dictionary[target_key] = TensorMap(
+            keys=Labels(["lambda", "sigma"], torch.tensor([(0, 1)])), blocks=[block]
+        )
+
+    return target_dictionary

+
+
+
+
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+ Copyright © 2024, metatensor-models developers +
+ Made with Sphinx and @pradyunsg's + + Furo + +
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+ + + + + + \ No newline at end of file diff --git a/latest/_modules/metatensor/models/utils/data/readers/structures/ase.html b/latest/_modules/metatensor/models/utils/data/readers/structures/ase.html new file mode 100644 index 000000000..8a090e3ac --- /dev/null +++ b/latest/_modules/metatensor/models/utils/data/readers/structures/ase.html @@ -0,0 +1,299 @@ + + + + + + + + metatensor.models.utils.data.readers.structures.ase - metatensor-models 2023.11.29 documentation + + + + + + + + + + + + + + + + + + + + + + + Contents + + + + + + Menu + + + + + + + + Expand + + + + + + Light mode + + + + + + + + + + + + + + Dark mode + + + + + + + Auto light/dark mode + + + + + + + + + + + + + + + + + + + +
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Source code for metatensor.models.utils.data.readers.structures.ase

+from typing import List
+
+import ase.io
+from rascaline.systems import AseSystem
+from rascaline.torch.system import System, systems_to_torch
+
+
+

+[docs]
+def read_structures_ase(filename: str) -> List[System]:
+    """Store structure informations using ase.
+
+    :param filename: name of the file to read
+
+    :returns:
+        A list of structures
+    """
+    systems = [AseSystem(atoms) for atoms in ase.io.read(filename, ":")]
+
+    return systems_to_torch(systems)

+
+
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+ + + + + + \ No newline at end of file diff --git a/latest/_modules/metatensor/models/utils/data/readers/targets/ase.html b/latest/_modules/metatensor/models/utils/data/readers/targets/ase.html new file mode 100644 index 000000000..ba13ee82c --- /dev/null +++ b/latest/_modules/metatensor/models/utils/data/readers/targets/ase.html @@ -0,0 +1,454 @@ + + + + + + + + metatensor.models.utils.data.readers.targets.ase - metatensor-models 2023.11.29 documentation + + + + + + + + + + + + + + + + + + + + + + + Contents + + + + + + Menu + + + + + + + + Expand + + + + + + Light mode + + + + + + + + + + + + + + Dark mode + + + + + + + Auto light/dark mode + + + + + + + + + + + + + + + + + + + +
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Source code for metatensor.models.utils.data.readers.targets.ase

+import warnings
+
+import ase.io
+import torch
+from metatensor.torch import Labels, TensorBlock
+
+
+

+[docs]
+def read_energy_ase(
+    filename: str,
+    key: str,
+) -> TensorBlock:
+    """Store energy information in a :class:`metatensor.TensorBlock`.
+
+    :param filename: name of the file to read
+    :param key: target value key name to be parsed from the file.
+
+    :returns:
+        TensorMap containing the given information
+    """
+    frames = ase.io.read(filename, ":")
+    values = torch.tensor([f.info[key] for f in frames])
+    n_structures = len(values)
+
+    block = TensorBlock(
+        values=values.reshape(-1, 1),
+        samples=Labels(["structure"], torch.arange(n_structures).reshape(-1, 1)),
+        components=[],
+        properties=Labels.single(),
+    )
+
+    return block

+
+
+
+

+[docs]
+def read_forces_ase(
+    filename: str,
+    key: str = "energy",
+) -> TensorBlock:
+    """Store force information as a :class:`metatensor.TensorBlock` which can be used as
+    ``position`` gradients .
+
+    :param filename: name of the file to read
+    :param key: target value key name to be parsed from the file.
+
+    :returns:
+        TensorMap containing the given information
+    """
+    frames = ase.io.read(filename, ":")
+    n_structures = len(frames)
+    # We store forces as positions gradients which means we invert the sign
+    values_raw = [-torch.tensor(f.arrays[key]) for f in frames]
+
+    # The `"sample"` label refers to the index of the corresponding value in the
+    # block. Here, the number of values is the same as the number of structures so
+    # we can keep `"sample"` and `"structure"` the same.
+    samples = Labels(
+        ["sample", "structure", "atom"],
+        torch.tensor(
+            [[s, s, a] for s in range(n_structures) for a in range(len(values_raw[s]))]
+        ),
+    )
+
+    values = torch.concatenate(values_raw, dim=0)
+    assert values.shape[1] != (3,)
+
+    block = TensorBlock(
+        values=values.reshape(-1, 3, 1),
+        samples=samples,
+        components=[Labels(["direction"], torch.arange(3).reshape(-1, 1))],
+        properties=Labels.single(),
+    )
+
+    return block

+
+
+
+

+[docs]
+def read_virial_ase(
+    filename: str,
+    key: str = "virial",
+):
+    """Store virial information in :class:`metatensor.TensorBlock` which can be used as
+    ``displacement`` gradients
+
+    :param filename: name of the file to read
+    :param key: target value key name to be parsed from the file
+
+    :returns:
+        TensorMap containing the given information
+    """
+    return _read_virial_stress_ase(filename=filename, key=key, is_virial=True)

+
+
+
+

+[docs]
+def read_stress_ase(
+    filename: str,
+    key: str = "stress",
+):
+    """Store stress information in :class:`metatensor.TensorBlock` which can be used as
+    ``displacement`` gradients
+
+    :param filename: name of the file to read
+    :param key: target value key name to be parsed from the file
+
+    :returns:
+        TensorMap containing the given information
+    """
+    return _read_virial_stress_ase(filename=filename, key=key, is_virial=False)

+
+
+
+def _read_virial_stress_ase(
+    filename: str,
+    key: str,
+    is_virial: bool = True,
+) -> TensorBlock:
+    """Store stress or virial information in :class:`metatensor.TensorBlock` which can
+    be used as ``displacement`` gradients
+
+    :param filename: name of the file to read
+    :param key: target value key name to be parsed from the file
+    :param is_virial: if target values are stored as stress or virials.
+
+    :returns:
+        TensorMap containing the given information
+    """
+    frames = ase.io.read(filename, ":")
+    n_structures = len(frames)
+    values = torch.tensor([f.info[key].tolist() for f in frames])
+
+    if values.shape[1:] == (9,):
+        warnings.warn(
+            "Found 9-long numerical vector for the stress/virial. Assume a row major "
+            "format for the conversion into a 3x3 matrix.",
+            stacklevel=2,
+        )
+        values = values.reshape(n_structures, 3, 3)
+    elif values.shape[1:] != (3, 3):
+        raise ValueError(
+            f"stress/virial must be a 3 x 3 matrix but has shape {values.shape}"
+        )
+
+    volumes = torch.tensor([f.cell.volume for f in frames])
+    if torch.any(volumes == 0):
+        raise ValueError(
+            "Found at least one structure with zero cell vectors."
+            "Virial/stress can only be used if cell is non zero!"
+        )
+
+    if is_virial:
+        values *= -1
+    else:  # is stress
+        values *= volumes.reshape(-1, 1, 1)
+
+    samples = Labels(["sample"], torch.tensor([[s] for s in range(n_structures)]))
+
+    components = [
+        Labels(["cell_vector"], torch.arange(3).reshape(-1, 1)),
+        Labels(["coordinate"], torch.arange(3).reshape(-1, 1)),
+    ]
+
+    block = TensorBlock(
+        values=values.reshape(-1, 3, 3, 1),
+        samples=samples,
+        components=components,
+        properties=Labels.single(),
+    )
+
+    return block
+
+
+
+
+ +
+ + +
+
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+
+ Copyright © 2024, metatensor-models developers +
+ Made with Sphinx and @pradyunsg's + + Furo + +
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+ +
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+ + + + + + \ No newline at end of file diff --git a/latest/_modules/metatensor/models/utils/data/writers.html b/latest/_modules/metatensor/models/utils/data/writers.html new file mode 100644 index 000000000..1d3cc37da --- /dev/null +++ b/latest/_modules/metatensor/models/utils/data/writers.html @@ -0,0 +1,320 @@ + + + + + + + + metatensor.models.utils.data.writers - metatensor-models 2023.11.29 documentation + + + + + + + + + + + + + + + + + + + + + + + Contents + + + + + + Menu + + + + + + + + Expand + + + + + + Light mode + + + + + + + + + + + + + + Dark mode + + + + + + + Auto light/dark mode + + + + + + + + + + + + + + + + + + + +
+
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+

Source code for metatensor.models.utils.data.writers

+from typing import List, Optional
+
+from pathlib import Path
+from metatensor.torch import TensorMap
+from metatensor.torch.atomistic import System
+
+from .xyz import write_xyz
+
+
+PREDICTIONS_WRITERS = {".xyz": write_xyz}
+""":py:class:`dict`: dictionary mapping file suffixes to a prediction writers"""
+
+
+

+[docs]
+def write_predictions(
+    filename: str,
+    predictions: TensorMap,
+    structures: List[System],
+    fileformat: Optional[str] = None,
+) -> None:
+    """Writes predictions to a file.
+
+    For certain file suffixes also the structures will be written (i.e ``xyz``).
+
+    :param filename: name of the file to write
+    :param predictions: :py:class:`metatensor.torch.TensorMap` containinb the
+        predictions that should be written
+    :param structures: list of structures that for some writers will also be written
+    :param fileformat: format of the target value file. If :py:obj:`None` the format is
+        determined from the suffix.
+    """
+    if fileformat is None:
+        fileformat = Path(filename).suffix
+
+    try:
+        writer = PREDICTIONS_WRITERS[fileformat]
+    except KeyError:
+        raise ValueError(f"fileformat '{fileformat}' is not supported")
+
+    return writer(filename, predictions, structures)

+
+
+
+
+
+ +
+ + +
+
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+
+ Copyright © 2024, metatensor-models developers +
+ Made with Sphinx and @pradyunsg's + + Furo + +
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+ + + + + + \ No newline at end of file diff --git a/latest/_modules/metatensor/models/utils/data/writers/xyz.html b/latest/_modules/metatensor/models/utils/data/writers/xyz.html new file mode 100644 index 000000000..f731b908b --- /dev/null +++ b/latest/_modules/metatensor/models/utils/data/writers/xyz.html @@ -0,0 +1,314 @@ + + + + + + + + metatensor.models.utils.data.writers.xyz - metatensor-models 2023.11.29 documentation + + + + + + + + + + + + + + + + + + + + + + + Contents + + + + + + Menu + + + + + + + + Expand + + + + + + Light mode + + + + + + + + + + + + + + Dark mode + + + + + + + Auto light/dark mode + + + + + + + + + + + + + + + + + + + +
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Source code for metatensor.models.utils.data.writers.xyz

+from typing import List
+
+import ase
+import ase.io
+import torch
+from metatensor.torch import TensorMap
+from rascaline.torch.system import System
+
+
+

+[docs]
+def write_xyz(filename: str, predictions: TensorMap, structures: List[System]) -> None:
+    """An ase based xyz file writer
+
+    :param filename: name of the file to read
+    :param predictions: prediction values written to the file.
+    :param structures: strcutures additional written to the file.
+    """
+    # Get the target property name:
+    target_name = next(iter(predictions.keys()))
+
+    frames = []
+    for i_system, system in enumerate(structures):
+        info = {
+            target_name: float(predictions[target_name].block().values[i_system, 0])
+        }
+        atoms = ase.Atoms(symbols=system.species, positions=system.positions, info=info)
+
+        if torch.any(system.cell != 0):
+            atoms.pbc = True
+            atoms.cell = system.cell
+
+        frames.append(atoms)
+
+    ase.io.write(filename, frames)

+
+
+
+
+
+ +
+ + +
+
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+
+ Copyright © 2024, metatensor-models developers +
+ Made with Sphinx and @pradyunsg's + + Furo + +
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+ + + + + + \ No newline at end of file diff --git a/latest/_modules/metatensor/models/utils/model_io.html b/latest/_modules/metatensor/models/utils/model_io.html new file mode 100644 index 000000000..28e3b7489 --- /dev/null +++ b/latest/_modules/metatensor/models/utils/model_io.html @@ -0,0 +1,342 @@ + + + + + + + + metatensor.models.utils.model_io - metatensor-models 2023.11.29 documentation + + + + + + + + + + + + + + + + + + + + + + + Contents + + + + + + Menu + + + + + + + + Expand + + + + + + Light mode + + + + + + + + + + + + + + Dark mode + + + + + + + Auto light/dark mode + + + + + + + + + + + + + + + + + + + +
+
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Source code for metatensor.models.utils.model_io

+import importlib
+from pathlib import Path
+from typing import Union
+
+import torch
+
+
+

+[docs]
+def save_model(
+    model: torch.nn.Module,
+    path: Union[str, Path],
+) -> None:
+    """Saves a model to a file, along with all the metadata needed to load it.
+
+    Parameters
+    ----------
+    :param model: The model to save.
+    :param path: The path to the file where the model should be saved.
+    """
+    torch.save(
+        {
+            "architecture_name": model.name,
+            "model_state_dict": model.state_dict(),
+            "model_hypers": model.hypers,
+            "model_capabilities": model.capabilities,
+        },
+        path,
+    )

+
+
+
+

+[docs]
+def load_model(path: Union[str, Path]) -> torch.nn.Module:
+    """Loads a model from a file.
+
+    Parameters
+    ----------
+    :param path: The path to the file containing the model.
+
+    Returns
+    -------
+    :return: The loaded model.
+    """
+
+    # Load the model and the metadata
+    model_dict = torch.load(path)
+
+    # Get the architecture
+    architecture = importlib.import_module(
+        f"metatensor.models.{model_dict['architecture_name']}"
+    )
+
+    # Create the model
+    model = architecture.Model(
+        capabilities=model_dict["model_capabilities"], hypers=model_dict["model_hypers"]
+    )
+
+    # Load the model weights
+    model.load_state_dict(model_dict["model_state_dict"])
+
+    return model

+
+
+
+
+
+ +
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+ Copyright © 2024, metatensor-models developers +
+ Made with Sphinx and @pradyunsg's + + Furo + +
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+
+ + + + + + \ No newline at end of file diff --git a/latest/_modules/metatensor/models/utils/omegaconf.html b/latest/_modules/metatensor/models/utils/omegaconf.html new file mode 100644 index 000000000..0ff7bf0c1 --- /dev/null +++ b/latest/_modules/metatensor/models/utils/omegaconf.html @@ -0,0 +1,440 @@ + + + + + + + + metatensor.models.utils.omegaconf - metatensor-models 2023.11.29 documentation + + + + + + + + + + + + + + + + + + + + + + + Contents + + + + + + Menu + + + + + + + + Expand + + + + + + Light mode + + + + + + + + + + + + + + Dark mode + + + + + + + Auto light/dark mode + + + + + + + + + + + + + + + + + + + +
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Source code for metatensor.models.utils.omegaconf

+from pathlib import Path
+from typing import Union
+
+from omegaconf import DictConfig, OmegaConf
+
+
+

+[docs]
+def file_format(_parent_):
+    """Custom OmegaConf resolver to find the file format.
+
+    File format is obtained based on the suffix of the ``read_from`` field in the same
+    section."""
+    return Path(_parent_["read_from"]).suffix

+
+
+
+# Register custom resolvers
+OmegaConf.register_new_resolver("file_format", file_format)
+
+
+def _resolve_single_str(config):
+    if isinstance(config, str):
+        return OmegaConf.create({"read_from": config})
+    else:
+        return config
+
+
+# BASE CONFIGURATIONS
+CONF_STRUCTURES = OmegaConf.create(
+    {
+        "read_from": "${..read_from}",
+        "file_format": "${file_format:}",
+        "key": None,
+        "length_unit": None,
+    }
+)
+
+CONF_TARGET_FIELDS = OmegaConf.create(
+    {
+        "quantity": "energy",
+        "read_from": "${...structures.read_from}",
+        "file_format": "${file_format:}",
+        "key": None,
+        "unit": None,
+    }
+)
+
+CONF_GRADIENTS = OmegaConf.create({"forces": False, "stress": False, "virial": False})
+CONF_GRADIENT = OmegaConf.create(
+    {
+        "read_from": "${..read_from}",
+        "file_format": "${file_format:}",
+        "key": None,
+    }
+)
+
+KNWON_GRADIENTS = list(CONF_GRADIENTS.keys())
+
+# merge configs to get default configs for energies and other targets
+CONF_TARGET = OmegaConf.merge(CONF_TARGET_FIELDS, CONF_GRADIENTS)
+CONF_ENERGY = CONF_TARGET.copy()
+CONF_ENERGY["forces"] = CONF_GRADIENT.copy()
+CONF_ENERGY["stress"] = CONF_GRADIENT.copy()
+
+
+

+[docs]
+def expand_dataset_config(conf: Union[str, DictConfig]) -> DictConfig:
+    """Expands shorthand notations in a dataset configuration to their full formats.
+
+    This function takes a dataset configuration, either as a string or a DictConfig, and
+    expands it into a detailed configuration format. It processes structures, targets,
+    and gradient sections, setting default values and inferring missing information.
+    Unknown keys are ignored, allowing for flexibility.
+
+    The function performs the following steps:
+
+    - Loads base configurations for structures, targets, and gradients from predefined
+      YAML files.
+    - Merges and interpolates the input configuration with the base configurations.
+    - Expands shorthand notations like file paths or simple true/false settings to full
+      dictionary structures.
+    - Handles special cases, such as the mandatory nature of the 'energy' section for MD
+      simulations and the mutual exclusivity of 'stress' and 'virial' sections.
+    - Validates the final expanded configuration, particularly for gradient-related
+      settings, to ensure consistency and prevent conflicts during training.
+
+    :param conf: The dataset configuration, either as a file path string or a DictConfig
+        object.
+    :returns: The fully expanded dataset configuration.
+    :raises ValueError: If both ``virial`` and ``stress`` sections are enabled in the
+        'energy' target, as this is not permissible for training.
+    """
+    if isinstance(conf, str):
+        read_from = conf
+        conf = OmegaConf.create(
+            {"structures": read_from, "targets": {"energy": read_from}}
+        )
+
+    if type(conf["structures"]) is str:
+        conf["structures"] = _resolve_single_str(conf["structures"])
+
+    conf["structures"] = OmegaConf.merge(CONF_STRUCTURES, conf["structures"])
+
+    for target_key, target in conf["targets"].items():
+        if type(target) is str:
+            target = _resolve_single_str(target)
+
+        # Add default gradients "energy" target section
+        if target_key == "energy":
+            # For special case of the "energy" we add the section for force and stress
+            # gradient by default
+            target = OmegaConf.merge(CONF_ENERGY, target)
+        else:
+            target = OmegaConf.merge(CONF_TARGET, target)
+
+        if target["key"] is None:
+            target["key"] = target_key
+
+        # Update DictConfig to allow for config node interpolation
+        conf["targets"][target_key] = target
+
+        # merge and interpolate possibly present gradients with default gradient config
+        for gradient_key, gradient_conf in conf["targets"][target_key].items():
+            if gradient_key in KNWON_GRADIENTS:
+                if gradient_conf is True:
+                    gradient_conf = CONF_GRADIENT.copy()
+                elif type(gradient_conf) is str:
+                    gradient_conf = _resolve_single_str(gradient_conf)
+
+                if isinstance(gradient_conf, DictConfig):
+                    gradient_conf = OmegaConf.merge(CONF_GRADIENT, gradient_conf)
+
+                    if gradient_conf["key"] is None:
+                        gradient_conf["key"] = gradient_key
+
+                    conf["targets"][target_key][gradient_key] = gradient_conf
+
+        # If user sets the virial gradient and leaves the stress section untouched,
+        # we disable the by default enabled stress gradient section.
+        base_stress_gradient_conf = CONF_GRADIENT.copy()
+        base_stress_gradient_conf["key"] = "stress"
+
+        if (
+            target_key == "energy"
+            and conf["targets"][target_key]["virial"]
+            and conf["targets"][target_key]["stress"] == base_stress_gradient_conf
+        ):
+            conf["targets"][target_key]["stress"] = False
+
+        if (
+            conf["targets"][target_key]["stress"]
+            and conf["targets"][target_key]["virial"]
+        ):
+            raise ValueError(
+                f"Cannot perform training with respect to virials and stress as in "
+                f"section {target_key}. Set either `virials: off` or `stress: off`."
+            )
+
+    return conf

