metatensor · PicoCentauri · Nov 29, 2023 · Nov 29, 2023 · Nov 29, 2023 · Nov 29, 2023
diff --git a/MANIFEST.in b/MANIFEST.in
@@ -1,3 +1,14 @@
-include pyproject.toml
+graft src
+
 include LICENSE
-include VERSION
+include README.md
+
+prune docs
+prune tests
+prune .github
+prune .tox
+
+exclude .gitignore
+exclude tox.ini
+
+global-exclude *.py[cod] __pycache__/* *.so *.dylib
diff --git a/VERSION b/VERSION
diff --git a/metatensor_models/__init__.py → bin/__init__.py b/metatensor_models/__init__.py → bin/__init__.py
diff --git a/bin/eval-metatensor-model.py b/bin/eval-metatensor-model.py
@@ -0,0 +1 @@
+print("eval")
diff --git a/bin/export-metatensor-model.py b/bin/export-metatensor-model.py
@@ -0,0 +1 @@
+print("export")
diff --git a/bin/train-metatensor-model.py b/bin/train-metatensor-model.py
@@ -0,0 +1 @@
+print("train")
diff --git a/metatensor_models/kernel/__init__.py b/metatensor_models/kernel/__init__.py
diff --git a/metatensor_models/kernel/example/__init__.py b/metatensor_models/kernel/example/__init__.py
diff --git a/metatensor_models/kernel/example/example.py b/metatensor_models/kernel/example/example.py
diff --git a/metatensor_models/kernel/example/train_example.py b/metatensor_models/kernel/example/train_example.py
diff --git a/metatensor_models/kernel/kernel.py b/metatensor_models/kernel/kernel.py
diff --git a/metatensor_models/linear/__init__.py b/metatensor_models/linear/__init__.py
diff --git a/metatensor_models/linear/example/__init__.py b/metatensor_models/linear/example/__init__.py
diff --git a/metatensor_models/linear/example/example.py b/metatensor_models/linear/example/example.py
diff --git a/metatensor_models/linear/example/train_example.py b/metatensor_models/linear/example/train_example.py
diff --git a/metatensor_models/linear/linear.py b/metatensor_models/linear/linear.py
diff --git a/metatensor_models/nn/__init__.py b/metatensor_models/nn/__init__.py
diff --git a/metatensor_models/nn/example/__init__.py b/metatensor_models/nn/example/__init__.py
diff --git a/metatensor_models/nn/example/example.py b/metatensor_models/nn/example/example.py
diff --git a/metatensor_models/nn/example/train_example.py b/metatensor_models/nn/example/train_example.py
diff --git a/metatensor_models/nn/nn.py b/metatensor_models/nn/nn.py
diff --git a/pyproject.toml b/pyproject.toml
@@ -1,5 +1,5 @@
 [project]
-name = "metatensor-models"
+name = "metatensor_models"
 dynamic = ["version"]
 requires-python = ">=3.7"
 
@@ -11,6 +11,7 @@ authors = [
 ]
 
 dependencies = [
+    "ase",
     "torch",
     "metatensor-core",
     "metatensor-torch"
@@ -40,15 +41,46 @@ classifiers = [
 repository = "https://github.com/lab-cosmo/metatensor-models"
 # changelog = "TODO"
 
+[project.scripts]
+maicos = "maicos.__main__:main"
+
 ### ======================================================================== ###
 
 [build-system]
 requires = [
-    "setuptools >=68",
+    "setuptools >= 68",
+    "wheel",
 ]
 build-backend = "setuptools.build_meta"
 
-### ======================================================================== ###
+[project.optional-dependencies]
+soap-bpnn = [
+    "rascaline-torch @ git+https://github.com/luthaf/rascaline#subdirectory=python/rascaline-torch",
+]
+
+[tool.setuptools.packages.find]
+where = ["src", "bin"]
+
+[tool.setuptools.dynamic]
+version = {attr = "metatensor_models.__version__"}
+
+[tool.coverage.report]
+include = [
+    "src/metatensor_models/*"
+]
+
+[tool.coverage.xml]
+output = 'tests/coverage.xml'
+
 [tool.pytest.ini_options]
 python_files = ["*.py"]
 testpaths = ["tests"]
+
+[tool.isort]
+skip = "__init__.py"
+profile = "black"
+line_length = 88
+indent = 4
+include_trailing_comma = true
+lines_after_imports = 2
+known_first_party = "metatensor_models"
diff --git a/setup.py b/setup.py
diff --git a/src/metatensor_models/__init__.py b/src/metatensor_models/__init__.py
@@ -0,0 +1 @@
+__version__ = "0.0.0-dev"
diff --git a/tests/init.py b/tests/init.py
@@ -0,0 +1,5 @@
+import metatensor_models
+
+
+def test_version_exists():
+    metatensor_models.__version__
diff --git a/tests/test_kernel.py b/tests/test_kernel.py
diff --git a/tests/test_linear.py b/tests/test_linear.py
diff --git a/tests/test_nn.py b/tests/test_nn.py
diff --git a/tox.ini b/tox.ini
@@ -4,11 +4,12 @@ min_version = 4.0
 # execute `tox` in the command-line without anything else
 envlist =
     lint
-    python-tests
+    build
+    tests
 
 [testenv]
 passenv = *
-lint_folders = "{toxinidir}/metatensor_models" "{toxinidir}/setup.py"
+lint_folders = "{toxinidir}/src"
 
 [testenv:lint]
 # this environement lints the Python code with flake8 (code linter), black (code
@@ -41,34 +42,43 @@ commands =
     black {[testenv]lint_folders}
     blackdoc {[testenv]lint_folders}
 
-[testenv:python-tests]
+[testenv:tests]
+description = Run basic package tests with pytest (not the architectures)
 passenv = *
 deps =
     pytest
 
 commands =
     pytest --import-mode=append {posargs}
 
+[testenv:soap-bpnn]
+passenv = *
+deps =
+    pytest
+
+commands =
+    echo "success"
+
 [testenv:build-python]
 # this environement makes sure one can build sdist and wheels for Python
 deps =
     setuptools
     wheel
     cmake
     twine
+    build
 
 allowlist_externals =
     bash
 
 commands =
     # check building sdist and wheels from a checkout
-    python setup.py sdist
-    python setup.py bdist_wheel
+    python -m build
     twine check dist/*.tar.gz
     twine check dist/*.whl
 
     # check building wheels from the sdist
-    bash -c "python -m pip wheel --verbose dist/metatensor-models-*.tar.gz -w dist/test"
+    bash -c "python -m pip wheel --verbose dist/metatensor_models-*.tar.gz -w dist/test"
 
 [flake8]
 # longer lines for compatibility with other linters