+
+
+
+
+
+ +
+ + +
+
+
+
+ Copyright © 2024, metatensor-models developers +
+ Made with Sphinx and @pradyunsg's + + Furo + +
+
+
+ + +
+
+
+ +
+
+ +
+
+ + + + + + \ No newline at end of file diff --git a/latest/_sources/architectures/index.rst.txt b/latest/_sources/architectures/index.rst.txt new file mode 100644 index 000000000..65fbb5e51 --- /dev/null +++ b/latest/_sources/architectures/index.rst.txt @@ -0,0 +1,12 @@ +.. _available-architectures: + +Available Architectures +======================= + +This is a list of all architectures available in ``metatensor-models``. + +.. toctree:: + :maxdepth: 1 + :glob: + + ./* diff --git a/latest/_sources/architectures/soap-bpnn.rst.txt b/latest/_sources/architectures/soap-bpnn.rst.txt new file mode 100644 index 000000000..828e4e02e --- /dev/null +++ b/latest/_sources/architectures/soap-bpnn.rst.txt @@ -0,0 +1,32 @@ +.. _architecture-soap-bpnn: + +SOAP-BPNN +========= + +This is a Behler-Parrinello neural network with SOAP features. + + +Installation +------------ + +To install the package, you can run the following command in the root +directory of the repository: + +.. code-block:: bash + + pip install .[soap-bpnn] + +This will install the package with the SOAP-BPNN dependencies. + + +Hyperparameters +--------------- + +The hyperparameters (and relative default values) for the SOAP-BPNN model are: + +.. literalinclude:: ../../../src/metatensor/models/cli/conf/architecture/soap_bpnn.yaml + :language: yaml + +Any of these hyperparameters can be overridden with the training parameter file. + + diff --git a/latest/_sources/dev-docs/adding-models.rst.txt b/latest/_sources/dev-docs/adding-models.rst.txt new file mode 100644 index 000000000..a97544db4 --- /dev/null +++ b/latest/_sources/dev-docs/adding-models.rst.txt @@ -0,0 +1,4 @@ +Adding new models +================= + +To be done. diff --git a/latest/_sources/dev-docs/cli/eval_model.rst.txt b/latest/_sources/dev-docs/cli/eval_model.rst.txt new file mode 100644 index 000000000..dcec7896d --- /dev/null +++ b/latest/_sources/dev-docs/cli/eval_model.rst.txt @@ -0,0 +1,7 @@ +eval_model +########## + +.. automodule:: metatensor.models.cli.eval_model + :members: + :undoc-members: + :show-inheritance: diff --git a/latest/_sources/dev-docs/cli/export_model.rst.txt b/latest/_sources/dev-docs/cli/export_model.rst.txt new file mode 100644 index 000000000..3facdb13c --- /dev/null +++ b/latest/_sources/dev-docs/cli/export_model.rst.txt @@ -0,0 +1,7 @@ +export_model +############ + +.. automodule:: metatensor.models.cli.export_model + :members: + :undoc-members: + :show-inheritance: diff --git a/latest/_sources/dev-docs/cli/formatter.rst.txt b/latest/_sources/dev-docs/cli/formatter.rst.txt new file mode 100644 index 000000000..bbe577be8 --- /dev/null +++ b/latest/_sources/dev-docs/cli/formatter.rst.txt @@ -0,0 +1,7 @@ +formatter +######### + +.. automodule:: metatensor.models.cli.formatter + :members: + :undoc-members: + :show-inheritance: diff --git a/latest/_sources/dev-docs/cli/index.rst.txt b/latest/_sources/dev-docs/cli/index.rst.txt new file mode 100644 index 000000000..2141d8228 --- /dev/null +++ b/latest/_sources/dev-docs/cli/index.rst.txt @@ -0,0 +1,20 @@ +CLI API +======= + +This is the API for the command line interface ``cli`` functions of +``metatensor-models``. + +.. toctree:: + :maxdepth: 1 + + train_model + eval_model + export_model + +We provide a custom formatter class for the formatting the help message of the +`argparse` package. + +.. toctree:: + :maxdepth: 1 + + formatter diff --git a/latest/_sources/dev-docs/cli/train_model.rst.txt b/latest/_sources/dev-docs/cli/train_model.rst.txt new file mode 100644 index 000000000..6e9981cbf --- /dev/null +++ b/latest/_sources/dev-docs/cli/train_model.rst.txt @@ -0,0 +1,7 @@ +train_model +########### + +.. automodule:: metatensor.models.cli.train_model + :members: + :undoc-members: + :show-inheritance: diff --git a/latest/_sources/dev-docs/index.rst.txt b/latest/_sources/dev-docs/index.rst.txt new file mode 100644 index 000000000..9f6950d68 --- /dev/null +++ b/latest/_sources/dev-docs/index.rst.txt @@ -0,0 +1,14 @@ +Developer documentation +======================= + +This is a collection of documentation for developers of the metatensor-models package. +It includes documentation on how to add a new model, as well as the API of the utils +module. + + +.. toctree:: + :maxdepth: 1 + + adding-models + cli/index + utils/index diff --git a/latest/_sources/dev-docs/utils/combine_dataloaders.rst.txt b/latest/_sources/dev-docs/utils/combine_dataloaders.rst.txt new file mode 100644 index 000000000..0aff64b69 --- /dev/null +++ b/latest/_sources/dev-docs/utils/combine_dataloaders.rst.txt @@ -0,0 +1,7 @@ +Combining dataloaders +##################### + +.. automodule:: metatensor.models.utils.data.combine_dataloaders + :members: + :undoc-members: + :show-inheritance: diff --git a/latest/_sources/dev-docs/utils/dataset.rst.txt b/latest/_sources/dev-docs/utils/dataset.rst.txt new file mode 100644 index 000000000..c086d3e84 --- /dev/null +++ b/latest/_sources/dev-docs/utils/dataset.rst.txt @@ -0,0 +1,7 @@ +Dataset +####### + +.. automodule:: metatensor.models.utils.data.dataset + :members: + :undoc-members: + :show-inheritance: diff --git a/latest/_sources/dev-docs/utils/index.rst.txt b/latest/_sources/dev-docs/utils/index.rst.txt new file mode 100644 index 000000000..51a1c0470 --- /dev/null +++ b/latest/_sources/dev-docs/utils/index.rst.txt @@ -0,0 +1,14 @@ +Utility API +=========== + +This is the API for the ``utils`` module of ``metatensor-models``. + +.. toctree:: + :maxdepth: 1 + + dataset + readers/index + writers + model-io + omegaconf + combine_dataloaders diff --git a/latest/_sources/dev-docs/utils/model-io.rst.txt b/latest/_sources/dev-docs/utils/model-io.rst.txt new file mode 100644 index 000000000..14b6e6d3d --- /dev/null +++ b/latest/_sources/dev-docs/utils/model-io.rst.txt @@ -0,0 +1,7 @@ +Model IO +######## + +.. automodule:: metatensor.models.utils.model_io + :members: + :undoc-members: + :show-inheritance: diff --git a/latest/_sources/dev-docs/utils/omegaconf.rst.txt b/latest/_sources/dev-docs/utils/omegaconf.rst.txt new file mode 100644 index 000000000..2514daf17 --- /dev/null +++ b/latest/_sources/dev-docs/utils/omegaconf.rst.txt @@ -0,0 +1,10 @@ +Custom omegaconf functions +========================== + +Resolvers to handle special fields in our configs as well as the expansion/completion of +the dataset section. + +.. automodule:: metatensor.models.utils.omegaconf + :members: + :undoc-members: + :show-inheritance: diff --git a/latest/_sources/dev-docs/utils/readers/index.rst.txt b/latest/_sources/dev-docs/utils/readers/index.rst.txt new file mode 100644 index 000000000..cd7b9a458 --- /dev/null +++ b/latest/_sources/dev-docs/utils/readers/index.rst.txt @@ -0,0 +1,32 @@ +Structure and Target data Readers +================================= + +The main entry point for reading structure and target information are the two reader +functions + +.. autofunction:: metatensor.models.utils.data.read_structures +.. autofunction:: metatensor.models.utils.data.read_targets + +Target type specific readers +---------------------------- + +:func:`metatensor.models.utils.data.read_targets` uses sub-functions to parse supported +target properties like the `energy` or `forces`. Currently we support reading the +following target properties via + +.. autofunction:: metatensor.models.utils.data.read_energy +.. autofunction:: metatensor.models.utils.data.read_forces +.. autofunction:: metatensor.models.utils.data.read_virial +.. autofunction:: metatensor.models.utils.data.read_stress + +File type specific readers +-------------------------- + +Based on the provided `file_format` they chose which sub-reader they use. For details on +these refer to their documentation + +.. toctree:: + :maxdepth: 1 + + structure + targets diff --git a/latest/_sources/dev-docs/utils/readers/structure.rst.txt b/latest/_sources/dev-docs/utils/readers/structure.rst.txt new file mode 100644 index 000000000..bc1b1f6aa --- /dev/null +++ b/latest/_sources/dev-docs/utils/readers/structure.rst.txt @@ -0,0 +1,13 @@ +Structure Readers +################# + +Parsers for obtaining information from structures. All readers return a :py:class:`list` +of :py:class:`metatensor.torch.atomistic.System`. The mapping which reader is used for +which file type is stored in + +.. autodata:: metatensor.models.utils.data.readers.structures.STRUCTURE_READERS + +Implemented Readers +------------------- + +.. autofunction:: metatensor.models.utils.data.readers.structures.read_structures_ase diff --git a/latest/_sources/dev-docs/utils/readers/targets.rst.txt b/latest/_sources/dev-docs/utils/readers/targets.rst.txt new file mode 100644 index 000000000..49717f271 --- /dev/null +++ b/latest/_sources/dev-docs/utils/readers/targets.rst.txt @@ -0,0 +1,62 @@ +Target data Readers +################### + +Parsers for obtaining target informations from target files. All readers return a +:py:class:`metatensor.torch.TensorBlock`. Currently we support the following target +properties + +- :ref:`energy` +- :ref:`forces` +- :ref:`stress` +- :ref:`virial` + +The mapping which reader is used for which file type is stored in a dictionary. + +.. _energy: + +Energy +====== + +.. autodata:: metatensor.models.utils.data.readers.targets.ENERGY_READERS + +Implemented Readers +------------------- + +.. autofunction:: metatensor.models.utils.data.readers.targets.read_energy_ase + + +.. _forces: + +Forces +====== + +.. autodata:: metatensor.models.utils.data.readers.targets.FORCES_READERS + +Implemented Readers +------------------- + +.. autofunction:: metatensor.models.utils.data.readers.targets.read_forces_ase + +.. _stress: + +Stress +====== + +.. autodata:: metatensor.models.utils.data.readers.targets.STRESS_READERS + +Implemented Readers +------------------- + +.. autofunction:: metatensor.models.utils.data.readers.targets.read_stress_ase + +.. _virial: + +Virial +====== + +.. autodata:: metatensor.models.utils.data.readers.targets.VIRIAL_READERS + +Implemented Readers +------------------- + +.. autofunction:: metatensor.models.utils.data.readers.targets.read_virial_ase diff --git a/latest/_sources/dev-docs/utils/writers.rst.txt b/latest/_sources/dev-docs/utils/writers.rst.txt new file mode 100644 index 000000000..82695a85a --- /dev/null +++ b/latest/_sources/dev-docs/utils/writers.rst.txt @@ -0,0 +1,17 @@ +Target data Writers +=================== + +The main entry point for writing target information is + +.. autofunction:: metatensor.models.utils.data.writers.write_predictions + + +Based on the provided filename the writer choses which child writer to use. The mapping +which reader is used for which file type is stored in + +.. autodata:: metatensor.models.utils.data.writers.PREDICTIONS_WRITERS + +Implemented Writers +------------------- + +.. autofunction:: metatensor.models.utils.data.writers.write_xyz diff --git a/latest/_sources/examples/ase/index.rst.txt b/latest/_sources/examples/ase/index.rst.txt new file mode 100644 index 000000000..750d8f1fb --- /dev/null +++ b/latest/_sources/examples/ase/index.rst.txt @@ -0,0 +1,41 @@ + + +.. _sphx_glr_examples_ase: + +Running molecular dynamics with ASE +=================================== + + + +.. raw:: html + +
+ + +.. raw:: html + +
+ +.. only:: html + + .. image:: /examples/ase/images/thumb/sphx_glr_run_ase_thumb.png + :alt: + + :ref:`sphx_glr_examples_ase_run_ase.py` + +.. raw:: html + +
Running molecular dynamics with ASE
+
+ + +.. raw:: html + +
+ + +.. toctree:: + :hidden: + + /examples/ase/run_ase + diff --git a/latest/_sources/examples/ase/run_ase.rst.txt b/latest/_sources/examples/ase/run_ase.rst.txt new file mode 100644 index 000000000..4baeda2a9 --- /dev/null +++ b/latest/_sources/examples/ase/run_ase.rst.txt @@ -0,0 +1,434 @@ + +.. DO NOT EDIT. +.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY. +.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE: +.. "examples/ase/run_ase.py" +.. LINE NUMBERS ARE GIVEN BELOW. + +.. only:: html + + .. note:: + :class: sphx-glr-download-link-note + + :ref:`Go to the end ` + to download the full example code + +.. rst-class:: sphx-glr-example-title + +.. _sphx_glr_examples_ase_run_ase.py: + + +Running molecular dynamics with ASE +=================================== + +This tutorial demonstrates how to use an already trained and exported model to run an +ASE simulation of a single ethanol molecule in vacuum. We use a model that was trained +using the :ref:`architecture-soap-bpnn` architecture on 100 ethanol structures +containing energies and forces. You can obtain the :download:`dataset file +<../../../static/ethanol/ethanol_reduced_100.xyz>` used in this example from our +website. The dataset is a subset of the `rMD17 dataset +`_. + +The model was trained using the following training options. + +.. literalinclude:: ../../../static/ethanol/options.yaml + :language: yaml + +You can train and export the model yourself using the following commands + +.. literalinclude:: ../../../../examples/ase/train_export.sh + :language: bash + +A detailed step-by-step introduction on how to train and export a model is provided in +the :ref:`label_basic_usage` tutorial. + +.. GENERATED FROM PYTHON SOURCE LINES 28-30 + +First, we start by importing the necessary libraries, including the integration of ASE +calculators for metatensor atomistic models + +.. GENERATED FROM PYTHON SOURCE LINES 31-44 + +.. code-block:: Python + + + + import ase.md + import ase.md.velocitydistribution + import ase.units + import ase.visualize.plot + import matplotlib.pyplot as plt + import numpy as np + import rascaline.torch # noqa + from ase.geometry.analysis import Analysis + from metatensor.torch.atomistic.ase_calculator import MetatensorCalculator + + + + + + + + + +.. GENERATED FROM PYTHON SOURCE LINES 45-55 + +.. note:: + We have to import ``rascaline.torch`` even though it is not used explicitly in this + tutorial. The SOAP-BPNN model contains compiled extensions and therefore the import + is required. + +Setting up the simulation +------------------------- + +Next, we initialize the simulation by extracting the initial positions from the +dataset file which we initially trained the model on. + +.. GENERATED FROM PYTHON SOURCE LINES 56-60 + +.. code-block:: Python + + + training_frames = ase.io.read("ethanol_reduced_100.xyz", ":") + atoms = training_frames[0].copy() + + + + + + + + +.. GENERATED FROM PYTHON SOURCE LINES 61-62 + +Below we show the initial configuration of a single ethanol molecule in vacuum. + +.. GENERATED FROM PYTHON SOURCE LINES 63-72 + +.. code-block:: Python + + + ase.visualize.plot.plot_atoms(atoms) + + plt.xlabel("Å") + plt.ylabel("Å") + + plt.show() + + + + + +.. image-sg:: /examples/ase/images/sphx_glr_run_ase_001.png + :alt: run ase + :srcset: /examples/ase/images/sphx_glr_run_ase_001.png + :class: sphx-glr-single-img + + + + + +.. GENERATED FROM PYTHON SOURCE LINES 73-75 + +Our initial coordinates do not include velocities. We initialize the velocities +according to a Maxwell-Boltzmann Distribution at 300 K. + +.. GENERATED FROM PYTHON SOURCE LINES 76-79 + +.. code-block:: Python + + + ase.md.velocitydistribution.MaxwellBoltzmannDistribution(atoms, temperature_K=300) + + + + + + + + +.. GENERATED FROM PYTHON SOURCE LINES 80-82 + +We now register our exported model as the energy calculator to obtain energies and +forces. + +.. GENERATED FROM PYTHON SOURCE LINES 83-86 + +.. code-block:: Python + + + atoms.calc = MetatensorCalculator("exported-model.pt") + + + + + + + + +.. GENERATED FROM PYTHON SOURCE LINES 87-89 + +Finally, we define the integrator which we use to obtain new positions and velocities +based on our energy calculator. We use a common timestep of 0.5 fs. + +.. GENERATED FROM PYTHON SOURCE LINES 90-94 + +.. code-block:: Python + + + integrator = ase.md.VelocityVerlet(atoms, timestep=0.5 * ase.units.fs) + + + + + + + + + +.. GENERATED FROM PYTHON SOURCE LINES 95-104 + +Run the simulation +------------------ + +We now have everything ready to run the MD simulation at constant energy (NVE). To +keep the execution time of this tutorial small we run the simulations only for 100 +steps. If you want to run a longer simulation you can increase the ``n_steps`` +variable. + +During the simulation loop we collect data about the simulation for later analysis. + +.. GENERATED FROM PYTHON SOURCE LINES 105-123 + +.. code-block:: Python + + + + n_steps = 100 + + potential_energy = np.zeros(n_steps) + kinetic_energy = np.zeros(n_steps) + total_energy = np.zeros(n_steps) + trajectory = [] + + for step in range(n_steps): + # run a single simulation step + integrator.run(1) + + trajectory.append(atoms.copy()) + potential_energy[step] = atoms.get_potential_energy() + kinetic_energy[step] = atoms.get_kinetic_energy() + total_energy[step] = atoms.get_total_energy() + + + + + + + + +.. GENERATED FROM PYTHON SOURCE LINES 124-135 + +Analyse the results +------------------- + +Energy conservation +################### + +For a first analysis, we plot the evolution of the mean of the kinetic, potential, and +total energy which is an important measure for the stability of a simulation. + +As shown below we see that both the kinetic, potential, and total energy +fluctuate but the total energy is conserved over the length of the simulation. + +.. GENERATED FROM PYTHON SOURCE LINES 136-148 + +.. code-block:: Python + + + + plt.plot(potential_energy - potential_energy.mean(), label="potential energy") + plt.plot(kinetic_energy - kinetic_energy.mean(), label="kinetic energy") + plt.plot(total_energy - total_energy.mean(), label="total energy") + + plt.xlabel("step") + plt.ylabel("energy / kcal/mol") + plt.legend() + + plt.show() + + + + +.. image-sg:: /examples/ase/images/sphx_glr_run_ase_002.png + :alt: run ase + :srcset: /examples/ase/images/sphx_glr_run_ase_002.png + :class: sphx-glr-single-img + + + + + +.. GENERATED FROM PYTHON SOURCE LINES 149-154 + +Inspect the final structure +########################### + +Even though the total energy is conserved, we also have to verify that the ethanol +molecule is stable and the bonds did not break. + +.. GENERATED FROM PYTHON SOURCE LINES 155-162 + +.. code-block:: Python + + + ase.visualize.plot.plot_atoms(trajectory[-1]) + plt.xlabel("Å") + plt.ylabel("Å") + + plt.show() + + + + +.. image-sg:: /examples/ase/images/sphx_glr_run_ase_003.png + :alt: run ase + :srcset: /examples/ase/images/sphx_glr_run_ase_003.png + :class: sphx-glr-single-img + + + + + +.. GENERATED FROM PYTHON SOURCE LINES 163-171 + +Carbon-hydrogen radial distribution function +############################################ + +As a final analysis we also calculate and plot the carbon-hydrogen radial distribution +function (RDF) from the trajectory and compare this to the RDF from the training set. + +To use the RDF code from ase we first have to define a unit cell for our structures. +We choose a cubic one with a side length of 10 Å. + +.. GENERATED FROM PYTHON SOURCE LINES 172-181 + +.. code-block:: Python + + + for atoms in training_frames: + atoms.cell = 10 * np.ones(3) + atoms.pbc = True + + for atoms in trajectory: + atoms.cell = 10 * np.ones(3) + atoms.pbc = True + + + + + + + + +.. GENERATED FROM PYTHON SOURCE LINES 182-185 + +We now can initilize the :py:class:`ase.geometry.analysis.Analysis` objects and +compute the the RDF using the :py:meth:`ase.geometry.analysis.Analysis.get_rdf` +method. + +.. GENERATED FROM PYTHON SOURCE LINES 186-193 + +.. code-block:: Python + + + ana_traj = Analysis(trajectory) + ana_train = Analysis(training_frames) + + rdf_traj = ana_traj.get_rdf(rmax=5, nbins=50, elements=["C", "H"], return_dists=True) + rdf_train = ana_train.get_rdf(rmax=5, nbins=50, elements=["C", "H"], return_dists=True) + + + + + + + + +.. GENERATED FROM PYTHON SOURCE LINES 194-196 + +We extract the bin positions from the returned values and and averege the RDF over the +whole trajectory and dataset, respectively. + +.. GENERATED FROM PYTHON SOURCE LINES 197-202 + +.. code-block:: Python + + + bins = rdf_traj[0][1] + rdf_traj_mean = np.mean([rdf_traj[i][0] for i in range(n_steps)], axis=0) + rdf_train_mean = np.mean([rdf_train[i][0] for i in range(n_steps)], axis=0) + + + + + + + + +.. GENERATED FROM PYTHON SOURCE LINES 203-205 + +Plotting the RDF verifies that the hydrogen bonds are stable, confirming that we +performed an energy-conserving and stable simulation. + +.. GENERATED FROM PYTHON SOURCE LINES 206-215 + +.. code-block:: Python + + + plt.plot(bins, rdf_traj_mean, label="trajectory") + plt.plot(bins, rdf_train_mean, label="training set") + + plt.legend() + plt.xlabel("r / Å") + plt.ylabel("radial distribution function") + + plt.show() + + + +.. image-sg:: /examples/ase/images/sphx_glr_run_ase_004.png + :alt: run ase + :srcset: /examples/ase/images/sphx_glr_run_ase_004.png + :class: sphx-glr-single-img + + + + + + +.. rst-class:: sphx-glr-timing + + **Total running time of the script:** (0 minutes 14.450 seconds) + + +.. _sphx_glr_download_examples_ase_run_ase.py: + +.. only:: html + + .. container:: sphx-glr-footer sphx-glr-footer-example + + .. container:: sphx-glr-download sphx-glr-download-jupyter + + :download:`Download Jupyter notebook: run_ase.ipynb ` + + .. container:: sphx-glr-download sphx-glr-download-python + + :download:`Download Python source code: run_ase.py ` + + +.. only:: html + + .. rst-class:: sphx-glr-signature + + `Gallery generated by Sphinx-Gallery `_ diff --git a/latest/_sources/examples/ase/sg_execution_times.rst.txt b/latest/_sources/examples/ase/sg_execution_times.rst.txt new file mode 100644 index 000000000..51ce3f350 --- /dev/null +++ b/latest/_sources/examples/ase/sg_execution_times.rst.txt @@ -0,0 +1,37 @@ + +:orphan: + +.. _sphx_glr_examples_ase_sg_execution_times: + + +Computation times +================= +**00:14.450** total execution time for 1 file **from examples/ase**: + +.. container:: + + .. raw:: html + + + + + + + + .. list-table:: + :header-rows: 1 + :class: table table-striped sg-datatable + + * - Example + - Time + - Mem (MB) + * - :ref:`sphx_glr_examples_ase_run_ase.py` (``run_ase.py``) + - 00:14.450 + - 0.0 diff --git a/latest/_sources/examples/basic_usage/index.rst.txt b/latest/_sources/examples/basic_usage/index.rst.txt new file mode 100644 index 000000000..6ea9ba925 --- /dev/null +++ b/latest/_sources/examples/basic_usage/index.rst.txt @@ -0,0 +1,18 @@ + + +.. _sphx_glr_examples_basic_usage: + +Basic usage of the metatensor-models CLI +======================================== + + + +.. raw:: html + +
+ + +.. raw:: html + +
+ diff --git a/latest/_sources/examples/basic_usage/sg_execution_times.rst.txt b/latest/_sources/examples/basic_usage/sg_execution_times.rst.txt new file mode 100644 index 000000000..961bcdd27 --- /dev/null +++ b/latest/_sources/examples/basic_usage/sg_execution_times.rst.txt @@ -0,0 +1,37 @@ + +:orphan: + +.. _sphx_glr_examples_basic_usage_sg_execution_times: + + +Computation times +================= +**00:00.000** total execution time for 0 files **from examples/basic_usage**: + +.. container:: + + .. raw:: html + + + + + + + + .. list-table:: + :header-rows: 1 + :class: table table-striped sg-datatable + + * - Example + - Time + - Mem (MB) + * - N/A + - N/A + - N/A diff --git a/latest/_sources/examples/index.rst.txt b/latest/_sources/examples/index.rst.txt new file mode 100644 index 000000000..6233d1c34 --- /dev/null +++ b/latest/_sources/examples/index.rst.txt @@ -0,0 +1,91 @@ +:orphan: + +metatensor-models Examples +========================== + +This folder consists of introductory and advanced examples. + + + +.. raw:: html + +
+ + +.. raw:: html + +
+ +Running molecular dynamics with ASE +=================================== + + + +.. raw:: html + +
+ + +.. raw:: html + +
+ +.. only:: html + + .. image:: /examples/ase/images/thumb/sphx_glr_run_ase_thumb.png + :alt: + + :ref:`sphx_glr_examples_ase_run_ase.py` + +.. raw:: html + +
Running molecular dynamics with ASE
+
+ + +.. raw:: html + +
+ +Basic usage of the metatensor-models CLI +======================================== + + + +.. raw:: html + +
+ + +.. raw:: html + +
+ + +.. toctree:: + :hidden: + :includehidden: + + + /examples/ase/index.rst + /examples/basic_usage/index.rst + + +.. only:: html + + .. container:: sphx-glr-footer sphx-glr-footer-gallery + + .. container:: sphx-glr-download sphx-glr-download-python + + :download:`Download all examples in Python source code: examples_python.zip ` + + .. container:: sphx-glr-download sphx-glr-download-jupyter + + :download:`Download all examples in Jupyter notebooks: examples_jupyter.zip ` + + +.. only:: html + + .. rst-class:: sphx-glr-signature + + `Gallery generated by Sphinx-Gallery `_ diff --git a/latest/_sources/examples/sg_execution_times.rst.txt b/latest/_sources/examples/sg_execution_times.rst.txt new file mode 100644 index 000000000..f7a0c03b8 --- /dev/null +++ b/latest/_sources/examples/sg_execution_times.rst.txt @@ -0,0 +1,37 @@ + +:orphan: + +.. _sphx_glr_examples_sg_execution_times: + + +Computation times +================= +**00:00.000** total execution time for 0 files **from examples**: + +.. container:: + + .. raw:: html + + + + + + + + .. list-table:: + :header-rows: 1 + :class: table table-striped sg-datatable + + * - Example + - Time + - Mem (MB) + * - N/A + - N/A + - N/A diff --git a/latest/_sources/getting-started/custom_dataset_conf.rst.txt b/latest/_sources/getting-started/custom_dataset_conf.rst.txt new file mode 100644 index 000000000..35db196a3 --- /dev/null +++ b/latest/_sources/getting-started/custom_dataset_conf.rst.txt @@ -0,0 +1,136 @@ +.. _dataset_conf: + +Customize a Dataset Configuration +================================= + +Overview +-------- +The main task in setting up a training procedure with `metatensor-models` is to provide +files for training, validation, and testing datasets. Our system allows flexibility in +parsing data for training. Mandatory sections in the `options.yaml` file include: + +- ``training_set`` +- ``test_set`` +- ``validation_set`` + +Each section can follow a similar structure, with shorthand methods available to +simplify dataset definitions. + +Minimal Configuration Example +----------------------------- +Below is the simplest form of these sections: + +.. code-block:: yaml + + training_set: "dataset.xyz" + test_set: 0.1 + validation_set: 0.1 + +This configuration parses all information from ``dataset.xyz``, with 20% of the training +set randomly selected for testing and validation (10% each). + +Expanded Configuration Format +----------------------------- +The train script automatically expands the ``training_set`` section into the following +format, which is also valid for initial input: + +.. code-block:: yaml + + training_set: + structures: + read_from: dataset.xyz + file_format: .xyz + unit: null + targets: + energy: + quantity: energy + read_from: dataset.xyz + file_format: .xyz + key: energy + unit: null + forces: + read_from: dataset.xyz + file_format: .xyz + key: forces + stress: + read_from: dataset.xyz + file_format: .xyz + key: stress + virial: false + test_set: 0.1 + validation_set: 0.1 + +Understanding the YAML Block +---------------------------- +The ``training_set`` is divided into sections ``structures`` and ``targets``: + +Structures Section +^^^^^^^^^^^^^^^^^^ +Describes the structure data like positions and cell information. + +:param read_from: The file containing structure data. +:param file_format: The file format, guessed from the suffix if ``null`` or not + provided. +:param unit: The unit of lengths, optional but recommended for simulations. + +A single string in this section automatically expands, using the string as the +``read_from`` parameter. + +.. note:: + + ``metatensor-models`` does not convert units during training or evaluation. Units are + only required if model should be used to run MD simulations. + +Targets Section +^^^^^^^^^^^^^^^ +Allows defining multiple target sections, each with a unique name. + +- Commonly, a section named ``energy`` should be defined, which is essential for MD + simulations. For this section gradients like `forces` and `stress` are enabled by + default. See :ref:`energy-section` for further details on this section. +- For other target sections, all gradients are disabled by default. + +Target section parameters include: + +:param quantity: The target's quantity (e.g., energy, dipole). +:param read_from: The file for target data, defaults to the ``structures.read_from`` + file if not provided. +:param file_format: The file format, guessed from the suffix if not provided. +:param key: The key for reading from the file, defaulting to the target section's name + if not provided. +:param unit: The unit of the target. +:param forces: Gradient sections. See :ref:`gradient-section` for parameters. +:param stress: Gradient sections. See :ref:`gradient-section` for parameters. +:param virial: Gradient sections. See :ref:`gradient-section` for parameters. + +A single string in a target section automatically expands, using the string as the +``read_from`` parameter. + +.. _gradient-section: + +Gradient Section +^^^^^^^^^^^^^^^^ +Each gradient section (like ``forces`` or ``stress``) has similar parameters: + +:param read_from: The file for gradient data. +:param file_format: The file format, guessed from the suffix if not provided. +:param key: The key for reading from the file. + +Sections set to ``true`` or ``on`` automatically expand with default parameters. + +.. _energy-section: + +Energy Section +^^^^^^^^^^^^^^ +The ``energy`` section is mandatory for MD simulations, with forces and stresses enabled +by default. + +- A warning is raised if requisite data is missing, but training proceeds without them. +- Setting a ``virial`` section automatically disables the ``stress`` section in the + ``energy`` target. + +.. note:: + + Unknown keys are ignored and not deleted in all sections during dataset parsing. + +In the next tutorials we show how to override the default parameters of an architecture. diff --git a/latest/_sources/getting-started/index.rst.txt b/latest/_sources/getting-started/index.rst.txt new file mode 100644 index 000000000..49ec67d18 --- /dev/null +++ b/latest/_sources/getting-started/index.rst.txt @@ -0,0 +1,12 @@ +Getting started +=============== + +This sections describes how to install the package, and its most basic commands. + +.. toctree:: + :maxdepth: 1 + + installation + usage + custom_dataset_conf + override diff --git a/latest/_sources/getting-started/installation.rst.txt b/latest/_sources/getting-started/installation.rst.txt new file mode 100644 index 000000000..95332be0c --- /dev/null +++ b/latest/_sources/getting-started/installation.rst.txt @@ -0,0 +1,5 @@ +.. _label_installation: + +.. include:: ../../../README.rst + :start-after: marker-installation + :end-before: marker-issues diff --git a/latest/_sources/getting-started/override.rst.txt b/latest/_sources/getting-started/override.rst.txt new file mode 100644 index 000000000..57aed1991 --- /dev/null +++ b/latest/_sources/getting-started/override.rst.txt @@ -0,0 +1,80 @@ +Override Architecture's Default Parameters +========================================== + +In our initial tutorial, we used default parameters to train a model employing the +SOAP-BPNN architecture, as shown in the following config: + +.. literalinclude:: ../../static/qm9/options.yaml + :language: yaml + +While default parameters often serve as a good starting point, depending on your +training target and dataset, it might be necessary to adjust the architecture's +parameters. + +First, familiarize yourself with the specific parameters of the architecture you intend +to use. We provide a list of all architectures and their parameters in the +:ref:`available-architectures` section. For example, the parameters of the SOAP-BPNN +models are detailed at :ref:`architecture-soap-bpnn`. + +Modifying Parameters (yaml) +--------------------------- + +As an example, let's increase the number of epochs (``num_epochs``) and the ``cutoff`` +radius of the SOAP descriptor. To do this, create a new section in the ``options.yaml`` +named ``architecture``. Within this section, you can override the architecture's +hyperparameters. The adjustments for ``num_epochs`` and ``cutoff`` look like this: + +.. code-block:: yaml + + defaults: + - architecture: soap_bpnn + - _self_ + + architecture: + model: + soap: + cutoff: 7.0 + training: + num_epochs: 200 + + training_set: + structures: "qm9_reduced_100.xyz" + targets: + energy: + key: "U0" + + test_set: 0.1 + validation_set: 0.1 + +Modifying Parameters (Command Line Overrides) +--------------------------------------------- + +For quick adjustments, command-line overrides are also an option. The changes above can +be achieved by: + +.. code-block:: bash + + metatensor-models train options.yaml \ + -y architecture.model.soap.cutoff=7.0 architecture.training.num_epochs=200 + +Here, the ``-y`` flag is used to parse the override flags. More details on override +syntax are available at https://hydra.cc/docs/advanced/override_grammar/basic/. + +.. note:: + + For your reference and reproducibility purposes `metatensor-models` always writes the + fully expanded options to the ``.hydra`` subdirectory inside the ``output`` + directory of your current training run. + + +Understanding the Defaults Section +---------------------------------- + +You may have noticed the ``defaults`` section at the beginning of each file. This list +dictates which defaults should be loaded and how to compose the final config object and +is conventionally the first item in the config. + +Append ``_self_`` to the end of the list to have your primary config override values +from the Defaults List. If you do not add a ``_self_`` entry still your primary config +Overrides values from the Defaults List, but Hydra will throw a warning. For more +background, visit https://hydra.cc/docs/tutorials/basic/your_first_app/defaults/. diff --git a/latest/_sources/getting-started/usage.rst.txt b/latest/_sources/getting-started/usage.rst.txt new file mode 100644 index 000000000..6d17b8494 --- /dev/null +++ b/latest/_sources/getting-started/usage.rst.txt @@ -0,0 +1,90 @@ +.. _label_basic_usage: + +Basic Usage +=========== + +`metatensor-models` is designed for an direct usage from the the command line (cli). The +general help of `metatensor-models` can be accessed using + +.. code-block:: bash + + metatensor-models --help + +We now demonstrate how to `train` and `evaluate` a model from the command line. For this +example we use the :ref:`architecture-soap-bpnn` architecture and a subset of the `QM9 +dataset `_. You can obtain the reduced dataset +from our :download:`website <../../static/qm9/qm9_reduced_100.xyz>`. + +Training +######## + +To train models, `metatensor-models` uses the hydra framework. Hydra is a framework +developed by Facebook AI for elegantly configuring complex applications. It's primarily +used for managing command-line arguments in Python applications, allowing for a +structured and dynamic approach to configuration. It allows to dynamical composition and +override of config files and the command line and has powerful tools to create multiple +training runs with a single command. We will not explain here how to use hydra in +detail, as we only use a few functions ins this example but rather refer to their good +package documentation. + +The sub-command to start a model training is + +.. code-block:: bash + + metatensor-models train + +To train a model you have to define your options. This includes the specific +architecture you want to use and the data including the training structures and target +values + +The default model and training hyperparameter for each model are listed in their +corresponding documentation page. We will use these minimal options to run an example +training using the default hyperparameters of an SOAP BPNN model + +.. literalinclude:: ../../static/qm9/options.yaml + :language: yaml + +For each training run a new output directory in the format +``output/YYYY-MM-DD/HH-MM-SS`` based on the current date and time is created. By +default, this output directory is used to store Hydra's output for the run +(configuration, Logs etc). You can `override +`_ this +behavior in the options file. To start the training create an ``options.yaml`` file in +the current directory and type + +.. literalinclude:: ../../../examples/basic_usage/usage.sh + :language: bash + :lines: 3-8 + + +Evaluation +########## + +The sub-command to evaluate an already trained model is + +.. code-block:: bash + + metatensor-models eval + +.. literalinclude:: ../../../examples/basic_usage/usage.sh + :language: bash + :lines: 9-25 + + +Exporting +######### + +Exporting a model is very useful if you want to use it in other frameworks, +especially in molecular dynamics simulations. +The sub-command to export an already trained model is + +.. code-block:: bash + + metatensor-models export + +.. literalinclude:: ../../../examples/basic_usage/usage.sh + :language: bash + :lines: 25- + +In the next tutorials we show how adjust the dataset section of ``options.yaml`` file +to use it for your own datasets. diff --git a/latest/_sources/index.rst.txt b/latest/_sources/index.rst.txt new file mode 100644 index 000000000..0ac728b4c --- /dev/null +++ b/latest/_sources/index.rst.txt @@ -0,0 +1,17 @@ +Welcome to metatensor-models's documentation! +============================================= + +This is a collection of atomistic models interfaced with ``metatensor``. + +.. include:: ../../README.rst + :start-after: marker-architectures + :end-before: marker-documentation + +.. toctree:: + :maxdepth: 1 + :hidden: + + getting-started/index + tutorials/index + architectures/index + dev-docs/index diff --git a/latest/_sources/sg_execution_times.rst.txt b/latest/_sources/sg_execution_times.rst.txt new file mode 100644 index 000000000..d47da8154 --- /dev/null +++ b/latest/_sources/sg_execution_times.rst.txt @@ -0,0 +1,37 @@ + +:orphan: + +.. _sphx_glr_sg_execution_times: + + +Computation times +================= +**00:14.450** total execution time for 1 file **from all galleries**: + +.. container:: + + .. raw:: html + + + + + + + + .. list-table:: + :header-rows: 1 + :class: table table-striped sg-datatable + + * - Example + - Time + - Mem (MB) + * - :ref:`sphx_glr_examples_ase_run_ase.py` (``../../examples/ase/run_ase.py``) + - 00:14.450 + - 0.0 diff --git a/latest/_sources/tutorials/index.rst.txt b/latest/_sources/tutorials/index.rst.txt new file mode 100644 index 000000000..83cd04760 --- /dev/null +++ b/latest/_sources/tutorials/index.rst.txt @@ -0,0 +1,10 @@ +Tutorials +========= + +This sections includes some more advanced tutorials on the usage of the +``metatensor-models`` package. + +.. toctree:: + :maxdepth: 1 + + ../examples/ase/run_ase diff --git a/latest/_static/basic.css b/latest/_static/basic.css new file mode 100644 index 000000000..30fee9d0f --- /dev/null +++ b/latest/_static/basic.css @@ -0,0 +1,925 @@ +/* + * basic.css + * ~~~~~~~~~ + * + * Sphinx stylesheet -- basic theme. + * + * :copyright: Copyright 2007-2023 by the Sphinx team, see AUTHORS. + * :license: BSD, see LICENSE for details. + * + */ + +/* -- main layout 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td.linenos { + padding-right: 0.5em; +} + +table.highlighttable td.code { + flex: 1; + overflow: hidden; +} + +.highlight .hll { + display: block; +} + +div.highlight pre, +table.highlighttable pre { + margin: 0; +} + +div.code-block-caption + div { + margin-top: 0; +} + +div.code-block-caption { + margin-top: 1em; + padding: 2px 5px; + font-size: small; +} + +div.code-block-caption code { + background-color: transparent; +} + +table.highlighttable td.linenos, +span.linenos, +div.highlight span.gp { /* gp: Generic.Prompt */ + user-select: none; + -webkit-user-select: text; /* Safari fallback only */ + -webkit-user-select: none; /* Chrome/Safari */ + -moz-user-select: none; /* Firefox */ + -ms-user-select: none; /* IE10+ */ +} + +div.code-block-caption span.caption-number { + padding: 0.1em 0.3em; + font-style: italic; +} + +div.code-block-caption span.caption-text { +} + +div.literal-block-wrapper { + margin: 1em 0; +} + +code.xref, a code { + background-color: transparent; + 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translation tuple exists + } + }, + + ngettext: (singular, plural, n) => { + const translated = Documentation.TRANSLATIONS[singular]; + if (typeof translated !== "undefined") + return translated[Documentation.PLURAL_EXPR(n)]; + return n === 1 ? singular : plural; + }, + + addTranslations: (catalog) => { + Object.assign(Documentation.TRANSLATIONS, catalog.messages); + Documentation.PLURAL_EXPR = new Function( + "n", + `return (${catalog.plural_expr})` + ); + Documentation.LOCALE = catalog.locale; + }, + + /** + * helper function to focus on search bar + */ + focusSearchBar: () => { + document.querySelectorAll("input[name=q]")[0]?.focus(); + }, + + /** + * Initialise the domain index toggle buttons + */ + initDomainIndexTable: () => { + const toggler = (el) => { + const idNumber = el.id.substr(7); + const toggledRows = document.querySelectorAll(`tr.cg-${idNumber}`); + if (el.src.substr(-9) === "minus.png") { + el.src = `${el.src.substr(0, el.src.length - 9)}plus.png`; + 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"into", "is", "it", "near", "no", "not", "of", "on", "or", "such", "that", "the", "their", "then", "there", "these", "they", "this", "to", "was", "will", "with"]; + + +/* Non-minified version is copied as a separate JS file, is available */ + +/** + * Porter Stemmer + */ +var Stemmer = function() { + + var step2list = { + ational: 'ate', + tional: 'tion', + enci: 'ence', + anci: 'ance', + izer: 'ize', + bli: 'ble', + alli: 'al', + entli: 'ent', + eli: 'e', + ousli: 'ous', + ization: 'ize', + ation: 'ate', + ator: 'ate', + alism: 'al', + iveness: 'ive', + fulness: 'ful', + ousness: 'ous', + aliti: 'al', + iviti: 'ive', + biliti: 'ble', + logi: 'log' + }; + + var step3list = { + icate: 'ic', + ative: '', + alize: 'al', + iciti: 'ic', + ical: 'ic', + ful: '', + ness: '' + }; + + var c = "[^aeiou]"; // consonant + var v = "[aeiouy]"; // vowel + var C = c + "[^aeiouy]*"; // consonant sequence + var V = v + "[aeiou]*"; // vowel sequence + + var mgr0 = "^(" + C + ")?" + V + C; // [C]VC... is m>0 + var meq1 = "^(" + C + ")?" + V + C + "(" + V + ")?$"; // [C]VC[V] is m=1 + var mgr1 = "^(" + C + ")?" + V + C + V + C; // [C]VCVC... is m>1 + var s_v = "^(" + C + ")?" + v; // vowel in stem + + this.stemWord = function (w) { + var stem; + var suffix; + var firstch; + var origword = w; + + if (w.length < 3) + return w; + + var re; + var re2; + var re3; + var re4; + + firstch = w.substr(0,1); + if (firstch == "y") + w = firstch.toUpperCase() + w.substr(1); + + // Step 1a + re = /^(.+?)(ss|i)es$/; + re2 = /^(.+?)([^s])s$/; + + if (re.test(w)) + w = w.replace(re,"$1$2"); + else if (re2.test(w)) + w = w.replace(re2,"$1$2"); + + // Step 1b + re = /^(.+?)eed$/; + re2 = /^(.+?)(ed|ing)$/; + if (re.test(w)) { + var fp = re.exec(w); + re = new RegExp(mgr0); + if (re.test(fp[1])) { + re = /.$/; + w = w.replace(re,""); + } + } + else if (re2.test(w)) { + var fp = re2.exec(w); + stem = fp[1]; + re2 = new RegExp(s_v); + if (re2.test(stem)) { + w = stem; + re2 = /(at|bl|iz)$/; + re3 = new RegExp("([^aeiouylsz])\\1$"); + re4 = new RegExp("^" + C + v + "[^aeiouwxy]$"); + if (re2.test(w)) + w = w + "e"; + else if (re3.test(w)) { + re = /.$/; + w = w.replace(re,""); + } + else if (re4.test(w)) + w = w + "e"; + } + } + + // Step 1c + re = /^(.+?)y$/; + if (re.test(w)) { + var fp = re.exec(w); + stem = fp[1]; + re = new RegExp(s_v); + if (re.test(stem)) + w = stem + "i"; + } + + // Step 2 + re = /^(.+?)(ational|tional|enci|anci|izer|bli|alli|entli|eli|ousli|ization|ation|ator|alism|iveness|fulness|ousness|aliti|iviti|biliti|logi)$/; + if (re.test(w)) { + var fp = re.exec(w); + stem = fp[1]; + suffix = fp[2]; + re = new RegExp(mgr0); + if (re.test(stem)) + w = stem + step2list[suffix]; + } + + // Step 3 + re = /^(.+?)(icate|ative|alize|iciti|ical|ful|ness)$/; + if (re.test(w)) { + var fp = re.exec(w); + stem = fp[1]; + suffix = fp[2]; + re = new RegExp(mgr0); + if (re.test(stem)) + w = stem + step3list[suffix]; + } + + // Step 4 + re = /^(.+?)(al|ance|ence|er|ic|able|ible|ant|ement|ment|ent|ou|ism|ate|iti|ous|ive|ize)$/; + re2 = /^(.+?)(s|t)(ion)$/; + if (re.test(w)) { + var fp = re.exec(w); + stem = fp[1]; + re = new RegExp(mgr1); + if (re.test(stem)) + w = stem; + } + else if (re2.test(w)) { + var fp = re2.exec(w); + stem = fp[1] + fp[2]; + re2 = new RegExp(mgr1); + if (re2.test(stem)) + w = stem; + } + + // Step 5 + re = /^(.+?)e$/; + if (re.test(w)) { + var fp = re.exec(w); + stem = fp[1]; + re = new RegExp(mgr1); + re2 = new RegExp(meq1); + re3 = new RegExp("^" + C + v + "[^aeiouwxy]$"); + if (re.test(stem) || (re2.test(stem) && !(re3.test(stem)))) + w = stem; + } + re = /ll$/; + re2 = new RegExp(mgr1); + if (re.test(w) && re2.test(w)) { + re = /.$/; + w = w.replace(re,""); + } + + // and turn initial Y back to y + if (firstch == "y") + w = firstch.toLowerCase() + w.substr(1); + return w; + } +} + diff --git a/latest/_static/minus.png b/latest/_static/minus.png new file mode 100644 index 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-0.54817239 1.91268414 0.90208039 +H -0.99752525 -0.37310578 0.00977297 +H 1.75070021 -0.15586784 -1.33269631 +H 0.73446691 -1.60328288 -1.29939696 +H 0.19367011 -0.16085589 -2.17195508 +H 0.23611990 -0.18382017 2.17005260 +H 0.75964083 -1.61713153 1.27226101 +H 1.77635866 -0.16985318 1.30053019 +12 +Properties=species:S:1:pos:R:3 A=8.67553 B=8.00568 C=4.75542 mu=1.4259 alpha=38.58 epsHOMO=-0.2612 epsLUMO=0.074 epsgap=0.3351 =318.3721 zpve=0.107673 U0=-194.267232 U=-194.261748 H=-194.260804 G=-194.294663 Cv=19.052 pbc="F F F" +C -0.03315871 1.54782566 -0.00438815 +C -0.01108534 0.01859095 0.01676117 +C 0.70938384 -0.53596711 1.23978444 +O -1.33219841 -0.51712554 0.05236057 +H 0.98215692 1.95715900 -0.03182225 +H -0.56388100 1.92087623 -0.88845865 +H -0.54082548 1.93340945 0.88575489 +H 0.51042122 -0.33767241 -0.88819176 +H 0.22240492 -0.18785860 2.15650245 +H 0.68242024 -1.62887638 1.23305141 +H 1.75434301 -0.21246950 1.25524188 +H -1.81818681 -0.15577435 -0.69553962 +6 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zpve=0.015951 U0=-185.648533 U=-185.644825 H=-185.64388 G=-185.667652 Cv=10.398 pbc="F F F" +N 0.01745734 -1.16134217 -0.00415342 +C 0.00253212 -0.00344278 0.00179939 +C -0.01611419 1.37220987 0.00934873 +N -0.03264302 2.53008276 0.01609090 +6 +Properties=species:S:1:pos:R:3 A=68.5171 B=4.8345 C=4.51586 mu=2.7824 alpha=31.14 epsHOMO=-0.2777 epsLUMO=-0.0735 epsgap=0.2042 =268.3921 zpve=0.037208 U0=-190.624631 U=-190.620363 H=-190.619419 G=-190.650543 Cv=13.049 pbc="F F F" +O -0.06776120 -0.04233838 0.00282489 +C -0.00562945 1.16382879 0.00743862 +C 1.22985272 1.91339997 0.00028781 +C 2.23625322 2.57430970 -0.00529277 +H -0.91670701 1.79467546 0.01781352 +H 3.13429662 3.14370267 -0.01037656 +5 +Properties=species:S:1:pos:R:3 A=67.88408 B=5.00823 C=4.66413 mu=2.3112 alpha=26.25 epsHOMO=-0.3166 epsLUMO=-0.11 epsgap=0.2066 =251.0007 zpve=0.02654 U0=-206.721858 U=-206.717875 H=-206.716931 G=-206.747625 Cv=11.329 pbc="F F F" +O -0.04055978 -0.03799144 0.00266513 +C -0.01768870 1.16193251 0.00746008 +C 1.23315534 1.93381336 0.00043371 +N 2.19857378 2.57055097 -0.00483320 +H -0.92627534 1.78959196 0.01764859 +6 +Properties=species:S:1:pos:R:3 A=56.25048 B=4.77441 C=4.40088 mu=0.002 alpha=26.12 epsHOMO=-0.2668 epsLUMO=-0.1113 epsgap=0.1555 =266.8164 zpve=0.036943 U0=-227.798785 U=-227.79457 H=-227.793626 G=-227.825074 Cv=12.147 pbc="F F F" +O 0.00337122 -0.03146586 0.00157206 +C -0.01713174 1.17081409 0.00676444 +C 1.26555783 1.99719410 -0.00007703 +O 1.24507069 3.19946589 0.00681275 +H -0.94690483 1.77678142 0.01852668 +H 2.19534410 1.39121374 -0.01006739 +10 +Properties=species:S:1:pos:R:3 A=80.28766 B=3.3688 C=3.3688 mu=0 alpha=42.32 epsHOMO=-0.2412 epsLUMO=0.0684 epsgap=0.3096 =400.2236 zpve=0.083896 U0=-155.908941 U=-155.90318 H=-155.902236 G=-155.937641 Cv=17.447 pbc="F F F" +C -0.01787959 1.46676893 0.01011180 +C 0.00186644 0.01072913 0.00211109 +C 0.01819704 -1.19272861 -0.00450723 +C 0.03795170 -2.64876793 -0.01251193 +H 0.86460312 1.87589979 0.51479719 +H -0.03217624 1.87210581 -1.00791002 +H -0.90233115 1.85185524 0.53003953 +H -0.83477011 -3.06339007 0.50451436 +H 0.03276422 -3.04315564 -1.03491223 +H 0.93213486 -3.03931642 0.48626606 +10 +Properties=species:S:1:pos:R:3 A=27.39459 B=4.53005 C=4.08342 mu=0.7067 alpha=40.09 epsHOMO=-0.2592 epsLUMO=0.0566 epsgap=0.3157 =333.9589 zpve=0.084338 U0=-155.897345 U=-155.892291 H=-155.891347 G=-155.924226 Cv=17.13 pbc="F F F" +C -0.03095840 1.54775025 0.03167945 +C 0.01485375 0.00962471 -0.02082154 +C 0.69099073 -0.49954575 -1.20857624 +C 1.25222275 -0.89514467 -2.19527879 +H 0.97899300 1.96621609 0.03373834 +H -0.56082354 1.95002902 -0.83580745 +H -0.54576708 1.88225519 0.93709062 +H 0.51920135 -0.37425398 0.87496224 +H -1.00644802 -0.39030838 0.01340632 +H 1.74594541 -1.25604187 -3.06299415 +9 +Properties=species:S:1:pos:R:3 A=28.0016 B=4.67752 C=4.21765 mu=3.9233 alpha=35.38 epsHOMO=-0.3213 epsLUMO=0.034 epsgap=0.3553 =314.5335 zpve=0.07419 U0=-172.006141 U=-172.001467 H=-172.000523 G=-172.032826 Cv=14.988 pbc="F F F" +C -0.02522005 1.54773054 0.02133370 +C 0.01183939 0.00999278 -0.01556702 +C 0.68915114 -0.50836846 -1.20331488 +N 1.22565733 -0.90360846 -2.14737482 +H 0.98571620 1.96212990 0.02370153 +H -0.55522192 1.94599662 -0.84711771 +H -0.53962556 1.88294354 0.92536604 +H 0.52481910 -0.38226048 0.86933355 +H -1.00453542 -0.39832109 0.00530071 +8 +Properties=species:S:1:pos:R:3 A=32.19893 B=4.76299 C=4.30696 mu=4.4361 alpha=31.81 epsHOMO=-0.2683 epsLUMO=0.0173 epsgap=0.2855 =295.6635 zpve=0.063305 U0=-188.042067 U=-188.037478 H=-188.036534 G=-188.06863 Cv=14.488 pbc="F F F" +N -0.03608099 1.48762533 0.03678072 +C -0.01039471 0.02517605 -0.01506608 +C -1.37180956 -0.52108920 0.02739272 +N -2.44026695 -0.95956444 0.03370519 +H 0.91729752 1.83547547 0.05202682 +H -0.47162178 1.85677205 -0.80275569 +H 0.48946161 -0.40880401 -0.89715168 +H 0.52827150 -0.34533338 0.86469547 +8 +Properties=species:S:1:pos:R:3 A=35.11615 B=4.66117 C=4.22354 mu=1.7211 alpha=33.1 epsHOMO=-0.2595 epsLUMO=0.0277 epsgap=0.2872 =300.0993 zpve=0.060632 U0=-191.810916 U=-191.806025 H=-191.805081 G=-191.837634 Cv=15.855 pbc="F F F" +O -0.02013197 1.45738137 0.01010195 +C 0.00168478 0.03579980 0.00224736 +C -1.36366691 -0.47481101 0.01255056 +C -2.47902835 -0.91970202 0.02082451 +H 0.89446911 1.75736553 0.00327363 +H 0.51979028 -0.35175413 -0.88980302 +H 0.53670458 -0.36127661 0.88000894 +H -3.46773502 -1.30737009 0.02818120 +7 +Properties=species:S:1:pos:R:3 A=35.93172 B=4.83443 C=4.37827 mu=4.6788 alpha=28.56 epsHOMO=-0.3018 epsLUMO=0.0022 epsgap=0.3039 =280.6659 zpve=0.050262 U0=-207.916786 U=-207.912215 H=-207.911271 G=-207.943384 Cv=13.845 pbc="F F F" +O -0.03738221 1.44547841 0.01010769 +C 0.01292906 0.03441661 0.00209165 +C -1.35747452 -0.48874523 0.01239738 +N -2.42135277 -0.93685184 0.02016053 +H 0.86898057 1.76972949 0.00417577 +H 0.51692713 -0.36329790 -0.89215814 +H 0.53387616 -0.37278749 0.88223921 +10 +Properties=species:S:1:pos:R:3 A=26.14564 B=4.2893 C=4.12773 mu=2.6741 alpha=35.83 epsHOMO=-0.25 epsLUMO=-0.0205 epsgap=0.2295 =333.3276 zpve=0.084175 U0=-193.075202 U=-193.070116 H=-193.069171 G=-193.102798 Cv=15.954 pbc="F F F" +C 0.16879340 1.52513042 -0.15747056 +C -0.18737625 0.06194763 0.14679374 +C 0.50917645 -0.43996215 1.39125850 +O 1.18191079 -1.43565585 1.45816384 +H 1.23126511 1.63137254 -0.39632693 +H -0.40744668 1.89431681 -1.00969246 +H -0.04931034 2.17266260 0.69857432 +H -1.26905160 -0.01668067 0.32854433 +H 0.06279062 -0.60250479 -0.68474036 +H 0.35384841 0.20663370 2.28871052 +9 +Properties=species:S:1:pos:R:3 A=19.98749 B=6.11589 C=4.82584 mu=3.7071 alpha=32.78 epsHOMO=-0.2516 epsLUMO=0.0335 epsgap=0.2851 =279.7863 zpve=0.074166 U0=-209.144909 U=-209.139976 H=-209.139032 G=-209.172305 Cv=15.058 pbc="F F F" +C 0.01474916 1.47888256 -0.03509326 +N 0.18708077 0.03831317 -0.02906851 +C 0.45703661 -0.66858895 1.10069001 +O 0.58457996 -0.19876202 2.21119705 +H 0.76025289 1.96736104 -0.67198126 +H -0.98462423 1.75984483 -0.38485103 +H 0.14269849 1.82387718 0.99149397 +H 0.10386349 -0.46937726 -0.89461379 +H 0.55047568 -1.75253452 0.88868242 +8 +Properties=species:S:1:pos:R:3 A=48.62351 B=4.67298 C=4.38187 mu=3.92 alpha=29.47 epsHOMO=-0.2814 epsLUMO=0.0074 epsgap=0.2888 =293.917 zpve=0.061327 U0=-229.013797 U=-229.009003 H=-229.008059 G=-229.041086 Cv=13.885 pbc="F F F" +C 0.10653781 1.43512049 0.03336100 +O 0.42686564 0.04716929 0.09309945 +C 0.50714862 -0.63652665 -1.06318297 +O 0.76927014 -1.79955017 -1.11010475 +H 0.92349251 2.00385139 0.48465728 +H -0.03757815 1.76927183 -1.00057425 +H -0.81269569 1.60801916 0.59873287 +H 0.30458460 -0.00231902 -1.94965553 +8 +Properties=species:S:1:pos:R:3 A=36.49282 B=4.31175 C=4.04493 mu=1.7341 alpha=28.53 epsHOMO=-0.2537 epsLUMO=-0.0341 epsgap=0.2196 =303.8129 zpve=0.060508 U0=-228.992613 U=-228.987769 H=-228.986825 G=-229.019918 Cv=14.78 pbc="F F F" +O 0.19375856 1.37170995 0.31398297 +C 0.04992637 0.01405481 -0.04526239 +C -1.40888025 -0.39635680 -0.20601574 +O -1.77729462 -1.37233860 -0.80361689 +H -0.01723186 1.91269132 -0.45337758 +H 0.60440478 -0.26519766 -0.95205725 +H 0.46740406 -0.57521679 0.78176270 +H -2.11835055 0.30075962 0.29870515 +14 +Properties=species:S:1:pos:R:3 A=23.44662 B=3.60588 C=3.38683 mu=0 alpha=45.71 epsHOMO=-0.317 epsLUMO=0.0937 epsgap=0.4107 =426.2996 zpve=0.131708 U0=-158.340943 U=-158.33517 H=-158.334226 G=-158.36894 Cv=19.668 pbc="F F F" +C -0.03007624 1.55804912 0.02980774 +C 0.00707277 0.02834877 -0.00712529 +C 0.71320792 -0.52989340 -1.24765581 +C 0.75036895 -2.05959366 -1.28458957 +H 0.98195330 1.97845113 0.02800797 +H -0.55582433 1.96212343 -0.84270157 +H -0.54083762 1.92692755 0.92493697 +H 0.50928672 -0.34909049 0.89361319 +H -1.01733481 -0.36542299 0.03207393 +H 0.21098948 -0.15245770 -2.14839302 +H 1.73761331 -0.13611625 -1.28685672 +H 1.27616854 -2.46366410 -0.41210980 +H -0.26165699 -2.48000447 -1.28273552 +H 1.26108491 -2.42846444 -2.17974803 +12 +Properties=species:S:1:pos:R:3 A=26.59789 B=3.79186 C=3.53779 mu=1.3402 alpha=38.61 epsHOMO=-0.2619 epsLUMO=0.081 epsgap=0.3429 =382.8628 zpve=0.108241 U0=-194.261089 U=-194.255495 H=-194.254551 G=-194.28893 Cv=18.431 pbc="F F F" +C -0.00379012 1.52196790 0.01027996 +C -0.03589372 -0.00778254 0.00225671 +C -1.45219016 -0.56653711 0.01284386 +O -1.36799785 -1.98394604 0.00453606 +H 1.02477576 1.89411231 0.00239793 +H -0.51286674 1.93764614 -0.86653888 +H -0.49584080 1.92801344 0.90121721 +H 0.48140784 -0.39530552 -0.88316064 +H 0.49828589 -0.40486256 0.87330348 +H -1.98734220 -0.20399494 0.90666062 +H -2.00431485 -0.19459473 -0.86666460 +H -2.26171819 -2.33824298 0.01034748 +12 +Properties=species:S:1:pos:R:3 A=28.29567 B=4.14901 C=3.88349 mu=1.0363 alpha=39.34 epsHOMO=-0.2503 epsLUMO=0.0925 epsgap=0.3428 =368.9331 zpve=0.107895 U0=-194.254127 U=-194.248585 H=-194.247641 G=-194.281899 Cv=17.888 pbc="F F F" +C -0.00519551 1.50868224 0.03308760 +C 0.01316580 -0.01037819 0.01988643 +O 0.69758944 -0.46344140 1.16868979 +C 0.76688491 -1.86508183 1.24602669 +H 1.01445476 1.90423799 0.02996018 +H -0.52990866 1.89184059 -0.84726911 +H -0.51263765 1.87805843 0.92875424 +H -1.01599507 -0.40998729 0.00714282 +H 0.51093143 -0.38369435 -0.89219395 +H -0.23415841 -2.32451489 1.28977780 +H 1.30129276 -2.29853663 0.38486095 +H 1.30990287 -2.11811998 2.16013206 +10 +Properties=species:S:1:pos:R:3 A=14.79671 B=5.6956 C=4.58846 mu=0.0075 alpha=31.42 epsHOMO=-0.2594 epsLUMO=0.0584 epsgap=0.3179 =297.8398 zpve=0.085172 U0=-230.183076 U=-230.177723 H=-230.176779 G=-230.211195 Cv=16.837 pbc="F F F" +O -0.01418735 1.42642242 -0.05423651 +C -0.00391839 0.00717714 0.03496062 +C -1.42317019 -0.55560600 -0.01256639 +O -2.11229413 -0.10563875 -1.17228313 +H -0.18987882 1.64154705 -0.97555148 +H 0.59659504 -0.43315430 -0.77409095 +H 0.47311116 -0.24903733 0.98747216 +H -1.39494859 -1.64975279 -0.06283188 +H -1.96497417 -0.27216915 0.90131972 +H -2.35925991 0.80944396 -1.00614597 +12 +Properties=species:S:1:pos:R:3 A=15.61472 B=6.31363 C=5.54514 mu=0.1136 alpha=41.96 epsHOMO=-0.2727 epsLUMO=0.1012 epsgap=0.3738 =298.6061 zpve=0.109284 U0=-157.116735 U=-157.11209 H=-157.111146 G=-157.143262 Cv=16.49 pbc="F F F" +C -0.03602245 1.52092949 0.01569161 +C 0.01938487 0.01004403 0.04814953 +C 1.30891671 -0.71251995 -0.24920416 +C 0.75347423 -0.70267714 1.15564676 +H 0.90105691 1.95389291 0.38283338 +H -0.19640365 1.89437369 -1.00208569 +H -0.84685273 1.90588930 0.64451322 +H -0.88416809 -0.48001889 -0.30566335 +H 1.26900901 -1.63903068 -0.81150371 +H 2.19010738 -0.11131209 -0.44927513 +H 1.26248862 -0.09487455 1.89690028 +H 0.33540836 -1.62248918 1.54980695 +10 +Properties=species:S:1:pos:R:3 A=18.21931 B=6.63877 C=5.92459 mu=1.812 alpha=35.01 epsHOMO=-0.2633 epsLUMO=0.1052 epsgap=0.3685 =267.2979 zpve=0.085275 U0=-193.039603 U=-193.035186 H=-193.034242 G=-193.065979 Cv=14.764 pbc="F F F" +C -0.01646343 1.51830705 0.00771445 +C -0.02743227 0.01657694 -0.10889741 +C 0.77296553 -0.70131886 -1.10863115 +O 1.17212293 -0.66702969 0.26278829 +H 0.91865980 1.92914217 -0.38285880 +H -0.85158014 1.95456506 -0.55109460 +H -0.11487702 1.82596470 1.05397777 +H -0.93582598 -0.47350600 0.24682793 +H 0.44443922 -1.67201495 -1.47810622 +H 1.40538284 -0.13600339 -1.79271491 +11 +Properties=species:S:1:pos:R:3 A=16.58914 B=7.18798 C=6.11415 mu=1.1353 alpha=39.02 epsHOMO=-0.2304 epsLUMO=0.0968 epsgap=0.3271 =270.5508 zpve=0.097671 U0=-173.147782 U=-173.143343 H=-173.142399 G=-173.174073 Cv=15.298 pbc="F F F" +C -0.05275541 1.47419574 0.00999108 +N 0.01940516 0.02189947 0.06334866 +C 1.32511048 -0.56446850 -0.21420725 +C 0.78051759 -0.54057993 1.17242760 +H 0.86784202 1.97176076 0.36297285 +H -0.23845155 1.79095005 -1.02142866 +H -0.88683448 1.81938959 0.62950398 +H 1.31992909 -1.48186782 -0.79602038 +H 2.15202820 0.11020204 -0.43285248 +H 1.24563570 0.14996098 1.87499245 +H 0.37013358 -1.44020447 1.62233365 +10 +Properties=species:S:1:pos:R:3 A=16.79477 B=6.71015 C=5.86781 mu=1.3894 alpha=34.64 epsHOMO=-0.239 epsLUMO=0.0775 epsgap=0.3166 =263.966 zpve=0.085106 U0=-193.034988 U=-193.030356 H=-193.029411 G=-193.061689 Cv=15.679 pbc="F F F" +O 0.21577583 1.35386859 -0.10695107 +C 0.01628099 -0.02832718 -0.02915694 +C -0.39081465 -0.71497009 1.24315669 +C -1.35118138 -0.64280380 0.06273589 +H -0.43642338 1.79062849 0.45006761 +H 0.74981167 -0.52404050 -0.65624767 +H 0.05959375 -1.66840483 1.49729237 +H -0.61369353 -0.08848006 2.10170640 +H -2.19821932 0.03058430 0.15411451 +H -1.56395912 -1.54640426 -0.49826515 +12 +Properties=species:S:1:pos:R:3 A=10.66107 B=10.66107 C=6.30452 mu=0 alpha=41.83 epsHOMO=-0.2982 epsLUMO=0.0956 epsgap=0.3938 =268.4432 zpve=0.110511 U0=-157.115484 U=-157.111322 H=-157.110378 G=-157.141657 Cv=14.696 pbc="F F F" +C -0.02542957 1.54032578 -0.04215944 +C 1.52564399 1.50419989 0.04121276 +C 1.42146727 0.06146790 0.60844885 +C -0.02638833 -0.01070956 0.04935088 +H -0.46591372 1.99639894 0.84962894 +H -0.47900239 2.00028207 -0.92365389 +H 1.98248278 1.51375334 -0.95303183 +H 2.02191365 2.25986579 0.65522129 +H 2.14291679 -0.67956358 0.25531480 +H 1.43105853 0.05751479 1.70261879 +H -0.79053440 -0.48530296 0.66996573 +H -0.05233245 -0.47238446 -0.94236394 +10 +Properties=species:S:1:pos:R:3 A=12.06545 B=11.77731 C=6.71997 mu=1.7978 alpha=34.56 epsHOMO=-0.2424 epsLUMO=0.0859 epsgap=0.3283 =236.9759 zpve=0.086675 U0=-193.034094 U=-193.029968 H=-193.029024 G=-193.060777 Cv=12.915 pbc="F F F" +C -0.03489789 1.55259455 -0.08507691 +C 1.49349183 1.45459700 0.10114677 +O 1.42725884 0.02348990 0.27254886 +C -0.00634758 0.02236494 0.10944630 +H -0.56579210 2.11301721 0.68591527 +H -0.36628352 1.89393380 -1.06692327 +H 2.10031724 1.73525720 -0.76898349 +H 1.90023090 1.95506611 0.98896748 +H -0.51987849 -0.35595179 1.00235948 +H -0.31970062 -0.57567421 -0.75559275 +12 +Properties=species:S:1:pos:R:3 A=8.63483 B=4.11977 C=2.88825 mu=0.6875 alpha=45.37 epsHOMO=-0.2392 epsLUMO=0.0192 epsgap=0.2584 =452.5112 zpve=0.100501 U0=-248.375248 U=-248.368823 H=-248.367879 G=-248.405354 Cv=21.616 pbc="F F F" +C -0.10255370 1.49907127 -0.00133642 +C -0.00519774 -0.00343114 -0.02723470 +C -0.00688536 -0.76890740 1.26434744 +N 0.08186799 -0.69202791 -1.10087306 +O 0.07439067 0.13215394 -2.24195258 +H 0.78342093 1.94690862 -0.46354050 +H -0.96150430 1.83614082 -0.59021965 +H -0.19854173 1.87462989 1.01931607 +H -0.92620012 -0.57297946 1.82982479 +H 0.07256154 -1.84064782 1.07516863 +H 0.82937178 -0.45553340 1.90133089 +H 0.13975924 -0.51254299 -2.95389260 +10 +Properties=species:S:1:pos:R:3 A=9.17136 B=9.04195 C=4.5531 mu=1.8689 alpha=43.14 epsHOMO=-0.2029 epsLUMO=0.0499 epsgap=0.2528 =303.9808 zpve=0.082433 U0=-210.101789 U=-210.097816 H=-210.096872 G=-210.12818 Cv=14.821 pbc="F F F" +N -0.00829694 1.35362838 0.00995971 +C 1.28033254 1.82457421 -0.00022459 +C 2.12216639 0.73698898 -0.01445600 +C 1.30849904 -0.43109580 -0.01284154 +C -0.00342782 -0.01836884 0.00235736 +H -0.83243234 1.92772668 0.02122995 +H 1.48471820 2.88312630 0.00354313 +H 3.20066918 0.77343077 -0.02488416 +H 1.64810599 -1.45539683 -0.02180394 +H -0.92551647 -0.57697054 0.00839402 +9 +Properties=species:S:1:pos:R:3 A=9.77329 B=9.41192 C=4.7946 mu=3.6193 alpha=39.13 epsHOMO=-0.2253 epsLUMO=0.0332 epsgap=0.2585 =283.6817 zpve=0.071145 U0=-226.160842 U=-226.157088 H=-226.156144 G=-226.187104 Cv=13.371 pbc="F F F" +N -0.00996090 1.35636172 0.01000855 +C 1.29535422 1.79575578 -0.00047017 +C 2.05550519 0.65637438 -0.01422927 +N 1.25385745 -0.46275132 -0.01260894 +C 0.02301170 -0.00706382 0.00200146 +H -0.83195718 1.93618436 0.02132575 +H 1.54553961 2.84344998 0.00289054 +H 3.13177434 0.57569766 -0.02524155 +H -0.87667864 -0.60414531 0.00750794 +9 +Properties=species:S:1:pos:R:3 A=9.50228 B=9.29497 C=4.69874 mu=0.5571 alpha=39.2 epsHOMO=-0.2246 epsLUMO=0.0199 epsgap=0.2445 =289.005 zpve=0.069883 U0=-229.969129 U=-229.965414 H=-229.96447 G=-229.995393 Cv=13.358 pbc="F F F" +O -0.03255819 1.35065130 0.00967376 +C 1.25319237 1.79167710 -0.00030351 +C 2.11664681 0.74375623 -0.01441494 +C 1.30397796 -0.43852387 -0.01283316 +C 0.01629568 -0.00777185 0.00191294 +H 1.37951089 2.86161135 0.00427433 +H 3.19376406 0.79865501 -0.02458604 +H 1.63858893 -1.46383271 -0.02156949 +H -0.93736295 -0.50899925 0.00843891 +8 +Properties=species:S:1:pos:R:3 A=10.10926 B=9.69372 C=4.94857 mu=1.5081 alpha=35.17 epsHOMO=-0.2509 epsLUMO=0.001 epsgap=0.2519 =269.2444 zpve=0.058593 U0=-246.02915 U=-246.025614 H=-246.024669 G=-246.055309 Cv=12.04 pbc="F F F" +O -0.03808298 1.35643965 0.00975193 +C 1.26496982 1.76855319 -0.00061744 +C 2.04955750 0.66630033 -0.01406047 +N 1.24227075 -0.46732066 -0.01237541 +C 0.04019820 0.00561577 0.00183569 +H 1.43513907 2.83095265 0.00340823 +H 3.12532898 0.59783015 -0.02480757 +H -0.89387707 -0.53342154 0.00796935 +17 +Properties=species:S:1:pos:R:3 A=4.4178 B=4.41753 C=4.41717 mu=0.0003 alpha=56.01 epsHOMO=-0.3145 epsLUMO=0.0737 epsgap=0.3882 =486.2719 zpve=0.158836 U0=-197.632222 U=-197.625241 H=-197.624297 G=-197.661411 Cv=26.084 pbc="F F F" +C -0.01859029 1.53486266 0.01039904 +C 0.00210320 -0.00413672 0.00196980 +C 0.74643954 -0.51390760 1.24887638 +C -1.44190166 -0.53673615 0.01311457 +C 0.72234971 -0.50049606 -1.26445632 +H 0.99776928 1.94420529 0.00435474 +H -0.54181883 1.92841415 -0.86819911 +H -0.52758402 1.91888376 0.90148530 +H 0.25549576 -0.17602728 2.16833067 +H 0.77815389 -1.60892372 1.27088904 +H 1.77964786 -0.14975834 1.26944035 +H -1.99871895 -0.18888794 -0.86408066 +H -1.45956909 -1.63227235 0.00649916 +H -1.98088827 -0.19979639 0.90561580 +H 1.75482473 -0.13554018 -1.30118083 +H 0.75396989 -1.59524036 -1.29822280 +H 0.21358221 -0.15343900 -2.17067181 +15 +Properties=species:S:1:pos:R:3 A=4.69474 B=4.66938 C=4.47909 mu=1.384 alpha=49.04 epsHOMO=-0.2601 epsLUMO=0.0664 epsgap=0.3265 =449.0573 zpve=0.134977 U0=-233.560626 U=-233.553779 H=-233.552834 G=-233.589759 Cv=25.128 pbc="F F F" +C -0.00855999 1.54270147 0.00152717 +C 0.00506780 0.00702635 0.01856160 +C 0.76137731 -0.51839196 1.24766443 +C -1.42012774 -0.54933183 -0.02116008 +O 0.62590477 -0.48363745 -1.17657057 +H 1.01361406 1.94020776 0.00281128 +H -0.51459669 1.90702466 -0.89705781 +H -0.52214815 1.94882514 0.87918344 +H 0.28130613 -0.20165548 2.17943598 +H 0.79965506 -1.61131746 1.23022549 +H 1.79096916 -0.14072935 1.26083003 +H -1.93854829 -0.19910724 -0.91828281 +H -1.39937632 -1.64259062 -0.04563833 +H -1.98850725 -0.23059656 0.85726520 +H 1.53111188 -0.15488046 -1.19210222 +9 +Properties=species:S:1:pos:R:3 A=10.21876 B=4.04324 C=2.94978 mu=2.8579 alpha=42.02 epsHOMO=-0.2654 epsLUMO=-0.0575 epsgap=0.2079 =416.7799 zpve=0.065175 U0=-229.927277 U=-229.921622 H=-229.920677 G=-229.955843 Cv=18.723 pbc="F F F" +C -0.00693851 1.49559567 -0.01063358 +C -0.02986170 -0.01594623 0.06248673 +O -0.08815239 -0.63215062 1.10334812 +C 0.02336981 -0.70256747 -1.22062379 +C 0.06738132 -1.26058341 -2.28623129 +H 0.90429806 1.83281887 -0.51655384 +H -0.85338524 1.85556926 -0.60552819 +H -0.05237764 1.91099807 0.99695949 +H 0.10466868 -1.77036047 -3.21832617 +8 +Properties=species:S:1:pos:R:3 A=10.16063 B=4.15847 C=3.0056 mu=3.3351 alpha=37.08 epsHOMO=-0.3007 epsLUMO=-0.0889 epsgap=0.2118 =397.7757 zpve=0.05451 U0=-246.027383 U=-246.022024 H=-246.02108 G=-246.055769 Cv=16.963 pbc="F F F" +C -0.01171097 1.49973776 -0.01213268 +C -0.02919740 -0.00338745 0.07151218 +O -0.09164028 -0.64592927 1.08732241 +C 0.03831104 -0.69690258 -1.23748557 +N 0.09136286 -1.22982650 -2.26228068 +H 0.90093132 1.83370670 -0.51814928 +H -0.85663933 1.84864400 -0.61618135 +H -0.06416540 1.92131542 0.99203818 +8 +Properties=species:S:1:pos:R:3 A=10.68423 B=4.3198 C=3.07993 mu=5.1815 alpha=38.31 epsHOMO=-0.2739 epsLUMO=-0.0438 epsgap=0.2301 =384.5574 zpve=0.056619 U0=-242.19573 U=-242.190591 H=-242.189646 G=-242.223513 Cv=17.465 pbc="F F F" +N -0.05232108 1.34991769 0.15535538 +C 0.08549378 -0.01476951 0.02668890 +N 1.14555215 -0.71993906 -0.03966037 +C -1.19426556 -0.71152088 0.01802151 +N -2.22747610 -1.22790543 0.00132148 +H 0.75474469 1.91998737 -0.04411334 +H -0.94458527 1.76600473 -0.05932293 +H 1.98312429 -0.13415500 -0.02878551 +9 +Properties=species:S:1:pos:R:3 A=9.08854 B=4.42607 C=3.03169 mu=0.9461 alpha=36.51 epsHOMO=-0.2538 epsLUMO=-0.0964 epsgap=0.1574 =399.222 zpve=0.064992 U0=-267.10335 U=-267.097658 H=-267.096714 G=-267.132534 Cv=17.806 pbc="F F F" +C -0.43126066 1.30586664 -0.12758585 +C 0.25285715 -0.01026988 0.13138867 +O 0.69872099 -0.36890333 1.19604690 +C 0.38978943 -0.96773680 -1.06226208 +O -0.01611268 -0.71564293 -2.16583718 +H 0.10006565 1.85324490 -0.91332597 +H -1.44270433 1.13069361 -0.50923371 +H -0.46757554 1.89548158 0.78836479 +H 0.90329886 -1.91558845 -0.79531972 +9 +Properties=species:S:1:pos:R:3 A=10.08927 B=4.54115 C=3.13487 mu=2.7707 alpha=38.09 epsHOMO=-0.2561 epsLUMO=-0.064 epsgap=0.192 =384.4827 zpve=0.067668 U0=-263.278851 U=-263.273589 H=-263.272645 G=-263.306835 Cv=17.972 pbc="F F F" +N -0.16032929 1.08528962 -0.45398652 +C 0.18649127 -0.08762327 0.14758021 +N 1.28979627 -0.46427423 0.67927030 +C -0.94204384 -1.08440264 0.20423621 +O -2.01802205 -0.89007687 -0.30583149 +H 0.54574437 1.73837930 -0.74689246 +H -1.04684920 1.09570857 -0.93607796 +H 2.01738195 0.24991828 0.59881811 +H -0.67740148 -2.01003995 0.74746441 +13 +Properties=species:S:1:pos:R:3 A=7.92874 B=3.8272 C=2.82581 mu=0.6578 alpha=51.2 epsHOMO=-0.2589 epsLUMO=0.0571 epsgap=0.316 =481.9854 zpve=0.112471 U0=-195.186772 U=-195.180446 H=-195.179502 G=-195.215658 Cv=22.569 pbc="F F F" +C -0.01763434 1.54859468 -0.00253584 +C -0.01719180 0.00735789 0.03269604 +C 0.75818463 -0.52820155 1.25278862 +C -1.38213303 -0.51768438 0.00775516 +C -2.50796392 -0.94005629 0.00478552 +H 1.00944396 1.92639613 -0.02632830 +H -0.54514614 1.92217052 -0.88393459 +H -0.51243000 1.95339892 0.88560642 +H 0.49366179 -0.34904155 -0.87265890 +H 0.28968458 -0.19345372 2.18334679 +H 0.77833392 -1.62102506 1.25783727 +H 1.78952492 -0.16181727 1.23574954 +H -3.49998244 -1.31810165 -0.00723572 +12 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0.76268677 -0.47101822 1.19250856 +C -1.38541954 -0.52099256 -0.00194097 +N -2.45680847 -0.95636072 0.00694969 +H 1.02043523 1.90106589 0.00392365 +H -0.52873161 1.91193452 -0.88031480 +H -0.51849536 1.94150431 0.89013197 +H 0.50418828 -0.35805500 -0.86276072 +H 0.30070681 -0.18364934 2.05155305 +H 0.78148992 -1.48670299 1.20428183 +11 +Properties=species:S:1:pos:R:3 A=8.55919 B=3.89952 C=2.91869 mu=1.3582 alpha=44.03 epsHOMO=-0.2665 epsLUMO=0.0336 epsgap=0.3001 =444.6452 zpve=0.088908 U0=-231.108368 U=-231.102292 H=-231.101348 G=-231.137061 Cv=21.306 pbc="F F F" +C -0.00754278 1.55566144 0.08650633 +C 0.01207541 0.02096553 0.04935916 +O -1.29150251 -0.52785128 0.22126386 +C 0.65093362 -0.47718651 -1.17430507 +C 1.13902673 -0.86577343 -2.20205518 +H 1.00824243 1.95969458 0.04929733 +H -0.56272245 1.95192010 -0.76978085 +H -0.49328161 1.88929438 1.00704123 +H 0.57811967 -0.34464907 0.91458864 +H -1.78516532 -0.35903262 -0.58909400 +H 1.58078877 -1.22365060 -3.09919447 +10 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1.45933202 -0.03893859 +N -0.06411616 0.01422963 -0.12046901 +C -1.20595394 -0.68196796 0.16117120 +C -1.08982704 -2.19284899 0.02095775 +O -2.24482911 -0.14443077 0.49994418 +H 0.75053989 1.78372520 0.69715573 +H 0.25692001 1.90395263 -1.00876215 +H -0.97856026 1.81121438 0.27082194 +H 0.75820982 -0.49543660 -0.39464024 +H -0.09909703 -2.53543104 -0.28970003 +H -1.34097671 -2.65395851 0.97972885 +H -1.82903100 -2.53483935 -0.70813076 +11 +Properties=species:S:1:pos:R:3 A=10.44045 B=4.04692 C=2.98547 mu=3.5648 alpha=39.51 epsHOMO=-0.2436 epsLUMO=0.0599 epsgap=0.3034 =428.404 zpve=0.091713 U0=-264.504487 U=-264.498452 H=-264.497508 G=-264.533633 Cv=20.274 pbc="F F F" +C 0.00922630 1.45021814 -0.03194543 +N -0.01429488 -0.00054646 -0.01782667 +C -1.21576579 -0.67252403 0.04421896 +N -1.09733352 -2.04644898 -0.15997741 +O -2.28599299 -0.12893711 0.24196027 +H 0.89659038 1.81885022 0.49120949 +H 0.00233950 1.86388504 -1.04914155 +H -0.88562684 1.79943346 0.48353298 +H 0.75257305 -0.47506631 -0.46719265 +H -0.24882333 -2.48772194 0.16375654 +H -1.93419610 -2.53898393 0.11482880 +12 +Properties=species:S:1:pos:R:3 A=9.69683 B=4.1533 C=3.01703 mu=1.1876 alpha=43.57 epsHOMO=-0.2595 epsLUMO=0.0352 epsgap=0.2948 =443.1687 zpve=0.102062 U0=-248.416462 U=-248.410358 H=-248.409414 G=-248.445651 Cv=20.256 pbc="F F F" +C -0.09160695 1.37540046 -0.00729426 +O -0.06964534 -0.04831581 -0.11148812 +C 0.68114625 -0.56142673 -1.10732458 +C 0.60405298 -2.06701550 -1.08766892 +N 1.32645533 0.19266343 -1.89967731 +H 0.91463916 1.76843655 0.16257460 +H -0.48562826 1.82624615 -0.92235216 +H -0.73971430 1.60007423 0.84110605 +H -0.43430065 -2.39242162 -1.20325205 +H 1.20627110 -2.50049977 -1.88745640 +H 0.95651337 -2.44976670 -0.12501838 +H 1.83504115 -0.36104361 -2.58486055 +11 +Properties=species:S:1:pos:R:3 A=10.20392 B=4.16834 C=3.07281 mu=1.7569 alpha=39.33 epsHOMO=-0.2685 epsLUMO=0.0174 epsgap=0.2859 =427.6606 zpve=0.089436 U0=-268.32127 U=-268.315051 H=-268.314106 G=-268.351214 Cv=19.501 pbc="F F F" +C 0.07295254 1.38840919 0.06442046 +O 0.21049114 -0.03740028 0.04612736 +C 0.50102805 -0.57224288 -1.15975346 +C 0.62218715 -2.07378323 -1.06030684 +O 0.63922154 0.08224418 -2.16157325 +H 1.00029720 1.87062570 -0.25532064 +H -0.73338957 1.70782089 -0.60080454 +H -0.15751280 1.65154060 1.09692954 +H -0.31330001 -2.50202851 -0.68941906 +H 0.85646588 -2.48430275 -2.04157352 +H 1.40651685 -2.34055496 -0.34634301 +10 +Properties=species:S:1:pos:R:3 A=10.68182 B=4.39532 C=3.17969 mu=2.329 alpha=35.5 epsHOMO=-0.2669 epsLUMO=0.0575 epsgap=0.3244 =398.5908 zpve=0.079271 U0=-284.385189 U=-284.379361 H=-284.378417 G=-284.414085 Cv=19.084 pbc="F F F" +C -0.02645771 1.38305753 0.02085660 +O 0.04139566 -0.04439503 -0.00277452 +C 0.66775338 -0.56001625 -1.09000344 +N 0.72605063 -1.92219983 -0.98822954 +O 1.12952381 0.09648143 -1.99322180 +H 0.97529779 1.82044307 0.02387306 +H -0.57085698 1.76214621 -0.84790425 +H -0.55410722 1.63835731 0.94043594 +H 0.12662696 -2.38401590 -0.32566929 +H 0.97230070 -2.41798421 -1.82732573 +10 +Properties=species:S:1:pos:R:3 A=10.20696 B=3.93135 C=2.9219 mu=4.5676 alpha=35.87 epsHOMO=-0.246 epsLUMO=0.0273 epsgap=0.2733 =418.5967 zpve=0.078222 U0=-284.360325 U=-284.354148 H=-284.353204 G=-284.390143 Cv=20.089 pbc="F F F" +N -0.08115607 1.31807026 0.01276742 +C 0.05442259 -0.04477733 0.08155388 +O 1.12163074 -0.59783950 0.20940553 +C -1.28687786 -0.79011642 0.06178435 +O -1.04605114 -2.13954195 -0.23957158 +H 0.76623366 1.85991128 -0.04483425 +H -0.93021346 1.74567447 -0.31565615 +H -1.74559696 -0.65521334 1.05526700 +H -1.96026061 -0.31149222 -0.67026256 +H -1.85637296 -2.63017646 -0.07625478 +10 +Properties=species:S:1:pos:R:3 A=10.14389 B=4.0714 C=3.02223 mu=5.3004 alpha=35.19 epsHOMO=-0.2527 epsLUMO=0.0208 epsgap=0.2735 =408.0279 zpve=0.080317 U0=-284.372483 U=-284.367172 H=-284.366228 G=-284.40095 Cv=17.931 pbc="F F F" +N 0.01838100 0.93057357 0.04943058 +H -0.70674506 0.56116798 -0.55550134 +H 0.68248307 0.18430002 0.21487099 +H 0.21928084 2.79858558 -0.32670585 +C -0.54586914 1.44688585 1.30274586 +C -0.80466975 2.96030569 1.21052835 +O -0.21468822 3.53648884 0.15531687 +O -1.45295676 3.56338618 2.02143528 +H -1.47662579 0.96512183 1.62072169 +H 0.17781209 1.30324286 2.11157176 +13 +Properties=species:S:1:pos:R:3 A=6.6508 B=4.19317 C=3.39441 mu=2.2854 alpha=42.01 epsHOMO=-0.2597 epsLUMO=0.0631 epsgap=0.3228 =438.3028 zpve=0.11345 U0=-269.479234 U=-269.472993 H=-269.472049 G=-269.508213 Cv=22.072 pbc="F F F" +C -0.02775167 1.53421433 0.00651151 +C 0.08343246 0.01218277 0.05258986 +O 0.95856392 -0.48200710 -0.96694113 +C 0.69767574 -0.49516451 1.35948812 +O 2.02247062 -0.02842530 1.52222186 +H 0.94333763 1.98841434 0.21841589 +H -0.37320516 1.87354041 -0.97716908 +H -0.74773817 1.89256394 0.74926853 +H -0.91671848 -0.43697036 -0.06040528 +H 0.76726710 -0.01412177 -1.78502043 +H 0.11650002 -0.13351914 2.21392431 +H 0.65814685 -1.59563445 1.36274474 +H 2.46378566 -0.22762476 0.68698431 +17 +Properties=species:S:1:pos:R:3 A=7.26511 B=3.32874 C=2.54491 mu=0.0618 alpha=56.26 epsHOMO=-0.3085 epsLUMO=0.085 epsgap=0.3934 =565.8412 zpve=0.159632 U0=-197.629387 U=-197.622325 H=-197.621381 G=-197.659365 Cv=25.169 pbc="F F F" +C 0.05879035 1.56174169 -0.01945240 +C -0.01544024 0.03182306 0.00308332 +C -1.44103237 -0.54862028 0.05028629 +C -1.40777007 -2.07231030 -0.13012010 +C -2.18400529 -0.17659759 1.34114303 +H 1.09435638 1.90233607 -0.11900072 +H -0.50689566 1.97217319 -0.86388098 +H -0.34407951 2.00628082 0.89579522 +H 0.48926758 -0.36011214 -0.88953902 +H 0.55254938 -0.35139446 0.86269887 +H -2.00031575 -0.12153682 -0.79559684 +H -0.85501131 -2.55065810 0.68775438 +H -2.41787513 -2.49543628 -0.13720127 +H -0.91928762 -2.35363802 -1.06914014 +H -3.19100197 -0.60699559 1.35137051 +H -1.65197294 -0.56010584 2.22063481 +H -2.28793759 0.90575132 1.46079572 +15 +Properties=species:S:1:pos:R:3 A=8.11598 B=3.43678 C=2.66869 mu=1.3894 alpha=49.45 epsHOMO=-0.2617 epsLUMO=0.0733 epsgap=0.335 =521.8605 zpve=0.136091 U0=-233.555951 U=-233.549143 H=-233.548199 G=-233.585602 Cv=23.99 pbc="F F F" +C -0.03841227 1.55621396 0.00935837 +C 0.01907135 0.02716079 -0.02074203 +C 0.73141506 -0.52709328 -1.25454422 +C 0.83975868 -2.05206973 -1.22872655 +O -0.01226470 -0.08514394 -2.38973758 +H 0.96845664 1.98863424 0.03526234 +H -0.54377006 1.93824134 -0.88074407 +H -0.57652955 1.91383386 0.89256698 +H 0.53166867 -0.34991486 0.87240999 +H -0.99727186 -0.38638654 -0.00185289 +H 1.74909346 -0.09943025 -1.28826184 +H 1.34143968 -2.42487137 -2.12957624 +H 1.41822012 -2.39229108 -0.36340871 +H -0.15616765 -2.50443859 -1.18308875 +H 0.43090825 -0.40901616 -3.17979642 +15 +Properties=species:S:1:pos:R:3 A=7.55335 B=3.78323 C=2.80566 mu=1.0758 alpha=49.8 epsHOMO=-0.2476 epsLUMO=0.086 epsgap=0.3336 =507.9614 zpve=0.135681 U0=-233.545899 U=-233.539034 H=-233.53809 G=-233.57582 Cv=23.573 pbc="F F F" +C -0.00857605 1.38097833 0.09454670 +O -0.02255106 -0.00739461 -0.13062576 +C -1.30243341 -0.61997805 -0.02088309 +C -1.18687286 -1.97885751 -0.70303918 +C -1.75587824 -0.74662760 1.43714508 +H 1.00321550 1.73258087 -0.12443496 +H -0.71511468 1.90838275 -0.56674280 +H -0.24909065 1.64967237 1.13384681 +H -2.03737978 -0.00432241 -0.56884198 +H -0.44792779 -2.59945605 -0.18596870 +H -2.14751041 -2.50225525 -0.69102581 +H -0.86524212 -1.85860679 -1.74077836 +H -2.73321482 -1.23674908 1.49205117 +H -1.03621350 -1.34483828 2.00544671 +H -1.84898410 0.22935483 1.92198087 +15 +Properties=species:S:1:pos:R:3 A=6.14183 B=5.17679 C=3.79297 mu=0.1068 alpha=52.92 epsHOMO=-0.2633 epsLUMO=0.0893 epsgap=0.3526 =439.1643 zpve=0.137025 U0=-196.409349 U=-196.403398 H=-196.402453 G=-196.437676 Cv=22.258 pbc="F F F" +C -0.03913204 1.50456305 0.04978913 +C 0.00985856 -0.01113880 0.01248619 +C -1.24167981 -0.66663044 -0.53989979 +C 1.33803387 -0.66895748 -0.27400430 +C 0.75126442 -0.72221586 1.11862571 +H 0.88633040 1.92490040 0.45579358 +H -0.18183878 1.92045743 -0.95489291 +H 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0.31681915 +C -0.03914559 0.04913710 -0.01670558 +C -1.08749619 -1.04164446 -0.11488033 +C 0.09869688 -1.90754844 -0.58225894 +O 0.99647508 -0.76306629 -0.44028010 +H 0.88935980 1.66481350 0.24916893 +H -1.54324114 -1.32235812 0.83572172 +H -1.86910036 -0.85713839 -0.85325910 +H 0.39739753 -2.72227350 0.08158721 +H 0.06945080 -2.25418345 -1.61796084 +11 +Properties=species:S:1:pos:R:3 A=10.79571 B=4.78732 C=3.54292 mu=2.7119 alpha=42.77 epsHOMO=-0.2415 epsLUMO=-0.0194 epsgap=0.2222 =379.6371 zpve=0.090544 U0=-231.15578 U=-231.150804 H=-231.149859 G=-231.184401 Cv=17.076 pbc="F F F" +O -0.00101746 0.01846628 -0.20114742 +C -0.01405811 1.19658059 0.00205306 +C -1.13542911 2.22979148 0.21957980 +C -0.03500884 3.29097637 0.53052223 +C 1.08469664 2.25947795 0.18994331 +H -1.71642814 2.41772662 -0.68901078 +H -1.83392757 1.98415059 1.02444244 +H -0.05534741 4.17585264 -0.10670963 +H -0.02541477 3.61399048 1.57278917 +H 1.81074389 2.03288534 0.97578973 +H 1.63600801 2.46255380 -0.73376244 +10 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0.42603746 +H -1.62573755 2.51482212 -0.78401102 +H -1.90009213 1.99553386 0.90028663 +H 0.28368077 3.96172751 -0.03229287 +H 0.00782250 3.43942655 1.66162725 +10 +Properties=species:S:1:pos:R:3 A=11.54185 B=4.90368 C=3.63309 mu=2.5257 alpha=39.34 epsHOMO=-0.2437 epsLUMO=-0.0258 epsgap=0.2179 =359.152 zpve=0.07965 U0=-247.190194 U=-247.185543 H=-247.184599 G=-247.217688 Cv=16.083 pbc="F F F" +O 0.00053891 0.00665475 -0.09743049 +C -0.01371990 1.19213881 0.03139936 +C -1.10668681 2.26612284 0.17247913 +N -0.03543445 3.25123475 0.48533693 +C 1.05328615 2.29521506 0.14383904 +H -1.65047970 2.42796175 -0.76886054 +H -1.83606786 2.11370530 0.97567410 +H -0.05434600 4.07193609 -0.10727051 +H 1.80754206 2.16277968 0.92736250 +H 1.56737937 2.47130277 -0.81152688 +9 +Properties=species:S:1:pos:R:3 A=12.18264 B=4.94228 C=3.68162 mu=0.8477 alpha=35.94 epsHOMO=-0.2647 epsLUMO=-0.0352 epsgap=0.2295 =344.5473 zpve=0.066989 U0=-267.068488 U=-267.063976 H=-267.063032 G=-267.095887 Cv=15.115 pbc="F F F" +O -0.00031692 0.00676321 -0.17139774 +C -0.01417098 1.18672865 -0.00980279 +C -1.08283120 2.27653381 0.15574094 +O -0.03856115 3.26460423 0.27513986 +C 1.02857270 2.30515693 0.12774311 +H -1.72923855 2.43647507 -0.71671274 +H -1.70219898 2.19346725 1.05800754 +H 1.67366781 2.23923293 1.01324179 +H 1.64705068 2.48224548 -0.76148355 +15 +Properties=species:S:1:pos:R:3 A=9.63416 B=4.10254 C=3.28665 mu=0.095 alpha=52.94 epsHOMO=-0.2896 epsLUMO=0.0927 epsgap=0.3823 =455.0215 zpve=0.138424 U0=-196.407957 U=-196.40245 H=-196.401505 G=-196.436159 Cv=20.299 pbc="F F F" +C -0.47005934 1.44206547 -0.06684548 +C 0.14287306 0.05485144 0.03747984 +C 1.37254693 -0.30295273 -0.84679168 +C 1.95947994 -1.09364561 0.35326039 +C 0.99887433 -0.30768787 1.28563099 +H 0.29210839 2.21844829 0.06844100 +H -0.93614604 1.60094605 -1.04612799 +H -1.24148161 1.59707353 0.69627593 +H -0.63517341 -0.70560132 -0.10055095 +H 1.19338376 -0.84118177 -1.78129390 +H 1.96867777 0.58857708 -1.07004184 +H 1.69873597 -2.15500718 0.30521100 +H 3.03253510 -1.01077235 0.54148058 +H 1.48290386 0.58242428 1.70211026 +H 0.51304296 -0.84979686 2.10121062 +13 +Properties=species:S:1:pos:R:3 A=9.93129 B=4.56362 C=3.63704 mu=1.6826 alpha=45.72 epsHOMO=-0.241 epsLUMO=0.0915 epsgap=0.3325 =407.6909 zpve=0.11459 U0=-232.33123 U=-232.325877 H=-232.324933 G=-232.359589 Cv=18.582 pbc="F F F" +C -0.32308228 1.53751451 0.01947624 +C 0.11847214 0.08900172 -0.00523140 +C 0.87489284 -0.43763303 -1.24721738 +C 1.97841048 -0.80657483 -0.23740356 +O 1.27344926 -0.15419108 0.83794040 +H 0.49211985 2.19658795 -0.29527664 +H -1.17615835 1.68923490 -0.65134808 +H -0.62776963 1.82747912 1.03013205 +H -0.71410200 -0.56389187 0.29597305 +H 0.41033314 -1.26269706 -1.78910031 +H 1.15560811 0.34596269 -1.95459519 +H 2.09501012 -1.88349764 -0.05606083 +H 2.96970344 -0.36924147 -0.40408009 +13 +Properties=species:S:1:pos:R:3 A=10.13697 B=4.32512 C=3.50912 mu=1.8995 alpha=45.45 epsHOMO=-0.2419 epsLUMO=0.0814 epsgap=0.3233 =414.1575 zpve=0.114694 U0=-232.325947 U=-232.320548 H=-232.319604 G=-232.354576 Cv=18.443 pbc="F F F" +C -0.18371124 1.54668909 -0.01671129 +C 0.04513382 0.04386724 0.02270494 +C 1.20301104 -0.54034580 -0.81983464 +O 1.80061686 -1.15530615 0.33924991 +C 0.83391983 -0.54313754 1.21648003 +H 0.75102609 2.09256015 0.15344911 +H -0.58319248 1.86155707 -0.98694169 +H -0.89843724 1.85917126 0.75244153 +H -0.89506736 -0.48768372 -0.14843995 +H 0.93560472 -1.27857588 -1.58543917 +H 1.86392938 0.21379924 -1.27081649 +H 1.29414565 0.20948993 1.87273952 +H 0.31517042 -1.28326856 1.83756393 +13 +Properties=species:S:1:pos:R:3 A=10.09703 B=4.26865 C=3.40487 mu=1.4604 alpha=45.55 epsHOMO=-0.256 epsLUMO=0.0801 epsgap=0.3361 =413.9118 zpve=0.115063 U0=-232.333258 U=-232.328097 H=-232.327153 G=-232.361103 Cv=19.023 pbc="F F F" +O 0.54622847 1.03270424 -0.58398083 +C -0.00112269 -0.11036621 0.01898238 +C 0.13945950 -0.34310429 1.54777117 +C -1.26863784 -0.99876517 1.51632654 +C -1.53844651 -0.26418236 0.17423510 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B=4.37083 C=3.30265 mu=0.1023 alpha=52.92 epsHOMO=-0.2632 epsLUMO=0.094 epsgap=0.3573 =465.3301 zpve=0.137341 U0=-196.406419 U=-196.40034 H=-196.399396 G=-196.435152 Cv=22.005 pbc="F F F" +C -0.05189850 1.55217435 -0.10318438 +C 0.01226648 0.04690675 0.03747520 +C 1.30115692 -0.70661553 -0.19725724 +C 0.70431939 -0.64893239 1.19003562 +C 1.39750324 0.09481280 2.31078011 +H 0.87404209 2.03543171 0.22162228 +H -0.21641357 1.83695278 -1.14852958 +H -0.87157646 1.97673684 0.48797046 +H -0.88508206 -0.45596941 -0.31580786 +H 1.27663658 -1.64149022 -0.74697967 +H 2.19424067 -0.11404121 -0.37569359 +H 0.21672461 -1.56377934 1.51902400 +H 1.91317356 0.99051175 1.95271747 +H 0.68738009 0.40901468 3.08446972 +H 2.14934633 -0.54151807 2.79111543 +13 +Properties=species:S:1:pos:R:3 A=7.36997 B=4.78662 C=3.53123 mu=1.3092 alpha=45.84 epsHOMO=-0.2518 epsLUMO=0.0822 epsgap=0.334 =418.298 zpve=0.113827 U0=-232.32907 U=-232.323327 H=-232.322383 G=-232.357426 Cv=20.702 pbc="F F F" +C -0.07992786 1.55914739 -0.03875994 +C 0.00042206 0.05111569 0.04346551 +C 1.31748624 -0.66230034 -0.20269965 +C 0.71624326 -0.61854924 1.18128126 +O 1.28134126 0.21474798 2.15341739 +H 0.80207677 2.01979988 0.41147972 +H -0.15235410 1.89225261 -1.07968732 +H -0.95836082 1.93564781 0.49643179 +H -0.88615174 -0.46939753 -0.30918496 +H 1.32384464 -1.60086657 -0.74666557 +H 2.18619315 -0.03316813 -0.37068758 +H 0.28509951 -1.54025035 1.57291630 +H 2.12931661 -0.16234387 2.40895930 +14 +Properties=species:S:1:pos:R:3 A=7.53724 B=4.74514 C=3.54049 mu=1.2483 alpha=49.79 epsHOMO=-0.2199 epsLUMO=0.0931 epsgap=0.313 =432.5081 zpve=0.125556 U0=-212.438188 U=-212.432286 H=-212.431342 G=-212.466725 Cv=20.993 pbc="F F F" +C -0.17034561 1.55765735 -0.10065470 +C 0.01075256 0.05574638 -0.05225833 +C 0.71794239 -0.67802425 -1.14204150 +N 1.29811574 -0.59777508 0.19386866 +C 2.50047290 0.20256923 0.36428818 +H 0.60876703 2.05717913 -0.68119301 +H -1.13238698 1.79957181 -0.56489127 +H -0.17350949 1.98946323 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calculations\n */\n var getOffset = function (settings) {\n // if the offset is a function run it\n if (typeof settings.offset === \"function\") {\n return parseFloat(settings.offset());\n }\n\n // Otherwise, return it as-is\n return parseFloat(settings.offset);\n };\n\n /**\n * Get the document element's height\n * @private\n * @returns {Number}\n */\n var getDocumentHeight = function () {\n return Math.max(\n document.body.scrollHeight,\n document.documentElement.scrollHeight,\n document.body.offsetHeight,\n document.documentElement.offsetHeight,\n document.body.clientHeight,\n document.documentElement.clientHeight,\n );\n };\n\n /**\n * Determine if an element is in view\n * @param {Node} elem The element\n * @param {Object} settings The settings for this instantiation\n * @param {Boolean} bottom If true, check if element is above bottom of viewport instead\n * @return {Boolean} Returns true if element is in the viewport\n */\n var isInView = function (elem, settings, bottom) {\n var bounds = elem.getBoundingClientRect();\n var offset = getOffset(settings);\n if (bottom) {\n return (\n parseInt(bounds.bottom, 10) <\n (window.innerHeight || document.documentElement.clientHeight)\n );\n }\n return parseInt(bounds.top, 10) <= offset;\n };\n\n /**\n * Check if at the bottom of the viewport\n * @return {Boolean} If true, page is at the bottom of the viewport\n */\n var isAtBottom = function () {\n if (\n Math.ceil(window.innerHeight + window.pageYOffset) >=\n getDocumentHeight()\n )\n return true;\n return false;\n };\n\n /**\n * Check if the last item should be used (even if not at the top of the page)\n * @param {Object} item The last item\n * @param {Object} settings The settings for this instantiation\n * @return {Boolean} If true, use the last item\n */\n var useLastItem = function (item, settings) {\n if (isAtBottom() && isInView(item.content, settings, true)) return true;\n return false;\n };\n\n /**\n * Get the active content\n * @param {Array} contents The content areas\n * @param {Object} settings The settings for this instantiation\n * @return {Object} The content area and matching navigation link\n */\n var getActive = function (contents, settings) {\n var last = contents[contents.length - 1];\n if (useLastItem(last, settings)) return last;\n for (var i = contents.length - 1; i >= 0; i--) {\n if (isInView(contents[i].content, settings)) return contents[i];\n }\n };\n\n /**\n * Deactivate parent navs in a nested navigation\n * @param {Node} nav The starting navigation element\n * @param {Object} settings The settings for this instantiation\n */\n var deactivateNested = function (nav, settings) {\n // If nesting isn't activated, bail\n if (!settings.nested || !nav.parentNode) return;\n\n // Get the parent navigation\n var li = nav.parentNode.closest(\"li\");\n if (!li) return;\n\n // Remove the active class\n li.classList.remove(settings.nestedClass);\n\n // Apply recursively to any parent navigation elements\n deactivateNested(li, settings);\n };\n\n /**\n * Deactivate a nav and content area\n * @param {Object} items The nav item and content to deactivate\n * @param {Object} settings The settings for this instantiation\n */\n var deactivate = function (items, settings) {\n // Make sure there are items to deactivate\n if (!items) return;\n\n // Get the parent list item\n var li = items.nav.closest(\"li\");\n if (!li) return;\n\n // Remove the active class from the nav and content\n li.classList.remove(settings.navClass);\n items.content.classList.remove(settings.contentClass);\n\n // Deactivate any parent navs in a nested navigation\n deactivateNested(li, settings);\n\n // Emit a custom event\n emitEvent(\"gumshoeDeactivate\", li, {\n link: items.nav,\n content: items.content,\n settings: settings,\n });\n };\n\n /**\n * Activate parent navs in a nested navigation\n * @param {Node} nav The starting navigation element\n * @param {Object} settings The settings for this instantiation\n */\n var activateNested = function (nav, settings) {\n // If nesting isn't activated, bail\n if (!settings.nested) return;\n\n // Get the parent navigation\n var li = nav.parentNode.closest(\"li\");\n if (!li) return;\n\n // Add the active class\n li.classList.add(settings.nestedClass);\n\n // Apply recursively to any parent navigation elements\n activateNested(li, settings);\n };\n\n /**\n * Activate a nav and content area\n * @param {Object} items The nav item and content to activate\n * @param {Object} settings The settings for this instantiation\n */\n var activate = function (items, settings) {\n // Make sure there are items to activate\n if (!items) return;\n\n // Get the parent list item\n var li = items.nav.closest(\"li\");\n if (!li) return;\n\n // Add the active class to the nav and content\n li.classList.add(settings.navClass);\n items.content.classList.add(settings.contentClass);\n\n // Activate any parent navs in a nested navigation\n activateNested(li, settings);\n\n // Emit a custom event\n emitEvent(\"gumshoeActivate\", li, {\n link: items.nav,\n content: items.content,\n settings: settings,\n });\n };\n\n /**\n * Create the Constructor object\n * @param {String} selector The selector to use for navigation items\n * @param {Object} options User options and settings\n */\n var Constructor = function (selector, options) {\n //\n // Variables\n //\n\n var publicAPIs = {};\n var navItems, contents, current, timeout, settings;\n\n //\n // Methods\n //\n\n /**\n * Set variables from DOM elements\n */\n publicAPIs.setup = function () {\n // Get all nav items\n navItems = document.querySelectorAll(selector);\n\n // Create contents array\n contents = [];\n\n // Loop through each item, get it's matching content, and push to the array\n Array.prototype.forEach.call(navItems, function (item) {\n // Get the content for the nav item\n var content = document.getElementById(\n decodeURIComponent(item.hash.substr(1)),\n );\n if (!content) return;\n\n // Push to the contents array\n 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window.cancelAnimationFrame(timeout);\n }\n\n // Setup debounce callback\n timeout = window.requestAnimationFrame(publicAPIs.detect);\n };\n\n /**\n * Update content sorting on resize\n * Debounced for performance\n */\n var resizeHandler = function (event) {\n // If there's a timer, cancel it\n if (timeout) {\n window.cancelAnimationFrame(timeout);\n }\n\n // Setup debounce callback\n timeout = window.requestAnimationFrame(function () {\n sortContents(contents);\n publicAPIs.detect();\n });\n };\n\n /**\n * Destroy the current instantiation\n */\n publicAPIs.destroy = function () {\n // Undo DOM changes\n if (current) {\n deactivate(current, settings);\n }\n\n // Remove event listeners\n window.removeEventListener(\"scroll\", scrollHandler, false);\n if (settings.reflow) {\n window.removeEventListener(\"resize\", resizeHandler, false);\n }\n\n // Reset variables\n contents = null;\n navItems = null;\n current = null;\n timeout = null;\n settings = null;\n };\n\n /**\n * Initialize the current instantiation\n */\n var init = function () {\n // Merge user options into defaults\n settings = extend(defaults, options || {});\n\n // Setup variables based on the current DOM\n publicAPIs.setup();\n\n // Find the currently active content\n publicAPIs.detect();\n\n // Setup event listeners\n window.addEventListener(\"scroll\", scrollHandler, false);\n if (settings.reflow) {\n window.addEventListener(\"resize\", resizeHandler, false);\n }\n };\n\n //\n // Initialize and return the public APIs\n //\n\n init();\n return publicAPIs;\n };\n\n //\n // Return the Constructor\n //\n\n return Constructor;\n },\n);\n","// The module cache\nvar __webpack_module_cache__ = {};\n\n// The require function\nfunction __webpack_require__(moduleId) {\n\t// Check if module is in cache\n\tvar cachedModule = __webpack_module_cache__[moduleId];\n\tif (cachedModule !== undefined) {\n\t\treturn cachedModule.exports;\n\t}\n\t// Create a new module (and put it into the cache)\n\tvar module = __webpack_module_cache__[moduleId] = {\n\t\t// no module.id needed\n\t\t// no module.loaded needed\n\t\texports: {}\n\t};\n\n\t// Execute the module function\n\t__webpack_modules__[moduleId].call(module.exports, module, module.exports, __webpack_require__);\n\n\t// Return the exports of the module\n\treturn module.exports;\n}\n\n","// getDefaultExport function for compatibility with non-harmony modules\n__webpack_require__.n = (module) => {\n\tvar getter = module && module.__esModule ?\n\t\t() => (module['default']) :\n\t\t() => (module);\n\t__webpack_require__.d(getter, { a: getter });\n\treturn getter;\n};","// define getter functions for harmony exports\n__webpack_require__.d = (exports, definition) => {\n\tfor(var key in definition) {\n\t\tif(__webpack_require__.o(definition, key) && !__webpack_require__.o(exports, key)) {\n\t\t\tObject.defineProperty(exports, key, { enumerable: true, get: definition[key] });\n\t\t}\n\t}\n};","__webpack_require__.g = (function() {\n\tif (typeof globalThis === 'object') return globalThis;\n\ttry {\n\t\treturn this || new Function('return this')();\n\t} catch (e) {\n\t\tif (typeof window === 'object') return window;\n\t}\n})();","__webpack_require__.o = (obj, prop) => (Object.prototype.hasOwnProperty.call(obj, prop))","import Gumshoe from \"./gumshoe-patched.js\";\n\n////////////////////////////////////////////////////////////////////////////////\n// Scroll Handling\n////////////////////////////////////////////////////////////////////////////////\nvar tocScroll = null;\nvar header = null;\nvar lastScrollTop = window.pageYOffset || document.documentElement.scrollTop;\nconst GO_TO_TOP_OFFSET = 64;\n\nfunction scrollHandlerForHeader() {\n if (Math.floor(header.getBoundingClientRect().top) == 0) {\n header.classList.add(\"scrolled\");\n } else {\n header.classList.remove(\"scrolled\");\n }\n}\n\nfunction scrollHandlerForBackToTop(positionY) {\n if (positionY < GO_TO_TOP_OFFSET) {\n 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\ No newline at end of file diff --git a/latest/_static/searchtools.js b/latest/_static/searchtools.js new file mode 100644 index 000000000..7918c3fab --- /dev/null +++ b/latest/_static/searchtools.js @@ -0,0 +1,574 @@ +/* + * searchtools.js + * ~~~~~~~~~~~~~~~~ + * + * Sphinx JavaScript utilities for the full-text search. + * + * :copyright: Copyright 2007-2023 by the Sphinx team, see AUTHORS. + * :license: BSD, see LICENSE for details. + * + */ +"use strict"; + +/** + * Simple result scoring code. + */ +if (typeof Scorer === "undefined") { + var Scorer = { + // Implement the following function to further tweak the score for each result + // The function takes a result array [docname, title, anchor, descr, score, filename] + // and returns the new score. + /* + score: result => { + const [docname, title, anchor, descr, score, filename] = result + return score + }, + */ + + // query matches the full name of an object + objNameMatch: 11, + // or matches in the last dotted part of the object name + objPartialMatch: 6, + // Additive scores depending on the priority of the object + objPrio: { + 0: 15, // used to be importantResults + 1: 5, // used to be objectResults + 2: -5, // used to be unimportantResults + }, + // Used when the priority is not in the mapping. + objPrioDefault: 0, + + // query found in title + title: 15, + partialTitle: 7, + // query found in terms + term: 5, + partialTerm: 2, + }; +} + +const _removeChildren = (element) => { + while (element && element.lastChild) element.removeChild(element.lastChild); +}; + +/** + * See https://developer.mozilla.org/en-US/docs/Web/JavaScript/Guide/Regular_Expressions#escaping + */ +const _escapeRegExp = (string) => + string.replace(/[.*+\-?^${}()|[\]\\]/g, "\\$&"); // $& means the whole matched string + +const _displayItem = (item, searchTerms, highlightTerms) => { + const docBuilder = DOCUMENTATION_OPTIONS.BUILDER; + const docFileSuffix = DOCUMENTATION_OPTIONS.FILE_SUFFIX; + const docLinkSuffix = DOCUMENTATION_OPTIONS.LINK_SUFFIX; + const showSearchSummary = DOCUMENTATION_OPTIONS.SHOW_SEARCH_SUMMARY; + const contentRoot = document.documentElement.dataset.content_root; + + const [docName, title, anchor, descr, score, _filename] = item; + + let listItem = document.createElement("li"); + let requestUrl; + let linkUrl; + if (docBuilder === "dirhtml") { + // dirhtml builder + let dirname = docName + "/"; + if (dirname.match(/\/index\/$/)) + dirname = dirname.substring(0, dirname.length - 6); + else if (dirname === "index/") dirname = ""; + requestUrl = contentRoot + dirname; + linkUrl = requestUrl; + } else { + // normal html builders + requestUrl = contentRoot + docName + docFileSuffix; + linkUrl = docName + docLinkSuffix; + } + let linkEl = listItem.appendChild(document.createElement("a")); + linkEl.href = linkUrl + anchor; + linkEl.dataset.score = score; + linkEl.innerHTML = title; + if (descr) { + listItem.appendChild(document.createElement("span")).innerHTML = + " (" + descr + ")"; + // highlight search terms in the description + if (SPHINX_HIGHLIGHT_ENABLED) // set in sphinx_highlight.js + highlightTerms.forEach((term) => _highlightText(listItem, term, "highlighted")); + } + else if (showSearchSummary) + fetch(requestUrl) + .then((responseData) => responseData.text()) + .then((data) => { + if (data) + listItem.appendChild( + Search.makeSearchSummary(data, searchTerms) + ); + // highlight search terms in the summary + if (SPHINX_HIGHLIGHT_ENABLED) // set in sphinx_highlight.js + highlightTerms.forEach((term) => _highlightText(listItem, term, "highlighted")); + }); + Search.output.appendChild(listItem); +}; +const _finishSearch = (resultCount) => { + Search.stopPulse(); + Search.title.innerText = _("Search Results"); + if (!resultCount) + Search.status.innerText = Documentation.gettext( + "Your search did not match any documents. Please make sure that all words are spelled correctly and that you've selected enough categories." + ); + else + Search.status.innerText = _( + `Search finished, found ${resultCount} page(s) matching the search query.` + ); +}; +const _displayNextItem = ( + results, + resultCount, + searchTerms, + highlightTerms, +) => { + // results left, load the summary and display it + // this is intended to be dynamic (don't sub resultsCount) + if (results.length) { + _displayItem(results.pop(), searchTerms, highlightTerms); + setTimeout( + () => _displayNextItem(results, resultCount, searchTerms, highlightTerms), + 5 + ); + } + // search finished, update title and status message + else _finishSearch(resultCount); +}; + +/** + * Default splitQuery function. Can be overridden in ``sphinx.search`` with a + * custom function per language. + * + * The regular expression works by splitting the string on consecutive characters + * that are not Unicode letters, numbers, underscores, or emoji characters. + * This is the same as ``\W+`` in Python, preserving the surrogate pair area. + */ +if (typeof splitQuery === "undefined") { + var splitQuery = (query) => query + .split(/[^\p{Letter}\p{Number}_\p{Emoji_Presentation}]+/gu) + .filter(term => term) // remove remaining empty strings +} + +/** + * Search Module + */ +const Search = { + _index: null, + _queued_query: null, + _pulse_status: -1, + + htmlToText: (htmlString) => { + const htmlElement = new DOMParser().parseFromString(htmlString, 'text/html'); + htmlElement.querySelectorAll(".headerlink").forEach((el) => { el.remove() }); + const docContent = htmlElement.querySelector('[role="main"]'); + if (docContent !== undefined) return docContent.textContent; + console.warn( + "Content block not found. Sphinx search tries to obtain it via '[role=main]'. Could you check your theme or template." + ); + return ""; + }, + + init: () => { + const query = new URLSearchParams(window.location.search).get("q"); + document + .querySelectorAll('input[name="q"]') + .forEach((el) => (el.value = query)); + if (query) Search.performSearch(query); + }, + + loadIndex: (url) => + (document.body.appendChild(document.createElement("script")).src = url), + + setIndex: (index) => { + Search._index = index; + if (Search._queued_query !== null) { + const query = Search._queued_query; + Search._queued_query = null; + Search.query(query); + } + }, + + hasIndex: () => Search._index !== null, + + deferQuery: (query) => (Search._queued_query = query), + + stopPulse: () => (Search._pulse_status = -1), + + startPulse: () => { + if (Search._pulse_status >= 0) return; + + const pulse = () => { + Search._pulse_status = (Search._pulse_status + 1) % 4; + Search.dots.innerText = ".".repeat(Search._pulse_status); + if (Search._pulse_status >= 0) window.setTimeout(pulse, 500); + }; + pulse(); + }, + + /** + * perform a search for something (or wait until index is loaded) + */ + performSearch: (query) => { + // create the required interface elements + const searchText = document.createElement("h2"); + searchText.textContent = _("Searching"); + const searchSummary = document.createElement("p"); + searchSummary.classList.add("search-summary"); + searchSummary.innerText = ""; + const searchList = document.createElement("ul"); + searchList.classList.add("search"); + + const out = document.getElementById("search-results"); + Search.title = out.appendChild(searchText); + Search.dots = Search.title.appendChild(document.createElement("span")); + Search.status = out.appendChild(searchSummary); + Search.output = out.appendChild(searchList); + + const searchProgress = document.getElementById("search-progress"); + // Some themes don't use the search progress node + if (searchProgress) { + searchProgress.innerText = _("Preparing search..."); + } + Search.startPulse(); + + // index already loaded, the browser was quick! + if (Search.hasIndex()) Search.query(query); + else Search.deferQuery(query); + }, + + /** + * execute search (requires search index to be loaded) + */ + query: (query) => { + const filenames = Search._index.filenames; + const docNames = Search._index.docnames; + const titles = Search._index.titles; + const allTitles = Search._index.alltitles; + const indexEntries = Search._index.indexentries; + + // stem the search terms and add them to the correct list + const stemmer = new Stemmer(); + const searchTerms = new Set(); + const excludedTerms = new Set(); + const highlightTerms = new Set(); + const objectTerms = new Set(splitQuery(query.toLowerCase().trim())); + splitQuery(query.trim()).forEach((queryTerm) => { + const queryTermLower = queryTerm.toLowerCase(); + + // maybe skip this "word" + // stopwords array is from language_data.js + if ( + stopwords.indexOf(queryTermLower) !== -1 || + queryTerm.match(/^\d+$/) + ) + return; + + // stem the word + let word = stemmer.stemWord(queryTermLower); + // select the correct list + if (word[0] === "-") excludedTerms.add(word.substr(1)); + else { + searchTerms.add(word); + highlightTerms.add(queryTermLower); + } + }); + + if (SPHINX_HIGHLIGHT_ENABLED) { // set in sphinx_highlight.js + localStorage.setItem("sphinx_highlight_terms", [...highlightTerms].join(" ")) + } + + // console.debug("SEARCH: searching for:"); + // console.info("required: ", [...searchTerms]); + // console.info("excluded: ", [...excludedTerms]); + + // array of [docname, title, anchor, descr, score, filename] + let results = []; + _removeChildren(document.getElementById("search-progress")); + + const queryLower = query.toLowerCase(); + for (const [title, foundTitles] of Object.entries(allTitles)) { + if (title.toLowerCase().includes(queryLower) && (queryLower.length >= title.length/2)) { + for (const [file, id] of foundTitles) { + let score = Math.round(100 * queryLower.length / title.length) + results.push([ + docNames[file], + titles[file] !== title ? `${titles[file]} > ${title}` : title, + id !== null ? "#" + id : "", + null, + score, + filenames[file], + ]); + } + } + } + + // search for explicit entries in index directives + for (const [entry, foundEntries] of Object.entries(indexEntries)) { + if (entry.includes(queryLower) && (queryLower.length >= entry.length/2)) { + for (const [file, id] of foundEntries) { + let score = Math.round(100 * queryLower.length / entry.length) + results.push([ + docNames[file], + titles[file], + id ? "#" + id : "", + null, + score, + filenames[file], + ]); + } + } + } + + // lookup as object + objectTerms.forEach((term) => + results.push(...Search.performObjectSearch(term, objectTerms)) + ); + + // lookup as search terms in fulltext + results.push(...Search.performTermsSearch(searchTerms, excludedTerms)); + + // let the scorer override scores with a custom scoring function + if (Scorer.score) results.forEach((item) => (item[4] = Scorer.score(item))); + + // now sort the results by score (in opposite order of appearance, since the + // display function below uses pop() to retrieve items) and then + // alphabetically + results.sort((a, b) => { + const leftScore = a[4]; + const rightScore = b[4]; + if (leftScore === rightScore) { + // same score: sort alphabetically + const leftTitle = a[1].toLowerCase(); + const rightTitle = b[1].toLowerCase(); + if (leftTitle === rightTitle) return 0; + return leftTitle > rightTitle ? -1 : 1; // inverted is intentional + } + return leftScore > rightScore ? 1 : -1; + }); + + // remove duplicate search results + // note the reversing of results, so that in the case of duplicates, the highest-scoring entry is kept + let seen = new Set(); + results = results.reverse().reduce((acc, result) => { + let resultStr = result.slice(0, 4).concat([result[5]]).map(v => String(v)).join(','); + if (!seen.has(resultStr)) { + acc.push(result); + seen.add(resultStr); + } + return acc; + }, []); + + results = results.reverse(); + + // for debugging + //Search.lastresults = results.slice(); // a copy + // console.info("search results:", Search.lastresults); + + // print the results + _displayNextItem(results, results.length, searchTerms, highlightTerms); + }, + + /** + * search for object names + */ + performObjectSearch: (object, objectTerms) => { + const filenames = Search._index.filenames; + const docNames = Search._index.docnames; + const objects = Search._index.objects; + const objNames = Search._index.objnames; + const titles = Search._index.titles; + + const results = []; + + const objectSearchCallback = (prefix, match) => { + const name = match[4] + const fullname = (prefix ? prefix + "." : "") + name; + const fullnameLower = fullname.toLowerCase(); + if (fullnameLower.indexOf(object) < 0) return; + + let score = 0; + const parts = fullnameLower.split("."); + + // check for different match types: exact matches of full name or + // "last name" (i.e. last dotted part) + if (fullnameLower === object || parts.slice(-1)[0] === object) + score += Scorer.objNameMatch; + else if (parts.slice(-1)[0].indexOf(object) > -1) + score += Scorer.objPartialMatch; // matches in last name + + const objName = objNames[match[1]][2]; + const title = titles[match[0]]; + + // If more than one term searched for, we require other words to be + // found in the name/title/description + const otherTerms = new Set(objectTerms); + otherTerms.delete(object); + if (otherTerms.size > 0) { + const haystack = `${prefix} ${name} ${objName} ${title}`.toLowerCase(); + if ( + [...otherTerms].some((otherTerm) => haystack.indexOf(otherTerm) < 0) + ) + return; + } + + let anchor = match[3]; + if (anchor === "") anchor = fullname; + else if (anchor === "-") anchor = objNames[match[1]][1] + "-" + fullname; + + const descr = objName + _(", in ") + title; + + // add custom score for some objects according to scorer + if (Scorer.objPrio.hasOwnProperty(match[2])) + score += Scorer.objPrio[match[2]]; + else score += Scorer.objPrioDefault; + + results.push([ + docNames[match[0]], + fullname, + "#" + anchor, + descr, + score, + filenames[match[0]], + ]); + }; + Object.keys(objects).forEach((prefix) => + objects[prefix].forEach((array) => + objectSearchCallback(prefix, array) + ) + ); + return results; + }, + + /** + * search for full-text terms in the index + */ + performTermsSearch: (searchTerms, excludedTerms) => { + // prepare search + const terms = Search._index.terms; + const titleTerms = Search._index.titleterms; + const filenames = Search._index.filenames; + const docNames = Search._index.docnames; + const titles = Search._index.titles; + + const scoreMap = new Map(); + const fileMap = new Map(); + + // perform the search on the required terms + searchTerms.forEach((word) => { + const files = []; + const arr = [ + { files: terms[word], score: Scorer.term }, + { files: titleTerms[word], score: Scorer.title }, + ]; + // add support for partial matches + if (word.length > 2) { + const escapedWord = _escapeRegExp(word); + Object.keys(terms).forEach((term) => { + if (term.match(escapedWord) && !terms[word]) + arr.push({ files: terms[term], score: Scorer.partialTerm }); + }); + Object.keys(titleTerms).forEach((term) => { + if (term.match(escapedWord) && !titleTerms[word]) + arr.push({ files: titleTerms[word], score: Scorer.partialTitle }); + }); + } + + // no match but word was a required one + if (arr.every((record) => record.files === undefined)) return; + + // found search word in contents + arr.forEach((record) => { + if (record.files === undefined) return; + + let recordFiles = record.files; + if (recordFiles.length === undefined) recordFiles = [recordFiles]; + files.push(...recordFiles); + + // set score for the word in each file + recordFiles.forEach((file) => { + if (!scoreMap.has(file)) scoreMap.set(file, {}); + scoreMap.get(file)[word] = record.score; + }); + }); + + // create the mapping + files.forEach((file) => { + if (fileMap.has(file) && fileMap.get(file).indexOf(word) === -1) + fileMap.get(file).push(word); + else fileMap.set(file, [word]); + }); + }); + + // now check if the files don't contain excluded terms + const results = []; + for (const [file, wordList] of fileMap) { + // check if all requirements are matched + + // as search terms with length < 3 are discarded + const filteredTermCount = [...searchTerms].filter( + (term) => term.length > 2 + ).length; + if ( + wordList.length !== searchTerms.size && + wordList.length !== filteredTermCount + ) + continue; + + // ensure that none of the excluded terms is in the search result + if ( + [...excludedTerms].some( + (term) => + terms[term] === file || + titleTerms[term] === file || + (terms[term] || []).includes(file) || + (titleTerms[term] || []).includes(file) + ) + ) + break; + + // select one (max) score for the file. + const score = Math.max(...wordList.map((w) => scoreMap.get(file)[w])); + // add result to the result list + results.push([ + docNames[file], + titles[file], + "", + null, + score, + filenames[file], + ]); + } + return results; + }, + + /** + * helper function to return a node containing the + * search summary for a given text. keywords is a list + * of stemmed words. + */ + makeSearchSummary: (htmlText, keywords) => { + const text = Search.htmlToText(htmlText); + if (text === "") return null; + + const textLower = text.toLowerCase(); + const actualStartPosition = [...keywords] + .map((k) => textLower.indexOf(k.toLowerCase())) + .filter((i) => i > -1) + .slice(-1)[0]; + const startWithContext = Math.max(actualStartPosition - 120, 0); + + const top = startWithContext === 0 ? "" : "..."; + const tail = startWithContext + 240 < text.length ? "..." : ""; + + let summary = document.createElement("p"); + summary.classList.add("context"); + summary.textContent = top + text.substr(startWithContext, 240).trim() + tail; + + return summary; + }, +}; + +_ready(Search.init); diff --git a/latest/_static/sg_gallery-binder.css b/latest/_static/sg_gallery-binder.css new file mode 100644 index 000000000..420005d22 --- /dev/null +++ b/latest/_static/sg_gallery-binder.css @@ -0,0 +1,11 @@ +/* CSS for binder integration */ + +div.binder-badge { + margin: 1em auto; + vertical-align: middle; +} + +div.lite-badge { + margin: 1em auto; + vertical-align: middle; +} diff --git a/latest/_static/sg_gallery-dataframe.css b/latest/_static/sg_gallery-dataframe.css new file mode 100644 index 000000000..fac74c43b --- /dev/null +++ b/latest/_static/sg_gallery-dataframe.css @@ -0,0 +1,47 @@ +/* Pandas dataframe css */ +/* Taken from: https://github.com/spatialaudio/nbsphinx/blob/fb3ba670fc1ba5f54d4c487573dbc1b4ecf7e9ff/src/nbsphinx.py#L587-L619 */ +html[data-theme="light"] { + --sg-text-color: #000; + --sg-tr-odd-color: #f5f5f5; + --sg-tr-hover-color: rgba(66, 165, 245, 0.2); +} +html[data-theme="dark"] { + --sg-text-color: #fff; + --sg-tr-odd-color: #373737; + --sg-tr-hover-color: rgba(30, 81, 122, 0.2); +} + +table.dataframe { + border: none !important; + border-collapse: collapse; + border-spacing: 0; + border-color: transparent; + color: var(--sg-text-color); + font-size: 12px; + table-layout: fixed; + width: auto; +} +table.dataframe thead { + border-bottom: 1px solid var(--sg-text-color); + vertical-align: bottom; +} +table.dataframe tr, +table.dataframe th, +table.dataframe td { + text-align: right; + vertical-align: middle; + padding: 0.5em 0.5em; + line-height: normal; + white-space: normal; + max-width: none; + border: none; +} +table.dataframe th { + font-weight: bold; +} +table.dataframe tbody tr:nth-child(odd) { + background: var(--sg-tr-odd-color); +} +table.dataframe tbody tr:hover { + background: var(--sg-tr-hover-color); +} diff --git a/latest/_static/sg_gallery-rendered-html.css b/latest/_static/sg_gallery-rendered-html.css new file mode 100644 index 000000000..93dc2ffb0 --- /dev/null +++ b/latest/_static/sg_gallery-rendered-html.css @@ -0,0 +1,224 @@ +/* Adapted from notebook/static/style/style.min.css */ +html[data-theme="light"] { + --sg-text-color: #000; + --sg-background-color: #ffffff; + --sg-code-background-color: #eff0f1; + --sg-tr-hover-color: rgba(66, 165, 245, 0.2); + --sg-tr-odd-color: #f5f5f5; +} +html[data-theme="dark"] { + --sg-text-color: #fff; + --sg-background-color: #121212; + --sg-code-background-color: #2f2f30; + --sg-tr-hover-color: rgba(66, 165, 245, 0.2); + --sg-tr-odd-color: #1f1f1f; +} + +.rendered_html { + color: var(--sg-text-color); + /* any extras will just be numbers: */ +} +.rendered_html em { + font-style: italic; +} +.rendered_html strong { + font-weight: bold; +} +.rendered_html u { + text-decoration: underline; +} +.rendered_html :link { + text-decoration: underline; +} +.rendered_html :visited { + text-decoration: underline; +} +.rendered_html h1 { + font-size: 185.7%; + margin: 1.08em 0 0 0; + font-weight: bold; + line-height: 1.0; +} +.rendered_html h2 { + font-size: 157.1%; + margin: 1.27em 0 0 0; + font-weight: bold; + line-height: 1.0; +} +.rendered_html h3 { + font-size: 128.6%; + margin: 1.55em 0 0 0; + font-weight: bold; + line-height: 1.0; +} +.rendered_html h4 { + font-size: 100%; + margin: 2em 0 0 0; + font-weight: bold; + line-height: 1.0; +} +.rendered_html h5 { + font-size: 100%; + margin: 2em 0 0 0; + font-weight: bold; + line-height: 1.0; + font-style: italic; +} +.rendered_html h6 { + font-size: 100%; + margin: 2em 0 0 0; + font-weight: bold; + line-height: 1.0; + font-style: italic; +} +.rendered_html h1:first-child { + margin-top: 0.538em; +} +.rendered_html h2:first-child { + margin-top: 0.636em; +} +.rendered_html h3:first-child { + margin-top: 0.777em; +} +.rendered_html h4:first-child { + margin-top: 1em; +} +.rendered_html h5:first-child { + margin-top: 1em; +} +.rendered_html h6:first-child { + margin-top: 1em; +} +.rendered_html ul:not(.list-inline), +.rendered_html ol:not(.list-inline) { + padding-left: 2em; +} +.rendered_html ul { + list-style: disc; +} +.rendered_html ul ul { + list-style: square; + margin-top: 0; +} +.rendered_html ul ul ul { + list-style: circle; +} +.rendered_html ol { + list-style: decimal; +} +.rendered_html ol ol { + list-style: upper-alpha; + margin-top: 0; +} +.rendered_html ol ol ol { + list-style: lower-alpha; +} +.rendered_html ol ol ol ol { + list-style: lower-roman; +} +.rendered_html ol ol ol ol ol { + list-style: decimal; +} +.rendered_html * + ul { + margin-top: 1em; +} +.rendered_html * + ol { + margin-top: 1em; +} +.rendered_html hr { + color: var(--sg-text-color); + background-color: var(--sg-text-color); +} +.rendered_html pre { + margin: 1em 2em; + padding: 0px; + background-color: var(--sg-background-color); +} +.rendered_html code { + background-color: var(--sg-code-background-color); +} +.rendered_html p code { + padding: 1px 5px; +} +.rendered_html pre code { + background-color: var(--sg-background-color); +} +.rendered_html pre, +.rendered_html code { + border: 0; + color: var(--sg-text-color); + font-size: 100%; +} +.rendered_html blockquote { + margin: 1em 2em; +} +.rendered_html table { + margin-left: auto; + margin-right: auto; + border: none; + border-collapse: collapse; + border-spacing: 0; + color: var(--sg-text-color); + font-size: 12px; + table-layout: fixed; +} +.rendered_html thead { + border-bottom: 1px solid var(--sg-text-color); + vertical-align: bottom; +} +.rendered_html tr, +.rendered_html th, +.rendered_html td { + text-align: right; + vertical-align: middle; + padding: 0.5em 0.5em; + line-height: normal; + white-space: normal; + max-width: none; + border: none; +} +.rendered_html th { + font-weight: bold; +} +.rendered_html tbody tr:nth-child(odd) { + background: var(--sg-tr-odd-color); +} +.rendered_html tbody tr:hover { + color: var(--sg-text-color); + background: var(--sg-tr-hover-color); +} +.rendered_html * + table { + margin-top: 1em; +} +.rendered_html p { + text-align: left; +} +.rendered_html * + p { + margin-top: 1em; +} +.rendered_html img { + display: block; + margin-left: auto; + margin-right: auto; +} +.rendered_html * + img { + margin-top: 1em; +} +.rendered_html img, +.rendered_html svg { + max-width: 100%; + height: auto; +} +.rendered_html img.unconfined, +.rendered_html svg.unconfined { + max-width: none; +} +.rendered_html .alert { + margin-bottom: initial; +} +.rendered_html * + .alert { + margin-top: 1em; +} +[dir="rtl"] .rendered_html p { + text-align: right; +} diff --git a/latest/_static/sg_gallery.css b/latest/_static/sg_gallery.css new file mode 100644 index 000000000..72227837d --- /dev/null +++ b/latest/_static/sg_gallery.css @@ -0,0 +1,342 @@ +/* +Sphinx-Gallery has compatible CSS to fix default sphinx themes +Tested for Sphinx 1.3.1 for all themes: default, alabaster, sphinxdoc, +scrolls, agogo, traditional, nature, haiku, pyramid +Tested for Read the Docs theme 0.1.7 */ + +/* Define light colors */ +:root, html[data-theme="light"], body[data-theme="light"]{ + --sg-tooltip-foreground: black; + --sg-tooltip-background: rgba(250, 250, 250, 0.9); + --sg-tooltip-border: #ccc transparent; + --sg-thumb-box-shadow-color: #6c757d40; + --sg-thumb-hover-border: #0069d9; + --sg-script-out: #888; + --sg-script-pre: #fafae2; + --sg-pytb-foreground: #000; + --sg-pytb-background: #ffe4e4; + --sg-pytb-border-color: #f66; + --sg-download-a-background-color: #ffc; + --sg-download-a-background-image: linear-gradient(to bottom, #ffc, #d5d57e); + --sg-download-a-border-color: 1px solid #c2c22d; + --sg-download-a-color: #000; + --sg-download-a-hover-background-color: #d5d57e; + --sg-download-a-hover-box-shadow-1: rgba(255, 255, 255, 0.1); + --sg-download-a-hover-box-shadow-2: rgba(0, 0, 0, 0.25); +} +@media(prefers-color-scheme: light) { + :root[data-theme="auto"], html[data-theme="auto"], body[data-theme="auto"] { + --sg-tooltip-foreground: black; + --sg-tooltip-background: rgba(250, 250, 250, 0.9); + --sg-tooltip-border: #ccc transparent; + --sg-thumb-box-shadow-color: #6c757d40; + --sg-thumb-hover-border: #0069d9; + --sg-script-out: #888; + --sg-script-pre: #fafae2; + --sg-pytb-foreground: #000; + --sg-pytb-background: #ffe4e4; + --sg-pytb-border-color: #f66; + --sg-download-a-background-color: #ffc; + --sg-download-a-background-image: linear-gradient(to bottom, #ffc, #d5d57e); + --sg-download-a-border-color: 1px solid #c2c22d; + --sg-download-a-color: #000; + --sg-download-a-hover-background-color: #d5d57e; + --sg-download-a-hover-box-shadow-1: rgba(255, 255, 255, 0.1); + --sg-download-a-hover-box-shadow-2: rgba(0, 0, 0, 0.25); + } +} + +html[data-theme="dark"], body[data-theme="dark"] { + --sg-tooltip-foreground: white; + --sg-tooltip-background: rgba(10, 10, 10, 0.9); + --sg-tooltip-border: #333 transparent; + --sg-thumb-box-shadow-color: #79848d40; + --sg-thumb-hover-border: #003975; + --sg-script-out: rgb(179, 179, 179); + --sg-script-pre: #2e2e22; + --sg-pytb-foreground: #fff; + --sg-pytb-background: #1b1717; + --sg-pytb-border-color: #622; + --sg-download-a-background-color: #443; + --sg-download-a-background-image: linear-gradient(to bottom, #443, #221); + --sg-download-a-border-color: 1px solid #3a3a0d; + --sg-download-a-color: #fff; + --sg-download-a-hover-background-color: #616135; + --sg-download-a-hover-box-shadow-1: rgba(0, 0, 0, 0.1); + --sg-download-a-hover-box-shadow-2: rgba(255, 255, 255, 0.25); +} +@media(prefers-color-scheme: dark){ + html[data-theme="auto"], body[data-theme="auto"] { + --sg-tooltip-foreground: white; + --sg-tooltip-background: rgba(10, 10, 10, 0.9); + --sg-tooltip-border: #333 transparent; + --sg-thumb-box-shadow-color: #79848d40; + --sg-thumb-hover-border: #003975; + --sg-script-out: rgb(179, 179, 179); + --sg-script-pre: #2e2e22; + --sg-pytb-foreground: #fff; + --sg-pytb-background: #1b1717; + --sg-pytb-border-color: #622; + --sg-download-a-background-color: #443; + --sg-download-a-background-image: linear-gradient(to bottom, #443, #221); + --sg-download-a-border-color: 1px solid #3a3a0d; + --sg-download-a-color: #fff; + --sg-download-a-hover-background-color: #616135; + --sg-download-a-hover-box-shadow-1: rgba(0, 0, 0, 0.1); + --sg-download-a-hover-box-shadow-2: rgba(255, 255, 255, 0.25); + } +} + +.sphx-glr-thumbnails { + width: 100%; + margin: 0px 0px 20px 0px; + + /* align thumbnails on a grid */ + justify-content: space-between; + display: grid; + /* each grid column should be at least 160px (this will determine + the actual number of columns) and then take as much of the + remaining width as possible */ + grid-template-columns: repeat(auto-fill, minmax(160px, 1fr)); + gap: 15px; +} +.sphx-glr-thumbnails .toctree-wrapper { + /* hide empty toctree divs added to the DOM + by sphinx even though the toctree is hidden + (they would fill grid places with empty divs) */ + display: none; +} +.sphx-glr-thumbcontainer { + background: transparent; + -moz-border-radius: 5px; + -webkit-border-radius: 5px; + border-radius: 5px; + box-shadow: 0 0 10px var(--sg-thumb-box-shadow-color); + + /* useful to absolutely position link in div */ + position: relative; + + /* thumbnail width should include padding and borders + and take all available space */ + box-sizing: border-box; + width: 100%; + padding: 10px; + border: 1px solid transparent; + + /* align content in thumbnail */ + display: flex; + flex-direction: column; + align-items: center; + gap: 7px; +} +.sphx-glr-thumbcontainer p { + position: absolute; + top: 0; + left: 0; +} +.sphx-glr-thumbcontainer p, +.sphx-glr-thumbcontainer p a { + /* link should cover the whole thumbnail div */ + width: 100%; + height: 100%; +} +.sphx-glr-thumbcontainer p a span { + /* text within link should be masked + (we are just interested in the href) */ + display: none; +} +.sphx-glr-thumbcontainer:hover { + border: 1px solid; + border-color: var(--sg-thumb-hover-border); + cursor: pointer; +} +.sphx-glr-thumbcontainer a.internal { + bottom: 0; + display: block; + left: 0; + box-sizing: border-box; + padding: 150px 10px 0; + position: absolute; + right: 0; + top: 0; +} +/* Next one is to avoid Sphinx traditional theme to cover all the +thumbnail with its default link Background color */ +.sphx-glr-thumbcontainer a.internal:hover { + background-color: transparent; +} + +.sphx-glr-thumbcontainer p { + margin: 0 0 0.1em 0; +} +.sphx-glr-thumbcontainer .figure { + margin: 10px; + width: 160px; +} +.sphx-glr-thumbcontainer img { + display: inline; + max-height: 112px; + max-width: 160px; +} +.sphx-glr-thumbcontainer[tooltip]:hover:after { + background: var(--sg-tooltip-background); + -webkit-border-radius: 4px; + -moz-border-radius: 4px; + border-radius: 4px; + color: var(--sg-tooltip-foreground); + content: attr(tooltip); + padding: 10px; + z-index: 98; + width: 100%; + height: 100%; + position: absolute; + pointer-events: none; + top: 0; + box-sizing: border-box; + overflow: hidden; + backdrop-filter: blur(3px); +} + +.sphx-glr-script-out { + color: var(--sg-script-out); + display: flex; + gap: 0.5em; +} +.sphx-glr-script-out::before { + content: "Out:"; + /* These numbers come from the pre style in the pydata sphinx theme. This + * turns out to match perfectly on the rtd theme, but be a bit too low for + * the pydata sphinx theme. As I could not find a dimension to use that was + * scaled the same way, I just picked one option that worked pretty close for + * both. */ + line-height: 1.4; + padding-top: 10px; +} +.sphx-glr-script-out .highlight { + background-color: transparent; + /* These options make the div expand... */ + flex-grow: 1; + /* ... but also keep it from overflowing its flex container. */ + overflow: auto; +} +.sphx-glr-script-out .highlight pre { + background-color: var(--sg-script-pre); + border: 0; + max-height: 30em; + overflow: auto; + padding-left: 1ex; + /* This margin is necessary in the pydata sphinx theme because pre has a box + * shadow which would be clipped by the overflow:auto in the parent div + * above. */ + margin: 2px; + word-break: break-word; +} +.sphx-glr-script-out + p { + margin-top: 1.8em; +} +blockquote.sphx-glr-script-out { + margin-left: 0pt; +} +.sphx-glr-script-out.highlight-pytb .highlight pre { + color: var(--sg-pytb-foreground); + background-color: var(--sg-pytb-background); + border: 1px solid var(--sg-pytb-border-color); + margin-top: 10px; + padding: 7px; +} + +div.sphx-glr-footer { + text-align: center; +} + +div.sphx-glr-download { + margin: 1em auto; + vertical-align: middle; +} + +div.sphx-glr-download a { + background-color: var(--sg-download-a-background-color); + background-image: var(--sg-download-a-background-image); + border-radius: 4px; + border: 1px solid var(--sg-download-a-border-color); + color: var(--sg-download-a-color); + display: inline-block; + font-weight: bold; + padding: 1ex; + text-align: center; +} + +div.sphx-glr-download code.download { + display: inline-block; + white-space: normal; + word-break: normal; + overflow-wrap: break-word; + /* border and background are given by the enclosing 'a' */ + border: none; + background: none; +} + +div.sphx-glr-download a:hover { + box-shadow: inset 0 1px 0 var(--sg-download-a-hover-box-shadow-1), 0 1px 5px var(--sg-download-a-hover-box-shadow-2); + text-decoration: none; + background-image: none; + background-color: var(--sg-download-a-hover-background-color); +} + +.sphx-glr-example-title:target::before { + display: block; + content: ""; + margin-top: -50px; + height: 50px; + visibility: hidden; +} + +ul.sphx-glr-horizontal { + list-style: none; + padding: 0; +} +ul.sphx-glr-horizontal li { + display: inline; +} +ul.sphx-glr-horizontal img { + height: auto !important; +} + +.sphx-glr-single-img { + margin: auto; + display: block; + max-width: 100%; +} + +.sphx-glr-multi-img { + max-width: 42%; + height: auto; +} + +div.sphx-glr-animation { + margin: auto; + display: block; + max-width: 100%; +} +div.sphx-glr-animation .animation { + display: block; +} + +p.sphx-glr-signature a.reference.external { + -moz-border-radius: 5px; + -webkit-border-radius: 5px; + border-radius: 5px; + padding: 3px; + font-size: 75%; + text-align: right; + margin-left: auto; + display: table; +} + +.sphx-glr-clear { + clear: both; +} + +a.sphx-glr-backref-instance { + text-decoration: none; +} diff --git a/latest/_static/skeleton.css b/latest/_static/skeleton.css new file mode 100644 index 000000000..467c878c6 --- /dev/null +++ b/latest/_static/skeleton.css @@ -0,0 +1,296 @@ +/* Some sane resets. */ +html { + height: 100%; +} + +body { + margin: 0; + min-height: 100%; +} + +/* All the flexbox magic! */ +body, +.sb-announcement, +.sb-content, +.sb-main, +.sb-container, +.sb-container__inner, +.sb-article-container, +.sb-footer-content, +.sb-header, +.sb-header-secondary, +.sb-footer { + display: flex; +} + +/* These order things vertically */ +body, +.sb-main, +.sb-article-container { + flex-direction: column; +} + +/* Put elements in the center */ +.sb-header, +.sb-header-secondary, +.sb-container, +.sb-content, +.sb-footer, +.sb-footer-content { + justify-content: center; +} +/* Put elements at the ends */ +.sb-article-container { + justify-content: space-between; +} + +/* These elements grow. */ +.sb-main, +.sb-content, +.sb-container, +article { + flex-grow: 1; +} + +/* Because padding making this wider is not fun */ +article { + box-sizing: border-box; +} + +/* The announcements element should never be wider than the page. */ +.sb-announcement { + max-width: 100%; +} + +.sb-sidebar-primary, +.sb-sidebar-secondary { + flex-shrink: 0; + width: 17rem; +} + +.sb-announcement__inner { + justify-content: center; + + box-sizing: border-box; + height: 3rem; + + overflow-x: auto; + white-space: nowrap; +} + +/* Sidebars, with checkbox-based toggle */ +.sb-sidebar-primary, +.sb-sidebar-secondary { + position: fixed; + height: 100%; + top: 0; +} + +.sb-sidebar-primary { + left: -17rem; + transition: left 250ms ease-in-out; +} +.sb-sidebar-secondary { + right: -17rem; + transition: right 250ms ease-in-out; +} + +.sb-sidebar-toggle { + display: none; +} +.sb-sidebar-overlay { + position: fixed; + top: 0; + width: 0; + height: 0; + + transition: width 0ms ease 250ms, height 0ms ease 250ms, opacity 250ms ease; + + opacity: 0; + background-color: rgba(0, 0, 0, 0.54); +} + +#sb-sidebar-toggle--primary:checked + ~ .sb-sidebar-overlay[for="sb-sidebar-toggle--primary"], +#sb-sidebar-toggle--secondary:checked + ~ .sb-sidebar-overlay[for="sb-sidebar-toggle--secondary"] { + width: 100%; + height: 100%; + opacity: 1; + transition: width 0ms ease, height 0ms ease, opacity 250ms ease; +} + +#sb-sidebar-toggle--primary:checked ~ .sb-container .sb-sidebar-primary { + left: 0; +} +#sb-sidebar-toggle--secondary:checked ~ .sb-container .sb-sidebar-secondary { + right: 0; +} + +/* Full-width mode */ +.drop-secondary-sidebar-for-full-width-content + .hide-when-secondary-sidebar-shown { + display: none !important; +} +.drop-secondary-sidebar-for-full-width-content .sb-sidebar-secondary { + display: none !important; +} + +/* Mobile views */ +.sb-page-width { + width: 100%; +} + +.sb-article-container, +.sb-footer-content__inner, +.drop-secondary-sidebar-for-full-width-content .sb-article, +.drop-secondary-sidebar-for-full-width-content .match-content-width { + width: 100vw; +} + +.sb-article, +.match-content-width { + padding: 0 1rem; + box-sizing: border-box; +} + +@media (min-width: 32rem) { + .sb-article, + .match-content-width { + padding: 0 2rem; + } +} + +/* Tablet views */ +@media (min-width: 42rem) { + .sb-article-container { + width: auto; + } + .sb-footer-content__inner, + .drop-secondary-sidebar-for-full-width-content .sb-article, + .drop-secondary-sidebar-for-full-width-content .match-content-width { + width: 42rem; + } + .sb-article, + .match-content-width { + width: 42rem; + } +} +@media (min-width: 46rem) { + .sb-footer-content__inner, + .drop-secondary-sidebar-for-full-width-content .sb-article, + .drop-secondary-sidebar-for-full-width-content .match-content-width { + width: 46rem; + } + .sb-article, + .match-content-width { + width: 46rem; + } +} +@media (min-width: 50rem) { + .sb-footer-content__inner, + .drop-secondary-sidebar-for-full-width-content .sb-article, + .drop-secondary-sidebar-for-full-width-content .match-content-width { + width: 50rem; + } + .sb-article, + .match-content-width { + width: 50rem; + } +} + +/* Tablet views */ +@media (min-width: 59rem) { + .sb-sidebar-secondary { + position: static; + } + .hide-when-secondary-sidebar-shown { + display: none !important; + } + .sb-footer-content__inner, + .drop-secondary-sidebar-for-full-width-content .sb-article, + .drop-secondary-sidebar-for-full-width-content .match-content-width { + width: 59rem; + } + .sb-article, + .match-content-width { + width: 42rem; + } +} +@media (min-width: 63rem) { + .sb-footer-content__inner, + .drop-secondary-sidebar-for-full-width-content .sb-article, + .drop-secondary-sidebar-for-full-width-content .match-content-width { + width: 63rem; + } + .sb-article, + .match-content-width { + width: 46rem; + } +} +@media (min-width: 67rem) { + .sb-footer-content__inner, + .drop-secondary-sidebar-for-full-width-content .sb-article, + .drop-secondary-sidebar-for-full-width-content .match-content-width { + width: 67rem; + } + .sb-article, + .match-content-width { + width: 50rem; + } +} + +/* Desktop views */ +@media (min-width: 76rem) { + .sb-sidebar-primary { + position: static; + } + .hide-when-primary-sidebar-shown { + display: none !important; + } + .sb-footer-content__inner, + .drop-secondary-sidebar-for-full-width-content .sb-article, + .drop-secondary-sidebar-for-full-width-content .match-content-width { + width: 59rem; + } + .sb-article, + .match-content-width { + width: 42rem; + } +} + +/* Full desktop views */ +@media (min-width: 80rem) { + .sb-article, + .match-content-width { + width: 46rem; + } + .sb-footer-content__inner, + .drop-secondary-sidebar-for-full-width-content .sb-article, + .drop-secondary-sidebar-for-full-width-content .match-content-width { + width: 63rem; + } +} + +@media (min-width: 84rem) { + .sb-article, + .match-content-width { + width: 50rem; + } + .sb-footer-content__inner, + .drop-secondary-sidebar-for-full-width-content .sb-article, + .drop-secondary-sidebar-for-full-width-content .match-content-width { + width: 67rem; + } +} + +@media (min-width: 88rem) { + .sb-footer-content__inner, + .drop-secondary-sidebar-for-full-width-content .sb-article, + .drop-secondary-sidebar-for-full-width-content .match-content-width { + width: 67rem; + } + .sb-page-width { + width: 88rem; + } +} diff --git a/latest/_static/sphinx_highlight.js b/latest/_static/sphinx_highlight.js new file mode 100644 index 000000000..8a96c69a1 --- /dev/null +++ b/latest/_static/sphinx_highlight.js @@ -0,0 +1,154 @@ +/* Highlighting utilities for Sphinx HTML documentation. */ +"use strict"; + +const SPHINX_HIGHLIGHT_ENABLED = true + +/** + * highlight a given string on a node by wrapping it in + * span elements with the given class name. + */ +const _highlight = (node, addItems, text, className) => { + if (node.nodeType === Node.TEXT_NODE) { + const val = node.nodeValue; + const parent = node.parentNode; + const pos = val.toLowerCase().indexOf(text); + if ( + pos >= 0 && + !parent.classList.contains(className) && + !parent.classList.contains("nohighlight") + ) { + let span; + + const closestNode = parent.closest("body, svg, foreignObject"); + const isInSVG = closestNode && closestNode.matches("svg"); + if (isInSVG) { + span = document.createElementNS("http://www.w3.org/2000/svg", "tspan"); + } else { + span = document.createElement("span"); + span.classList.add(className); + } + + span.appendChild(document.createTextNode(val.substr(pos, text.length))); + const rest = document.createTextNode(val.substr(pos + text.length)); + parent.insertBefore( + span, + parent.insertBefore( + rest, + node.nextSibling + ) + ); + node.nodeValue = val.substr(0, pos); + /* There may be more occurrences of search term in this node. So call this + * function recursively on the remaining fragment. + */ + _highlight(rest, addItems, text, className); + + if (isInSVG) { + const rect = document.createElementNS( + "http://www.w3.org/2000/svg", + "rect" + ); + const bbox = parent.getBBox(); + rect.x.baseVal.value = bbox.x; + rect.y.baseVal.value = bbox.y; + rect.width.baseVal.value = bbox.width; + rect.height.baseVal.value = bbox.height; + rect.setAttribute("class", className); + addItems.push({ parent: parent, target: rect }); + } + } + } else if (node.matches && !node.matches("button, select, textarea")) { + node.childNodes.forEach((el) => _highlight(el, addItems, text, className)); + } +}; +const _highlightText = (thisNode, text, className) => { + let addItems = []; + _highlight(thisNode, addItems, text, className); + addItems.forEach((obj) => + obj.parent.insertAdjacentElement("beforebegin", obj.target) + ); +}; + +/** + * Small JavaScript module for the documentation. + */ +const SphinxHighlight = { + + /** + * highlight the search words provided in localstorage in the text + */ + highlightSearchWords: () => { + if (!SPHINX_HIGHLIGHT_ENABLED) return; // bail if no highlight + + // get and clear terms from localstorage + const url = new URL(window.location); + const highlight = + localStorage.getItem("sphinx_highlight_terms") + || url.searchParams.get("highlight") + || ""; + localStorage.removeItem("sphinx_highlight_terms") + url.searchParams.delete("highlight"); + window.history.replaceState({}, "", url); + + // get individual terms from highlight string + const terms = highlight.toLowerCase().split(/\s+/).filter(x => x); + if (terms.length === 0) return; // nothing to do + + // There should never be more than one element matching "div.body" + const divBody = document.querySelectorAll("div.body"); + const body = divBody.length ? divBody[0] : document.querySelector("body"); + window.setTimeout(() => { + terms.forEach((term) => _highlightText(body, term, "highlighted")); + }, 10); + + const searchBox = document.getElementById("searchbox"); + if (searchBox === null) return; + searchBox.appendChild( + document + .createRange() + .createContextualFragment( + '

' + + '' + + _("Hide Search Matches") + + "

" + ) + ); + }, + + /** + * helper function to hide the search marks again + */ + hideSearchWords: () => { + document + .querySelectorAll("#searchbox .highlight-link") + .forEach((el) => el.remove()); + document + .querySelectorAll("span.highlighted") + .forEach((el) => el.classList.remove("highlighted")); + localStorage.removeItem("sphinx_highlight_terms") + }, + + initEscapeListener: () => { + // only install a listener if it is really needed + if (!DOCUMENTATION_OPTIONS.ENABLE_SEARCH_SHORTCUTS) return; + + document.addEventListener("keydown", (event) => { + // bail for input elements + if (BLACKLISTED_KEY_CONTROL_ELEMENTS.has(document.activeElement.tagName)) return; + // bail with special keys + if (event.shiftKey || event.altKey || event.ctrlKey || event.metaKey) return; + if (DOCUMENTATION_OPTIONS.ENABLE_SEARCH_SHORTCUTS && (event.key === "Escape")) { + SphinxHighlight.hideSearchWords(); + event.preventDefault(); + } + }); + }, +}; + +_ready(() => { + /* Do not call highlightSearchWords() when we are on the search page. + * It will highlight words from the *previous* search query. + */ + if (typeof Search === "undefined") SphinxHighlight.highlightSearchWords(); + SphinxHighlight.initEscapeListener(); +}); diff --git a/latest/_static/styles/furo-extensions.css b/latest/_static/styles/furo-extensions.css new file mode 100644 index 000000000..bc447f228 --- /dev/null +++ b/latest/_static/styles/furo-extensions.css @@ -0,0 +1,2 @@ +#furo-sidebar-ad-placement{padding:var(--sidebar-item-spacing-vertical) var(--sidebar-item-spacing-horizontal)}#furo-sidebar-ad-placement .ethical-sidebar{background:var(--color-background-secondary);border:none;box-shadow:none}#furo-sidebar-ad-placement .ethical-sidebar:hover{background:var(--color-background-hover)}#furo-sidebar-ad-placement .ethical-sidebar a{color:var(--color-foreground-primary)}#furo-sidebar-ad-placement .ethical-callout 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svg{padding:0}body{--sd-color-primary:var(--color-brand-primary);--sd-color-primary-highlight:var(--color-brand-content);--sd-color-primary-text:var(--color-background-primary);--sd-color-shadow:rgba(0,0,0,.05);--sd-color-card-border:var(--color-card-border);--sd-color-card-border-hover:var(--color-brand-content);--sd-color-card-background:var(--color-card-background);--sd-color-card-text:var(--color-foreground-primary);--sd-color-card-header:var(--color-card-marginals-background);--sd-color-card-footer:var(--color-card-marginals-background);--sd-color-tabs-label-active:var(--color-brand-content);--sd-color-tabs-label-hover:var(--color-foreground-muted);--sd-color-tabs-label-inactive:var(--color-foreground-muted);--sd-color-tabs-underline-active:var(--color-brand-content);--sd-color-tabs-underline-hover:var(--color-foreground-border);--sd-color-tabs-underline-inactive:var(--color-background-border);--sd-color-tabs-overline:var(--color-background-border);--sd-color-tabs-underline:var(--color-background-border)}.sd-tab-content{box-shadow:0 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Correct the color inheritance from `fieldset` elements in IE.\n * 3. Remove the padding so developers are not caught out when they zero out\n * `fieldset` elements in all browsers.\n */\n\nlegend {\n box-sizing: border-box; /* 1 */\n color: inherit; /* 2 */\n display: table; /* 1 */\n max-width: 100%; /* 1 */\n padding: 0; /* 3 */\n white-space: normal; /* 1 */\n}\n\n/**\n * Add the correct vertical alignment in Chrome, Firefox, and Opera.\n */\n\nprogress {\n vertical-align: baseline;\n}\n\n/**\n * Remove the default vertical scrollbar in IE 10+.\n */\n\ntextarea {\n overflow: auto;\n}\n\n/**\n * 1. Add the correct box sizing in IE 10.\n * 2. Remove the padding in IE 10.\n */\n\n[type=\"checkbox\"],\n[type=\"radio\"] {\n box-sizing: border-box; /* 1 */\n padding: 0; /* 2 */\n}\n\n/**\n * Correct the cursor style of increment and decrement buttons in Chrome.\n */\n\n[type=\"number\"]::-webkit-inner-spin-button,\n[type=\"number\"]::-webkit-outer-spin-button {\n height: auto;\n}\n\n/**\n * 1. Correct the odd appearance in Chrome and Safari.\n * 2. Correct the outline style in Safari.\n */\n\n[type=\"search\"] {\n -webkit-appearance: textfield; /* 1 */\n outline-offset: -2px; /* 2 */\n}\n\n/**\n * Remove the inner padding in Chrome and Safari on macOS.\n */\n\n[type=\"search\"]::-webkit-search-decoration {\n -webkit-appearance: none;\n}\n\n/**\n * 1. Correct the inability to style clickable types in iOS and Safari.\n * 2. Change font properties to `inherit` in Safari.\n */\n\n::-webkit-file-upload-button {\n -webkit-appearance: button; /* 1 */\n font: inherit; /* 2 */\n}\n\n/* Interactive\n ========================================================================== */\n\n/*\n * Add the correct display in Edge, IE 10+, and Firefox.\n */\n\ndetails {\n display: block;\n}\n\n/*\n * Add the correct display in all browsers.\n */\n\nsummary {\n display: list-item;\n}\n\n/* Misc\n ========================================================================== */\n\n/**\n * Add the correct display in IE 10+.\n */\n\ntemplate {\n display: none;\n}\n\n/**\n * Add the correct display in IE 10.\n */\n\n[hidden] {\n display: none;\n}\n","// This file contains styles for managing print media.\n\n////////////////////////////////////////////////////////////////////////////////\n// Hide elements not relevant to print media.\n////////////////////////////////////////////////////////////////////////////////\n@media print\n // Hide icon container.\n .content-icon-container\n display: none !important\n\n // Hide showing header links if hovering over when printing.\n .headerlink\n display: none !important\n\n // Hide mobile header.\n .mobile-header\n display: none !important\n\n // Hide navigation links.\n .related-pages\n display: none !important\n\n////////////////////////////////////////////////////////////////////////////////\n// Tweaks related to decolorization.\n////////////////////////////////////////////////////////////////////////////////\n@media print\n // Apply a border around code which no longer have a color background.\n .highlight\n border: 0.1pt solid var(--color-foreground-border)\n\n////////////////////////////////////////////////////////////////////////////////\n// Avoid page break in some relevant cases.\n////////////////////////////////////////////////////////////////////////////////\n@media print\n ul, ol, dl, a, table, pre, blockquote\n page-break-inside: avoid\n\n h1, h2, h3, h4, h5, h6, img, figure, caption\n page-break-inside: avoid\n page-break-after: avoid\n\n ul, ol, dl\n page-break-before: avoid\n",".visually-hidden\n position: absolute !important\n width: 1px !important\n height: 1px !important\n padding: 0 !important\n margin: -1px !important\n overflow: hidden !important\n clip: rect(0,0,0,0) !important\n white-space: nowrap !important\n border: 0 !important\n\n:-moz-focusring\n outline: auto\n","// This file serves as the \"skeleton\" of the theming logic.\n//\n// This contains the bulk of the logic for handling dark mode, color scheme\n// toggling and the handling of color-scheme-specific hiding of elements.\n\nbody\n @include fonts\n @include spacing\n @include icons\n @include admonitions\n @include default-admonition(#651fff, \"abstract\")\n @include default-topic(#14B8A6, \"pencil\")\n\n @include colors\n\n.only-light\n display: block !important\nhtml body .only-dark\n display: none !important\n\n// Ignore dark-mode hints if print media.\n@media not print\n // Enable dark-mode, if requested.\n body[data-theme=\"dark\"]\n @include colors-dark\n\n html & .only-light\n display: none !important\n .only-dark\n display: block !important\n\n // Enable dark mode, unless explicitly told to avoid.\n @media (prefers-color-scheme: dark)\n body:not([data-theme=\"light\"])\n @include colors-dark\n\n html & .only-light\n display: none !important\n .only-dark\n display: block !important\n\n//\n// Theme toggle presentation\n//\nbody[data-theme=\"auto\"]\n .theme-toggle svg.theme-icon-when-auto\n display: block\n\nbody[data-theme=\"dark\"]\n .theme-toggle svg.theme-icon-when-dark\n display: block\n\nbody[data-theme=\"light\"]\n .theme-toggle svg.theme-icon-when-light\n display: block\n","// Fonts used by this theme.\n//\n// There are basically two things here -- using the system font stack and\n// defining sizes for various elements in %ages. We could have also used `em`\n// but %age is easier to reason about for me.\n\n@mixin fonts {\n // These are adapted from https://systemfontstack.com/\n --font-stack: -apple-system, BlinkMacSystemFont, Segoe UI, Helvetica, Arial,\n sans-serif, Apple Color Emoji, Segoe UI Emoji;\n --font-stack--monospace: \"SFMono-Regular\", Menlo, Consolas, Monaco,\n Liberation Mono, Lucida Console, monospace;\n\n --font-size--normal: 100%;\n --font-size--small: 87.5%;\n --font-size--small--2: 81.25%;\n --font-size--small--3: 75%;\n --font-size--small--4: 62.5%;\n\n // Sidebar\n --sidebar-caption-font-size: var(--font-size--small--2);\n --sidebar-item-font-size: var(--font-size--small);\n --sidebar-search-input-font-size: var(--font-size--small);\n\n // Table of Contents\n --toc-font-size: var(--font-size--small--3);\n --toc-font-size--mobile: var(--font-size--normal);\n --toc-title-font-size: var(--font-size--small--4);\n\n // Admonitions\n //\n // These aren't defined in terms of %ages, since nesting these is permitted.\n --admonition-font-size: 0.8125rem;\n --admonition-title-font-size: 0.8125rem;\n\n // Code\n --code-font-size: var(--font-size--small--2);\n\n // API\n --api-font-size: var(--font-size--small);\n}\n","// Spacing for various elements on the page\n//\n// If the user wants to tweak things in a certain way, they are permitted to.\n// They also have to deal with the consequences though!\n\n@mixin spacing {\n // Header!\n --header-height: calc(\n var(--sidebar-item-line-height) + 4 * #{var(--sidebar-item-spacing-vertical)}\n );\n --header-padding: 0.5rem;\n\n // Sidebar\n --sidebar-tree-space-above: 1.5rem;\n --sidebar-caption-space-above: 1rem;\n\n --sidebar-item-line-height: 1rem;\n --sidebar-item-spacing-vertical: 0.5rem;\n --sidebar-item-spacing-horizontal: 1rem;\n --sidebar-item-height: calc(\n var(--sidebar-item-line-height) + 2 *#{var(--sidebar-item-spacing-vertical)}\n );\n\n --sidebar-expander-width: var(--sidebar-item-height); // be square\n\n --sidebar-search-space-above: 0.5rem;\n --sidebar-search-input-spacing-vertical: 0.5rem;\n --sidebar-search-input-spacing-horizontal: 0.5rem;\n --sidebar-search-input-height: 1rem;\n --sidebar-search-icon-size: var(--sidebar-search-input-height);\n\n // Table of Contents\n --toc-title-padding: 0.25rem 0;\n --toc-spacing-vertical: 1.5rem;\n --toc-spacing-horizontal: 1.5rem;\n --toc-item-spacing-vertical: 0.4rem;\n --toc-item-spacing-horizontal: 1rem;\n}\n","// Expose theme icons as CSS variables.\n\n$icons: (\n // Adapted from tabler-icons\n // url: https://tablericons.com/\n \"search\":\n url('data:image/svg+xml;charset=utf-8,'),\n // Factored out from mkdocs-material on 24-Aug-2020.\n // url: https://squidfunk.github.io/mkdocs-material/reference/admonitions/\n \"pencil\":\n url('data:image/svg+xml;charset=utf-8,'),\n \"abstract\":\n url('data:image/svg+xml;charset=utf-8,'),\n \"info\":\n url('data:image/svg+xml;charset=utf-8,'),\n \"flame\":\n url('data:image/svg+xml;charset=utf-8,'),\n \"question\":\n url('data:image/svg+xml;charset=utf-8,'),\n \"warning\":\n url('data:image/svg+xml;charset=utf-8,'),\n \"failure\":\n url('data:image/svg+xml;charset=utf-8,'),\n \"spark\":\n url('data:image/svg+xml;charset=utf-8,')\n);\n\n@mixin icons {\n @each $name, $glyph in $icons {\n --icon-#{$name}: #{$glyph};\n }\n}\n","// Admonitions\n\n// Structure of these is:\n// admonition-class: color \"icon-name\";\n//\n// The colors are translated into CSS variables below. The icons are\n// used directly in the main declarations to set the `mask-image` in\n// the title.\n\n// prettier-ignore\n$admonitions: (\n // Each of these has an reST directives for it.\n \"caution\": #ff9100 \"spark\",\n \"warning\": #ff9100 \"warning\",\n \"danger\": #ff5252 \"spark\",\n \"attention\": #ff5252 \"warning\",\n \"error\": #ff5252 \"failure\",\n \"hint\": #00c852 \"question\",\n \"tip\": #00c852 \"info\",\n \"important\": #00bfa5 \"flame\",\n \"note\": #00b0ff \"pencil\",\n \"seealso\": #448aff \"info\",\n \"admonition-todo\": #808080 \"pencil\"\n);\n\n@mixin default-admonition($color, $icon-name) {\n --color-admonition-title: #{$color};\n --color-admonition-title-background: #{rgba($color, 0.2)};\n\n --icon-admonition-default: var(--icon-#{$icon-name});\n}\n\n@mixin default-topic($color, $icon-name) {\n --color-topic-title: #{$color};\n --color-topic-title-background: #{rgba($color, 0.2)};\n\n --icon-topic-default: var(--icon-#{$icon-name});\n}\n\n@mixin admonitions {\n @each $name, $values in $admonitions {\n --color-admonition-title--#{$name}: #{nth($values, 1)};\n --color-admonition-title-background--#{$name}: #{rgba(\n nth($values, 1),\n 0.2\n )};\n }\n}\n","// Colors used throughout this theme.\n//\n// The aim is to give the user more control. Thus, instead of hard-coding colors\n// in various parts of the stylesheet, the approach taken is to define all\n// colors as CSS variables and reusing them in all the places.\n//\n// `colors-dark` depends on `colors` being included at a lower specificity.\n\n@mixin colors {\n --color-problematic: #b30000;\n\n // Base Colors\n --color-foreground-primary: black; // for main text and headings\n --color-foreground-secondary: #5a5c63; // for secondary text\n --color-foreground-muted: #646776; // for muted text\n --color-foreground-border: #878787; // for content borders\n\n --color-background-primary: white; // for content\n --color-background-secondary: #f8f9fb; // for navigation + ToC\n --color-background-hover: #efeff4ff; // for navigation-item hover\n --color-background-hover--transparent: #efeff400;\n --color-background-border: #eeebee; // for UI borders\n --color-background-item: #ccc; // for \"background\" items (eg: copybutton)\n\n // Announcements\n --color-announcement-background: #000000dd;\n --color-announcement-text: #eeebee;\n\n // Brand colors\n --color-brand-primary: #2962ff;\n --color-brand-content: #2a5adf;\n\n // API documentation\n --color-api-background: var(--color-background-hover--transparent);\n --color-api-background-hover: var(--color-background-hover);\n --color-api-overall: var(--color-foreground-secondary);\n --color-api-name: var(--color-problematic);\n --color-api-pre-name: var(--color-problematic);\n --color-api-paren: var(--color-foreground-secondary);\n --color-api-keyword: var(--color-foreground-primary);\n --color-highlight-on-target: #ffffcc;\n\n // Inline code background\n --color-inline-code-background: var(--color-background-secondary);\n\n // Highlighted text (search)\n --color-highlighted-background: #ddeeff;\n --color-highlighted-text: var(--color-foreground-primary);\n\n // GUI Labels\n --color-guilabel-background: #ddeeff80;\n --color-guilabel-border: #bedaf580;\n --color-guilabel-text: var(--color-foreground-primary);\n\n // Admonitions!\n --color-admonition-background: transparent;\n\n //////////////////////////////////////////////////////////////////////////////\n // Everything below this should be one of:\n // - var(...)\n // - *-gradient(...)\n // - special literal values (eg: transparent, none)\n //////////////////////////////////////////////////////////////////////////////\n\n // Tables\n --color-table-header-background: var(--color-background-secondary);\n --color-table-border: var(--color-background-border);\n\n // Cards\n --color-card-border: var(--color-background-secondary);\n --color-card-background: transparent;\n --color-card-marginals-background: var(--color-background-secondary);\n\n // Header\n --color-header-background: var(--color-background-primary);\n --color-header-border: var(--color-background-border);\n --color-header-text: var(--color-foreground-primary);\n\n // Sidebar (left)\n --color-sidebar-background: var(--color-background-secondary);\n --color-sidebar-background-border: var(--color-background-border);\n\n --color-sidebar-brand-text: var(--color-foreground-primary);\n --color-sidebar-caption-text: var(--color-foreground-muted);\n --color-sidebar-link-text: var(--color-foreground-secondary);\n --color-sidebar-link-text--top-level: var(--color-brand-primary);\n\n --color-sidebar-item-background: var(--color-sidebar-background);\n --color-sidebar-item-background--current: var(\n --color-sidebar-item-background\n );\n --color-sidebar-item-background--hover: linear-gradient(\n 90deg,\n var(--color-background-hover--transparent) 0%,\n var(--color-background-hover) var(--sidebar-item-spacing-horizontal),\n var(--color-background-hover) 100%\n );\n\n --color-sidebar-item-expander-background: transparent;\n --color-sidebar-item-expander-background--hover: var(\n --color-background-hover\n );\n\n --color-sidebar-search-text: var(--color-foreground-primary);\n --color-sidebar-search-background: var(--color-background-secondary);\n --color-sidebar-search-background--focus: var(--color-background-primary);\n --color-sidebar-search-border: var(--color-background-border);\n --color-sidebar-search-icon: var(--color-foreground-muted);\n\n // Table of Contents (right)\n --color-toc-background: var(--color-background-primary);\n --color-toc-title-text: var(--color-foreground-muted);\n --color-toc-item-text: var(--color-foreground-secondary);\n --color-toc-item-text--hover: var(--color-foreground-primary);\n --color-toc-item-text--active: var(--color-brand-primary);\n\n // Actual page contents\n --color-content-foreground: var(--color-foreground-primary);\n --color-content-background: transparent;\n\n // Links\n --color-link: var(--color-brand-content);\n --color-link--hover: var(--color-brand-content);\n --color-link-underline: var(--color-background-border);\n --color-link-underline--hover: var(--color-foreground-border);\n}\n\n@mixin colors-dark {\n --color-problematic: #ee5151;\n\n // Base Colors\n --color-foreground-primary: #ffffffcc; // for main text and headings\n --color-foreground-secondary: #9ca0a5; // for secondary text\n --color-foreground-muted: #81868d; // for muted text\n --color-foreground-border: #666666; // for content borders\n\n --color-background-primary: #131416; // for content\n --color-background-secondary: #1a1c1e; // for navigation + ToC\n --color-background-hover: #1e2124ff; // for navigation-item hover\n --color-background-hover--transparent: #1e212400;\n --color-background-border: #303335; // for UI borders\n --color-background-item: #444; // for \"background\" items (eg: copybutton)\n\n // Announcements\n --color-announcement-background: #000000dd;\n --color-announcement-text: #eeebee;\n\n // Brand colors\n --color-brand-primary: #2b8cee;\n --color-brand-content: #368ce2;\n\n // Highlighted text (search)\n --color-highlighted-background: #083563;\n\n // GUI Labels\n --color-guilabel-background: #08356380;\n --color-guilabel-border: #13395f80;\n\n // API documentation\n --color-api-keyword: var(--color-foreground-secondary);\n --color-highlight-on-target: #333300;\n\n // Admonitions\n --color-admonition-background: #18181a;\n\n // Cards\n --color-card-border: var(--color-background-secondary);\n --color-card-background: #18181a;\n --color-card-marginals-background: var(--color-background-hover);\n}\n","// This file contains the styling for making the content throughout the page,\n// including fonts, paragraphs, headings and spacing among these elements.\n\nbody\n font-family: var(--font-stack)\npre,\ncode,\nkbd,\nsamp\n font-family: var(--font-stack--monospace)\n\n// Make fonts look slightly nicer.\nbody\n -webkit-font-smoothing: antialiased\n -moz-osx-font-smoothing: grayscale\n\n// Line height from Bootstrap 4.1\narticle\n line-height: 1.5\n\n//\n// Headings\n//\nh1,\nh2,\nh3,\nh4,\nh5,\nh6\n line-height: 1.25\n font-weight: bold\n\n border-radius: 0.5rem\n margin-top: 0.5rem\n margin-bottom: 0.5rem\n margin-left: -0.5rem\n margin-right: -0.5rem\n padding-left: 0.5rem\n padding-right: 0.5rem\n\n + p\n margin-top: 0\n\nh1\n font-size: 2.5em\n margin-top: 1.75rem\n margin-bottom: 1rem\nh2\n font-size: 2em\n margin-top: 1.75rem\nh3\n font-size: 1.5em\nh4\n font-size: 1.25em\nh5\n font-size: 1.125em\nh6\n font-size: 1em\n\nsmall\n opacity: 75%\n font-size: 80%\n\n// Paragraph\np\n margin-top: 0.5rem\n margin-bottom: 0.75rem\n\n// Horizontal rules\nhr.docutils\n height: 1px\n padding: 0\n margin: 2rem 0\n background-color: var(--color-background-border)\n border: 0\n\n.centered\n text-align: center\n\n// Links\na\n text-decoration: underline\n\n color: var(--color-link)\n text-decoration-color: var(--color-link-underline)\n\n &:hover\n color: var(--color-link--hover)\n text-decoration-color: var(--color-link-underline--hover)\n &.muted-link\n color: inherit\n &:hover\n color: var(--color-link)\n text-decoration-color: var(--color-link-underline--hover)\n","// This file contains the styles for the overall layouting of the documentation\n// skeleton, including the responsive changes as well as sidebar toggles.\n//\n// This is implemented as a mobile-last design, which isn't ideal, but it is\n// reasonably good-enough and I got pretty tired by the time I'd finished this\n// to move the rules around to fix this. Shouldn't take more than 3-4 hours,\n// if you know what you're doing tho.\n\n// HACK: Not all browsers account for the scrollbar width in media queries.\n// This results in horizontal scrollbars in the breakpoint where we go\n// from displaying everything to hiding the ToC. We accomodate for this by\n// adding a bit of padding to the TOC drawer, disabling the horizontal\n// scrollbar and allowing the scrollbars to cover the padding.\n// https://www.456bereastreet.com/archive/201301/media_query_width_and_vertical_scrollbars/\n\n// HACK: Always having the scrollbar visible, prevents certain browsers from\n// causing the content to stutter horizontally between taller-than-viewport and\n// not-taller-than-viewport pages.\n\nhtml\n overflow-x: hidden\n overflow-y: scroll\n scroll-behavior: smooth\n\n.sidebar-scroll, .toc-scroll, article[role=main] *\n // Override Firefox scrollbar style\n scrollbar-width: thin\n scrollbar-color: var(--color-foreground-border) transparent\n\n // Override Chrome scrollbar styles\n &::-webkit-scrollbar\n width: 0.25rem\n height: 0.25rem\n &::-webkit-scrollbar-thumb\n background-color: var(--color-foreground-border)\n border-radius: 0.125rem\n\n//\n// Overalls\n//\nhtml,\nbody\n height: 100%\n color: var(--color-foreground-primary)\n background: var(--color-background-primary)\n\narticle\n color: var(--color-content-foreground)\n background: var(--color-content-background)\n overflow-wrap: break-word\n\n.page\n display: flex\n // fill the viewport for pages with little content.\n min-height: 100%\n\n.mobile-header\n width: 100%\n height: var(--header-height)\n background-color: var(--color-header-background)\n color: var(--color-header-text)\n border-bottom: 1px solid var(--color-header-border)\n\n // Looks like sub-script/super-script have this, and we need this to\n // be \"on top\" of those.\n z-index: 10\n\n // We don't show the header on large screens.\n display: none\n\n // Add shadow when scrolled\n &.scrolled\n border-bottom: none\n box-shadow: 0 0 0.2rem rgba(0, 0, 0, 0.1), 0 0.2rem 0.4rem rgba(0, 0, 0, 0.2)\n\n .header-center\n a\n color: var(--color-header-text)\n text-decoration: none\n\n.main\n display: flex\n flex: 1\n\n// Sidebar (left) also covers the entire left portion of screen.\n.sidebar-drawer\n box-sizing: border-box\n\n border-right: 1px solid var(--color-sidebar-background-border)\n background: var(--color-sidebar-background)\n\n display: flex\n justify-content: flex-end\n // These next two lines took me two days to figure out.\n width: calc((100% - #{$full-width}) / 2 + #{$sidebar-width})\n min-width: $sidebar-width\n\n// Scroll-along sidebars\n.sidebar-container,\n.toc-drawer\n box-sizing: border-box\n width: $sidebar-width\n\n.toc-drawer\n background: var(--color-toc-background)\n // See HACK described on top of this document\n padding-right: 1rem\n\n.sidebar-sticky,\n.toc-sticky\n position: sticky\n top: 0\n height: min(100%, 100vh)\n height: 100vh\n\n display: flex\n flex-direction: column\n\n.sidebar-scroll,\n.toc-scroll\n flex-grow: 1\n flex-shrink: 1\n\n overflow: auto\n scroll-behavior: smooth\n\n// Central items.\n.content\n padding: 0 $content-padding\n width: $content-width\n\n display: flex\n flex-direction: column\n justify-content: space-between\n\n.icon\n display: inline-block\n height: 1rem\n width: 1rem\n svg\n width: 100%\n height: 100%\n\n//\n// Accommodate announcement banner\n//\n.announcement\n background-color: var(--color-announcement-background)\n color: var(--color-announcement-text)\n\n height: var(--header-height)\n display: flex\n align-items: center\n overflow-x: auto\n & + .page\n min-height: calc(100% - var(--header-height))\n\n.announcement-content\n box-sizing: border-box\n padding: 0.5rem\n min-width: 100%\n white-space: nowrap\n text-align: center\n\n a\n color: var(--color-announcement-text)\n text-decoration-color: var(--color-announcement-text)\n\n &:hover\n color: var(--color-announcement-text)\n text-decoration-color: var(--color-link--hover)\n\n////////////////////////////////////////////////////////////////////////////////\n// Toggles for theme\n////////////////////////////////////////////////////////////////////////////////\n.no-js .theme-toggle-container // don't show theme toggle if there's no JS\n display: none\n\n.theme-toggle-container\n vertical-align: middle\n\n.theme-toggle\n cursor: pointer\n border: none\n padding: 0\n background: transparent\n\n.theme-toggle svg\n vertical-align: middle\n height: 1rem\n width: 1rem\n color: var(--color-foreground-primary)\n display: none\n\n.theme-toggle-header\n float: left\n padding: 1rem 0.5rem\n\n////////////////////////////////////////////////////////////////////////////////\n// Toggles for elements\n////////////////////////////////////////////////////////////////////////////////\n.toc-overlay-icon, .nav-overlay-icon\n display: none\n cursor: pointer\n\n .icon\n color: var(--color-foreground-secondary)\n height: 1rem\n width: 1rem\n\n.toc-header-icon, .nav-overlay-icon\n // for when we set display: flex\n justify-content: center\n align-items: center\n\n.toc-content-icon\n height: 1.5rem\n width: 1.5rem\n\n.content-icon-container\n float: right\n display: flex\n margin-top: 1.5rem\n margin-left: 1rem\n margin-bottom: 1rem\n gap: 0.5rem\n\n .edit-this-page svg\n color: inherit\n height: 1rem\n width: 1rem\n\n.sidebar-toggle\n position: absolute\n display: none\n// \n.sidebar-toggle[name=\"__toc\"]\n left: 20px\n.sidebar-toggle:checked\n left: 40px\n// \n\n.overlay\n position: fixed\n top: 0\n width: 0\n height: 0\n\n transition: width 0ms, height 0ms, opacity 250ms ease-out\n\n opacity: 0\n background-color: rgba(0, 0, 0, 0.54)\n.sidebar-overlay\n z-index: 20\n.toc-overlay\n z-index: 40\n\n// Keep things on top and smooth.\n.sidebar-drawer\n z-index: 30\n transition: left 250ms ease-in-out\n.toc-drawer\n z-index: 50\n transition: right 250ms ease-in-out\n\n// Show the Sidebar\n#__navigation:checked\n & ~ .sidebar-overlay\n width: 100%\n height: 100%\n opacity: 1\n & ~ .page\n .sidebar-drawer\n top: 0\n left: 0\n // Show the toc sidebar\n#__toc:checked\n & ~ .toc-overlay\n width: 100%\n height: 100%\n opacity: 1\n & ~ .page\n .toc-drawer\n top: 0\n right: 0\n\n////////////////////////////////////////////////////////////////////////////////\n// Back to top\n////////////////////////////////////////////////////////////////////////////////\n.back-to-top\n text-decoration: none\n\n display: none\n position: fixed\n left: 0\n top: 1rem\n padding: 0.5rem\n padding-right: 0.75rem\n border-radius: 1rem\n font-size: 0.8125rem\n\n background: var(--color-background-primary)\n box-shadow: 0 0.2rem 0.5rem rgba(0, 0, 0, 0.05), #6b728080 0px 0px 1px 0px\n\n z-index: 10\n\n margin-left: 50%\n transform: translateX(-50%)\n svg\n height: 1rem\n width: 1rem\n fill: currentColor\n display: inline-block\n\n span\n margin-left: 0.25rem\n\n .show-back-to-top &\n display: flex\n align-items: center\n\n////////////////////////////////////////////////////////////////////////////////\n// Responsive layouting\n////////////////////////////////////////////////////////////////////////////////\n// Make things a bit bigger on bigger screens.\n@media (min-width: $full-width + $sidebar-width)\n html\n font-size: 110%\n\n@media (max-width: $full-width)\n // Collapse \"toc\" into the icon.\n .toc-content-icon\n display: flex\n .toc-drawer\n position: fixed\n height: 100vh\n top: 0\n right: -$sidebar-width\n border-left: 1px solid var(--color-background-muted)\n .toc-tree\n border-left: none\n font-size: var(--toc-font-size--mobile)\n\n // Accomodate for a changed content width.\n .sidebar-drawer\n width: calc((100% - #{$full-width - $sidebar-width}) / 2 + #{$sidebar-width})\n\n@media (max-width: $full-width - $sidebar-width)\n // Collapse \"navigation\".\n .nav-overlay-icon\n display: flex\n .sidebar-drawer\n position: fixed\n height: 100vh\n width: $sidebar-width\n\n top: 0\n left: -$sidebar-width\n\n // Swap which icon is visible.\n .toc-header-icon\n display: flex\n .toc-content-icon, .theme-toggle-content\n display: none\n .theme-toggle-header\n display: block\n\n // Show the header.\n .mobile-header\n position: sticky\n top: 0\n display: flex\n justify-content: space-between\n align-items: center\n\n .header-left,\n .header-right\n display: flex\n height: var(--header-height)\n padding: 0 var(--header-padding)\n label\n height: 100%\n width: 100%\n user-select: none\n\n .nav-overlay-icon .icon,\n .theme-toggle svg\n height: 1.25rem\n width: 1.25rem\n\n // Add a scroll margin for the content\n :target\n scroll-margin-top: var(--header-height)\n\n // Show back-to-top below the header\n .back-to-top\n top: calc(var(--header-height) + 0.5rem)\n\n // Center the page, and accommodate for the header.\n .page\n flex-direction: column\n justify-content: center\n .content\n margin-left: auto\n margin-right: auto\n\n@media (max-width: $content-width + 2* $content-padding)\n // Content should respect window limits.\n .content\n width: 100%\n overflow-x: auto\n\n@media (max-width: $content-width)\n .content\n padding: 0 $content-padding--small\n // Don't float sidebars to the right.\n article aside.sidebar\n float: none\n width: 100%\n margin: 1rem 0\n","//\n// The design here is strongly inspired by mkdocs-material.\n.admonition, .topic\n margin: 1rem auto\n padding: 0 0.5rem 0.5rem 0.5rem\n\n background: var(--color-admonition-background)\n\n border-radius: 0.2rem\n box-shadow: 0 0.2rem 0.5rem rgba(0, 0, 0, 0.05), 0 0 0.0625rem rgba(0, 0, 0, 0.1)\n\n font-size: var(--admonition-font-size)\n\n overflow: hidden\n page-break-inside: avoid\n\n // First element should have no margin, since the title has it.\n > :nth-child(2)\n margin-top: 0\n\n // Last item should have no margin, since we'll control that w/ padding\n > :last-child\n margin-bottom: 0\n\n.admonition p.admonition-title,\np.topic-title\n position: relative\n margin: 0 -0.5rem 0.5rem\n padding-left: 2rem\n padding-right: .5rem\n padding-top: .4rem\n padding-bottom: .4rem\n\n font-weight: 500\n font-size: var(--admonition-title-font-size)\n line-height: 1.3\n\n // Our fancy icon\n &::before\n content: \"\"\n position: absolute\n left: 0.5rem\n width: 1rem\n height: 1rem\n\n// Default styles\np.admonition-title\n background-color: var(--color-admonition-title-background)\n &::before\n background-color: var(--color-admonition-title)\n mask-image: var(--icon-admonition-default)\n mask-repeat: no-repeat\n\np.topic-title\n background-color: var(--color-topic-title-background)\n &::before\n background-color: var(--color-topic-title)\n mask-image: var(--icon-topic-default)\n mask-repeat: no-repeat\n\n//\n// Variants\n//\n.admonition\n border-left: 0.2rem solid var(--color-admonition-title)\n\n @each $type, $value in $admonitions\n &.#{$type}\n border-left-color: var(--color-admonition-title--#{$type})\n > .admonition-title\n background-color: var(--color-admonition-title-background--#{$type})\n &::before\n background-color: var(--color-admonition-title--#{$type})\n mask-image: var(--icon-#{nth($value, 2)})\n\n.admonition-todo > .admonition-title\n text-transform: uppercase\n","// This file stylizes the API documentation (stuff generated by autodoc). It's\n// deeply nested due to how autodoc structures the HTML without enough classes\n// to select the relevant items.\n\n// API docs!\ndl[class]:not(.option-list):not(.field-list):not(.footnote):not(.glossary):not(.simple)\n // Tweak the spacing of all the things!\n dd\n margin-left: 2rem\n > :first-child\n margin-top: 0.125rem\n > :last-child\n margin-bottom: 0.75rem\n\n // This is used for the arguments\n .field-list\n margin-bottom: 0.75rem\n\n // \"Headings\" (like \"Parameters\" and \"Return\")\n > dt\n text-transform: uppercase\n font-size: var(--font-size--small)\n\n dd:empty\n margin-bottom: 0.5rem\n dd > ul\n margin-left: -1.2rem\n > li\n > p:nth-child(2)\n margin-top: 0\n // When the last-empty-paragraph follows a paragraph, it doesn't need\n // to augument the existing spacing.\n > p + p:last-child:empty\n margin-top: 0\n margin-bottom: 0\n\n // Colorize the elements\n > dt\n color: var(--color-api-overall)\n\n.sig:not(.sig-inline)\n font-weight: bold\n\n font-size: var(--api-font-size)\n font-family: var(--font-stack--monospace)\n\n margin-left: -0.25rem\n margin-right: -0.25rem\n padding-top: 0.25rem\n padding-bottom: 0.25rem\n padding-right: 0.5rem\n\n // These are intentionally em, to properly match the font size.\n padding-left: 3em\n text-indent: -2.5em\n\n border-radius: 0.25rem\n\n background: var(--color-api-background)\n transition: background 100ms ease-out\n\n &:hover\n background: var(--color-api-background-hover)\n\n // adjust the size of the [source] link on the right.\n a.reference\n .viewcode-link\n font-weight: normal\n width: 3.5rem\n\nem.property\n font-style: normal\n &:first-child\n color: var(--color-api-keyword)\n.sig-name\n color: var(--color-api-name)\n.sig-prename\n font-weight: normal\n color: var(--color-api-pre-name)\n.sig-paren\n color: var(--color-api-paren)\n.sig-param\n font-style: normal\n\n.versionmodified\n font-style: italic\ndiv.versionadded, div.versionchanged, div.deprecated\n p\n margin-top: 0.125rem\n margin-bottom: 0.125rem\n\n// Align the [docs] and [source] to the right.\n.viewcode-link, .viewcode-back\n float: right\n text-align: right\n",".line-block\n margin-top: 0.5rem\n margin-bottom: 0.75rem\n .line-block\n margin-top: 0rem\n margin-bottom: 0rem\n padding-left: 1rem\n","// Captions\narticle p.caption,\ntable > caption,\n.code-block-caption\n font-size: var(--font-size--small)\n text-align: center\n\n// Caption above a TOCTree\n.toctree-wrapper.compound\n .caption, :not(.caption) > .caption-text\n font-size: var(--font-size--small)\n text-transform: uppercase\n\n text-align: initial\n margin-bottom: 0\n\n > ul\n margin-top: 0\n margin-bottom: 0\n","// Inline code\ncode.literal, .sig-inline\n background: var(--color-inline-code-background)\n border-radius: 0.2em\n // Make the font smaller, and use padding to recover.\n font-size: var(--font-size--small--2)\n padding: 0.1em 0.2em\n\n pre.literal-block &\n font-size: inherit\n padding: 0\n\n p &\n border: 1px solid var(--color-background-border)\n\n.sig-inline\n font-family: var(--font-stack--monospace)\n\n// Code and Literal Blocks\n$code-spacing-vertical: 0.625rem\n$code-spacing-horizontal: 0.875rem\n\n// Wraps every literal block + line numbers.\ndiv[class*=\" highlight-\"],\ndiv[class^=\"highlight-\"]\n margin: 1em 0\n display: flex\n\n .table-wrapper\n margin: 0\n padding: 0\n\npre\n margin: 0\n padding: 0\n overflow: auto\n\n // Needed to have more specificity than pygments' \"pre\" selector. :(\n article[role=\"main\"] .highlight &\n line-height: 1.5\n\n &.literal-block,\n .highlight &\n font-size: var(--code-font-size)\n padding: $code-spacing-vertical $code-spacing-horizontal\n\n // Make it look like all the other blocks.\n &.literal-block\n margin-top: 1rem\n margin-bottom: 1rem\n\n border-radius: 0.2rem\n background-color: var(--color-code-background)\n color: var(--color-code-foreground)\n\n// All code is always contained in this.\n.highlight\n width: 100%\n border-radius: 0.2rem\n\n // Make line numbers and prompts un-selectable.\n .gp, span.linenos\n user-select: none\n pointer-events: none\n\n // Expand the line-highlighting.\n .hll\n display: block\n margin-left: -$code-spacing-horizontal\n margin-right: -$code-spacing-horizontal\n padding-left: $code-spacing-horizontal\n padding-right: $code-spacing-horizontal\n\n/* Make code block captions be nicely integrated */\n.code-block-caption\n display: flex\n padding: $code-spacing-vertical $code-spacing-horizontal\n\n border-radius: 0.25rem\n border-bottom-left-radius: 0\n border-bottom-right-radius: 0\n font-weight: 300\n border-bottom: 1px solid\n\n background-color: var(--color-code-background)\n color: var(--color-code-foreground)\n border-color: var(--color-background-border)\n\n + div[class]\n margin-top: 0\n pre\n border-top-left-radius: 0\n border-top-right-radius: 0\n\n// When `html_codeblock_linenos_style` is table.\n.highlighttable\n width: 100%\n display: block\n tbody\n display: block\n\n tr\n display: flex\n\n // Line numbers\n td.linenos\n background-color: var(--color-code-background)\n color: var(--color-code-foreground)\n padding: $code-spacing-vertical $code-spacing-horizontal\n padding-right: 0\n border-top-left-radius: 0.2rem\n border-bottom-left-radius: 0.2rem\n\n .linenodiv\n padding-right: $code-spacing-horizontal\n font-size: var(--code-font-size)\n box-shadow: -0.0625rem 0 var(--color-foreground-border) inset\n\n // Actual code\n td.code\n padding: 0\n display: block\n flex: 1\n overflow: hidden\n\n .highlight\n border-top-left-radius: 0\n border-bottom-left-radius: 0\n\n// When `html_codeblock_linenos_style` is inline.\n.highlight\n span.linenos\n display: inline-block\n padding-left: 0\n padding-right: $code-spacing-horizontal\n margin-right: $code-spacing-horizontal\n box-shadow: -0.0625rem 0 var(--color-foreground-border) inset\n","// Inline Footnote Reference\n.footnote-reference\n font-size: var(--font-size--small--4)\n vertical-align: super\n\n// Definition list, listing the content of each note.\n// docutils <= 0.17\ndl.footnote.brackets\n font-size: var(--font-size--small)\n color: var(--color-foreground-secondary)\n\n display: grid\n grid-template-columns: max-content auto\n dt\n margin: 0\n > .fn-backref\n margin-left: 0.25rem\n\n &:after\n content: \":\"\n\n .brackets\n &:before\n content: \"[\"\n &:after\n content: \"]\"\n\n dd\n margin: 0\n padding: 0 1rem\n\n// docutils >= 0.18\naside.footnote\n font-size: var(--font-size--small)\n color: var(--color-foreground-secondary)\n\naside.footnote > span,\ndiv.citation > span\n float: left\n font-weight: 500\n padding-right: 0.25rem\n\naside.footnote > p,\ndiv.citation > p\n margin-left: 2rem\n","//\n// Figures\n//\nimg\n box-sizing: border-box\n max-width: 100%\n height: auto\n\narticle\n figure, .figure\n border-radius: 0.2rem\n\n margin: 0\n :last-child\n margin-bottom: 0\n\n .align-left\n float: left\n clear: left\n margin: 0 1rem 1rem\n\n .align-right\n float: right\n clear: right\n margin: 0 1rem 1rem\n\n .align-default,\n .align-center\n display: block\n text-align: center\n margin-left: auto\n margin-right: auto\n\n // WELL, table needs to be stylised like a table.\n table.align-default\n display: table\n text-align: initial\n",".genindex-jumpbox, .domainindex-jumpbox\n border-top: 1px solid var(--color-background-border)\n border-bottom: 1px solid var(--color-background-border)\n padding: 0.25rem\n\n.genindex-section, .domainindex-section\n h2\n margin-top: 0.75rem\n margin-bottom: 0.5rem\n ul\n margin-top: 0\n margin-bottom: 0\n","ul,\nol\n padding-left: 1.2rem\n\n // Space lists out like paragraphs\n margin-top: 1rem\n margin-bottom: 1rem\n // reduce margins within li.\n li\n > p:first-child\n margin-top: 0.25rem\n margin-bottom: 0.25rem\n\n > p:last-child\n margin-top: 0.25rem\n\n > ul,\n > ol\n margin-top: 0.5rem\n margin-bottom: 0.5rem\n\nol\n &.arabic\n list-style: decimal\n &.loweralpha\n list-style: lower-alpha\n &.upperalpha\n list-style: upper-alpha\n &.lowerroman\n list-style: lower-roman\n &.upperroman\n list-style: upper-roman\n\n// Don't space lists out when they're \"simple\" or in a `.. toctree::`\n.simple,\n.toctree-wrapper\n li\n > ul,\n > ol\n margin-top: 0\n margin-bottom: 0\n\n// Definition Lists\n.field-list,\n.option-list,\ndl:not([class]),\ndl.simple,\ndl.footnote,\ndl.glossary\n dt\n font-weight: 500\n margin-top: 0.25rem\n + dt\n margin-top: 0\n\n .classifier::before\n content: \":\"\n margin-left: 0.2rem\n margin-right: 0.2rem\n\n dd\n > p:first-child,\n ul\n margin-top: 0.125rem\n\n ul\n margin-bottom: 0.125rem\n",".math-wrapper\n width: 100%\n overflow-x: auto\n\ndiv.math\n position: relative\n text-align: center\n\n .headerlink,\n &:focus .headerlink\n display: none\n\n &:hover .headerlink\n display: inline-block\n\n span.eqno\n position: absolute\n right: 0.5rem\n top: 50%\n transform: translate(0, -50%)\n z-index: 1\n","// Abbreviations\nabbr[title]\n cursor: help\n\n// \"Problematic\" content, as identified by Sphinx\n.problematic\n color: var(--color-problematic)\n\n// Keyboard / Mouse \"instructions\"\nkbd:not(.compound)\n margin: 0 0.2rem\n padding: 0 0.2rem\n border-radius: 0.2rem\n border: 1px solid var(--color-foreground-border)\n color: var(--color-foreground-primary)\n vertical-align: text-bottom\n\n font-size: var(--font-size--small--3)\n display: inline-block\n\n box-shadow: 0 0.0625rem 0 rgba(0, 0, 0, 0.2), inset 0 0 0 0.125rem var(--color-background-primary)\n\n background-color: var(--color-background-secondary)\n\n// Blockquote\nblockquote\n border-left: 4px solid var(--color-background-border)\n background: var(--color-background-secondary)\n\n margin-left: 0\n margin-right: 0\n padding: 0.5rem 1rem\n\n .attribution\n font-weight: 600\n text-align: right\n\n &.pull-quote,\n &.highlights\n font-size: 1.25em\n\n &.epigraph,\n &.pull-quote\n border-left-width: 0\n border-radius: 0.5rem\n\n &.highlights\n border-left-width: 0\n background: transparent\n\n// Center align embedded-in-text images\np .reference img\n vertical-align: middle\n","p.rubric\n line-height: 1.25\n font-weight: bold\n font-size: 1.125em\n\n // For Numpy-style documentation that's got rubrics within it.\n // https://github.com/pradyunsg/furo/discussions/505\n dd &\n line-height: inherit\n font-weight: inherit\n\n font-size: var(--font-size--small)\n text-transform: uppercase\n","article .sidebar\n float: right\n clear: right\n width: 30%\n\n margin-left: 1rem\n margin-right: 0\n\n border-radius: 0.2rem\n background-color: var(--color-background-secondary)\n border: var(--color-background-border) 1px solid\n\n > *\n padding-left: 1rem\n padding-right: 1rem\n\n > ul, > ol // lists need additional padding, because bullets.\n padding-left: 2.2rem\n\n .sidebar-title\n margin: 0\n padding: 0.5rem 1rem\n border-bottom: var(--color-background-border) 1px solid\n\n font-weight: 500\n\n// TODO: subtitle\n// TODO: dedicated variables?\n",".table-wrapper\n width: 100%\n overflow-x: auto\n margin-top: 1rem\n margin-bottom: 0.5rem\n padding: 0.2rem 0.2rem 0.75rem\n\ntable.docutils\n border-radius: 0.2rem\n border-spacing: 0\n border-collapse: collapse\n\n box-shadow: 0 0.2rem 0.5rem rgba(0, 0, 0, 0.05), 0 0 0.0625rem rgba(0, 0, 0, 0.1)\n\n th\n background: var(--color-table-header-background)\n\n td,\n th\n // Space things out properly\n padding: 0 0.25rem\n\n // Get the borders looking just-right.\n border-left: 1px solid var(--color-table-border)\n border-right: 1px solid var(--color-table-border)\n border-bottom: 1px solid var(--color-table-border)\n\n p\n margin: 0.25rem\n\n &:first-child\n border-left: none\n &:last-child\n border-right: none\n\n // MyST-parser tables set these classes for control of column alignment\n &.text-left\n text-align: left\n &.text-right\n text-align: right\n &.text-center\n text-align: center\n",":target\n scroll-margin-top: 0.5rem\n\n@media (max-width: $full-width - $sidebar-width)\n :target\n scroll-margin-top: calc(0.5rem + var(--header-height))\n\n // When a heading is selected\n section > span:target\n scroll-margin-top: calc(0.8rem + var(--header-height))\n\n// Permalinks\n.headerlink\n font-weight: 100\n user-select: none\n\nh1,\nh2,\nh3,\nh4,\nh5,\nh6,\ndl dt,\np.caption,\nfigcaption p,\ntable > caption,\n.code-block-caption\n > .headerlink\n margin-left: 0.5rem\n visibility: hidden\n &:hover > .headerlink\n visibility: visible\n\n // Don't change to link-like, if someone adds the contents directive.\n > .toc-backref\n color: inherit\n text-decoration-line: none\n\n// Figure and table captions are special.\nfigure:hover > figcaption > p > .headerlink,\ntable:hover > caption > .headerlink\n visibility: visible\n\n:target >, // Regular section[id] style anchors\nspan:target ~ // Non-regular span[id] style \"extra\" anchors\n h1,\n h2,\n h3,\n h4,\n h5,\n h6\n &:nth-of-type(1)\n background-color: var(--color-highlight-on-target)\n // .headerlink\n // visibility: visible\n code.literal\n background-color: transparent\n\ntable:target > caption,\nfigure:target\n background-color: var(--color-highlight-on-target)\n\n// Inline page contents\n.this-will-duplicate-information-and-it-is-still-useful-here li :target\n background-color: var(--color-highlight-on-target)\n\n// Code block permalinks\n.literal-block-wrapper:target .code-block-caption\n background-color: var(--color-highlight-on-target)\n\n// When a definition list item is selected\n//\n// There isn't really an alternative to !important here, due to the\n// high-specificity of API documentation's selector.\ndt:target\n background-color: var(--color-highlight-on-target) !important\n\n// When a footnote reference is selected\n.footnote > dt:target + dd,\n.footnote-reference:target\n background-color: var(--color-highlight-on-target)\n",".guilabel\n background-color: var(--color-guilabel-background)\n border: 1px solid var(--color-guilabel-border)\n color: var(--color-guilabel-text)\n\n padding: 0 0.3em\n border-radius: 0.5em\n font-size: 0.9em\n","// This file contains the styles used for stylizing the footer that's shown\n// below the content.\n\nfooter\n font-size: var(--font-size--small)\n display: flex\n flex-direction: column\n\n margin-top: 2rem\n\n// Bottom of page information\n.bottom-of-page\n display: flex\n align-items: center\n justify-content: space-between\n\n margin-top: 1rem\n padding-top: 1rem\n padding-bottom: 1rem\n\n color: var(--color-foreground-secondary)\n border-top: 1px solid var(--color-background-border)\n\n line-height: 1.5\n\n @media (max-width: $content-width)\n text-align: center\n flex-direction: column-reverse\n gap: 0.25rem\n\n .left-details\n font-size: var(--font-size--small)\n\n .right-details\n display: flex\n flex-direction: column\n gap: 0.25rem\n text-align: right\n\n .icons\n display: flex\n justify-content: flex-end\n gap: 0.25rem\n font-size: 1rem\n\n a\n text-decoration: none\n\n svg,\n img\n font-size: 1.125rem\n height: 1em\n width: 1em\n\n// Next/Prev page information\n.related-pages\n a\n display: flex\n align-items: center\n\n text-decoration: none\n &:hover .page-info .title\n text-decoration: underline\n color: var(--color-link)\n text-decoration-color: var(--color-link-underline)\n\n svg.furo-related-icon,\n svg.furo-related-icon > use\n flex-shrink: 0\n\n color: var(--color-foreground-border)\n\n width: 0.75rem\n height: 0.75rem\n margin: 0 0.5rem\n\n &.next-page\n max-width: 50%\n\n float: right\n clear: right\n text-align: right\n\n &.prev-page\n max-width: 50%\n\n float: left\n clear: left\n\n svg\n transform: rotate(180deg)\n\n.page-info\n display: flex\n flex-direction: column\n overflow-wrap: anywhere\n\n .next-page &\n align-items: flex-end\n\n .context\n display: flex\n align-items: center\n\n padding-bottom: 0.1rem\n\n color: var(--color-foreground-muted)\n font-size: var(--font-size--small)\n text-decoration: none\n","// This file contains the styles for the contents of the left sidebar, which\n// contains the navigation tree, logo, search etc.\n\n////////////////////////////////////////////////////////////////////////////////\n// Brand on top of the scrollable tree.\n////////////////////////////////////////////////////////////////////////////////\n.sidebar-brand\n display: flex\n flex-direction: column\n flex-shrink: 0\n\n padding: var(--sidebar-item-spacing-vertical) var(--sidebar-item-spacing-horizontal)\n text-decoration: none\n\n.sidebar-brand-text\n color: var(--color-sidebar-brand-text)\n overflow-wrap: break-word\n margin: var(--sidebar-item-spacing-vertical) 0\n font-size: 1.5rem\n\n.sidebar-logo-container\n margin: var(--sidebar-item-spacing-vertical) 0\n\n.sidebar-logo\n margin: 0 auto\n display: block\n max-width: 100%\n\n////////////////////////////////////////////////////////////////////////////////\n// Search\n////////////////////////////////////////////////////////////////////////////////\n.sidebar-search-container\n display: flex\n align-items: center\n margin-top: var(--sidebar-search-space-above)\n\n position: relative\n\n background: var(--color-sidebar-search-background)\n &:hover,\n &:focus-within\n background: var(--color-sidebar-search-background--focus)\n\n &::before\n content: \"\"\n position: absolute\n left: var(--sidebar-item-spacing-horizontal)\n width: var(--sidebar-search-icon-size)\n height: var(--sidebar-search-icon-size)\n\n background-color: var(--color-sidebar-search-icon)\n mask-image: var(--icon-search)\n\n.sidebar-search\n box-sizing: border-box\n\n border: none\n border-top: 1px solid var(--color-sidebar-search-border)\n border-bottom: 1px solid var(--color-sidebar-search-border)\n\n padding-top: var(--sidebar-search-input-spacing-vertical)\n padding-bottom: var(--sidebar-search-input-spacing-vertical)\n padding-right: var(--sidebar-search-input-spacing-horizontal)\n padding-left: calc(var(--sidebar-item-spacing-horizontal) + var(--sidebar-search-input-spacing-horizontal) + var(--sidebar-search-icon-size))\n\n width: 100%\n\n color: var(--color-sidebar-search-foreground)\n background: transparent\n z-index: 10\n\n &:focus\n outline: none\n\n &::placeholder\n font-size: var(--sidebar-search-input-font-size)\n\n//\n// Hide Search Matches link\n//\n#searchbox .highlight-link\n padding: var(--sidebar-item-spacing-vertical) var(--sidebar-item-spacing-horizontal) 0\n margin: 0\n text-align: center\n\n a\n color: var(--color-sidebar-search-icon)\n font-size: var(--font-size--small--2)\n\n////////////////////////////////////////////////////////////////////////////////\n// Structure/Skeleton of the navigation tree (left)\n////////////////////////////////////////////////////////////////////////////////\n.sidebar-tree\n font-size: var(--sidebar-item-font-size)\n margin-top: var(--sidebar-tree-space-above)\n margin-bottom: var(--sidebar-item-spacing-vertical)\n\n ul\n padding: 0\n margin-top: 0\n margin-bottom: 0\n\n display: flex\n flex-direction: column\n\n list-style: none\n\n li\n position: relative\n margin: 0\n\n > ul\n margin-left: var(--sidebar-item-spacing-horizontal)\n\n .icon\n color: var(--color-sidebar-link-text)\n\n .reference\n box-sizing: border-box\n color: var(--color-sidebar-link-text)\n\n // Fill the parent.\n display: inline-block\n line-height: var(--sidebar-item-line-height)\n text-decoration: none\n\n // Don't allow long words to cause wrapping.\n overflow-wrap: anywhere\n\n height: 100%\n width: 100%\n\n padding: var(--sidebar-item-spacing-vertical) var(--sidebar-item-spacing-horizontal)\n\n &:hover\n background: var(--color-sidebar-item-background--hover)\n\n // Add a nice little \"external-link\" arrow here.\n &.external::after\n content: url('data:image/svg+xml,')\n margin: 0 0.25rem\n vertical-align: middle\n color: var(--color-sidebar-link-text)\n\n // Make the current page reference bold.\n .current-page > .reference\n font-weight: bold\n\n label\n position: absolute\n top: 0\n right: 0\n height: var(--sidebar-item-height)\n width: var(--sidebar-expander-width)\n\n cursor: pointer\n user-select: none\n\n display: flex\n justify-content: center\n align-items: center\n\n .caption, :not(.caption) > .caption-text\n font-size: var(--sidebar-caption-font-size)\n color: var(--color-sidebar-caption-text)\n\n font-weight: bold\n text-transform: uppercase\n\n margin: var(--sidebar-caption-space-above) 0 0 0\n padding: var(--sidebar-item-spacing-vertical) var(--sidebar-item-spacing-horizontal)\n\n // If it has children, add a bit more padding to wrap the content to avoid\n // overlapping with the