Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

adding fssh feature to pysurf #9

Open
wants to merge 88 commits into
base: master
Choose a base branch
from
Open

adding fssh feature to pysurf #9

wants to merge 88 commits into from

Commits on Oct 26, 2023

  1. adding fssh feature to pysurf

    Edison Salazar Quezada committed Oct 26, 2023
    Configuration menu
    Copy the full SHA
    fcb214b View commit details
    Browse the repository at this point in the history

Commits on Oct 30, 2023

  1. Updating energy parameter

    Edison Salazar Quezada committed Oct 30, 2023
    Configuration menu
    Copy the full SHA
    e1d11ff View commit details
    Browse the repository at this point in the history

  2. Updating to write geometry format of BAGEL

    Edison Salazar Quezada committed Oct 30, 2023
    Configuration menu
    Copy the full SHA
    fa7908c View commit details
    Browse the repository at this point in the history

Commits on Nov 1, 2023

  1. Update README.rst 

    Extension for FSSH
    @gatox
    gatox authored Nov 1, 2023
    Configuration menu
    Copy the full SHA
    4a26ce8 View commit details
    Browse the repository at this point in the history

  2. Update README.rst

    @gatox
    gatox authored Nov 1, 2023
    Configuration menu
    Copy the full SHA
    7a1b7f9 View commit details
    Browse the repository at this point in the history

  3. Revert "Update README.rst" 

    This reverts commit 7a1b7f9.
    Edison Salazar Quezada committed Nov 1, 2023
    Configuration menu
    Copy the full SHA
    956516f View commit details
    Browse the repository at this point in the history

  4. Revert "Update README.rst" 

    This reverts commit 4a26ce8.
    Edison Salazar Quezada committed Nov 1, 2023
    Configuration menu
    Copy the full SHA
    4ee6b36 View commit details
    Browse the repository at this point in the history

  5. Removing old scripts for setup_propagation and qchem interface

    Edison Salazar Quezada committed Nov 1, 2023
    Configuration menu
    Copy the full SHA
    98969f9 View commit details
    Browse the repository at this point in the history

  6. Merge pull request #1 from gatox/old_branch 

    Old branch
    @gatox
    gatox authored Nov 1, 2023
    Configuration menu
    Copy the full SHA
    d7c2aa9 View commit details
    Browse the repository at this point in the history

Commits on Nov 10, 2023

  1. The charge and multiplicity are provided by the user

    Edison Salazar Quezada committed Nov 10, 2023
    Configuration menu
    Copy the full SHA
    0c8a698 View commit details
    Browse the repository at this point in the history

  2. Merge pull request #2 from gatox/old_branch 

    The charge and multiplicity are provided by the user
    @gatox
    gatox authored Nov 10, 2023
    Configuration menu
    Copy the full SHA
    5736e72 View commit details
    Browse the repository at this point in the history

Commits on Nov 13, 2023

  1. Adding substeps via interpolation in the electronic propagator

    Edison Salazar Quezada committed Nov 13, 2023
    Configuration menu
    Copy the full SHA
    ed68780 View commit details
    Browse the repository at this point in the history

  2. Merge pull request #3 from gatox/old_branch 

    Interpolator
    @gatox
    gatox authored Nov 13, 2023
    Configuration menu
    Copy the full SHA
    0985276 View commit details
    Browse the repository at this point in the history

Commits on Nov 21, 2023

  1. Changing the function for interpolation, there was an error

    Edison Salazar Quezada committed Nov 21, 2023
    Configuration menu
    Copy the full SHA
    bfd2ed5 View commit details
    Browse the repository at this point in the history

  2. Merge pull request #4 from gatox/old_branch 

    Changing the function for interpolation, there was an error
    @gatox
    gatox authored Nov 21, 2023
    Configuration menu
    Copy the full SHA
    3f99e6b View commit details
    Browse the repository at this point in the history

  3. Removing some unnecessary lines of code

    Edison Salazar Quezada committed Nov 21, 2023
    Configuration menu
    Copy the full SHA
    4b3f657 View commit details
    Browse the repository at this point in the history

  4. Merge pull request #5 from gatox/old_branch 

    Removing some unnecessary lines of code
    @gatox
    gatox authored Nov 21, 2023
    Configuration menu
    Copy the full SHA
    83e9101 View commit details
    Browse the repository at this point in the history

Commits on Nov 22, 2023

  1. Changing the zero matrix to the identity matrix for the loop

    Edison Salazar Quezada committed Nov 22, 2023
    Configuration menu
    Copy the full SHA
    bd60375 View commit details
    Browse the repository at this point in the history

  2. Merge pull request #6 from gatox/old_branch 

    Changing the zero matrix to the identity matrix for the loop
    @gatox
    gatox authored Nov 22, 2023
    Configuration menu
    Copy the full SHA
    00d4350 View commit details
    Browse the repository at this point in the history

Commits on Nov 27, 2023

  1. Merge pull request #7 from MFSJMenger/master 

    Updating changes in pysurf to pysurf_fssh
    @gatox
    gatox authored Nov 27, 2023
    Configuration menu
    Copy the full SHA
    4baf2c5 View commit details
    Browse the repository at this point in the history

Commits on Mar 12, 2024

  1. Adding a new feature to run LZ with nacs when there is a hop to resca… 

    …le the velocity
    Edison Salazar committed Mar 12, 2024
    Configuration menu
    Copy the full SHA
    4761499 View commit details
    Browse the repository at this point in the history

  2. Merge pull request #8 from gatox/old_branch 

    New feature for LZ with NACs
    @gatox
    gatox authored Mar 12, 2024
    Configuration menu
    Copy the full SHA
    5778e50 View commit details
    Browse the repository at this point in the history

Commits on Mar 22, 2024

  1. Update^Cubmit calculations

    Edison Salazar Quezada committed Mar 22, 2024
    Configuration menu
    Copy the full SHA
    b11b162 View commit details
    Browse the repository at this point in the history

  2. Merge pull request #9 from gatox/old_branch 

    Updating submit calculations
    @gatox
    gatox authored Mar 22, 2024
    Configuration menu
    Copy the full SHA
    d18c53e View commit details
    Browse the repository at this point in the history

Commits on Mar 27, 2024

  1. Changing to use the LZSH implemented in FSSH plugin

    Edison Salazar Quezada committed Mar 27, 2024
    Configuration menu
    Copy the full SHA
    4218e63 View commit details
    Browse the repository at this point in the history

  2. Merge pull request #10 from gatox/old_branch 

    Adding a change to use the LZSH implemented in FSSH plugin only
    @gatox
    gatox authored Mar 27, 2024
    Configuration menu
    Copy the full SHA
    a57c0b9 View commit details
    Browse the repository at this point in the history

Commits on Apr 3, 2024

  1. Updating saoovqe interface and setup propagation

    Edison Salazar Quezada committed Apr 3, 2024
    Configuration menu
    Copy the full SHA
    3957b0a View commit details
    Browse the repository at this point in the history

  2. Merge pull request #11 from gatox/old_branch 

    Updating saoovqe interface and setup propagation
    @gatox
    gatox authored Apr 3, 2024
    Configuration menu
    Copy the full SHA
    9ca32a1 View commit details
    Browse the repository at this point in the history

Commits on Apr 4, 2024

  1. Adding a required file for documentation

    @gatox
    gatox committed Apr 4, 2024
    Configuration menu
    Copy the full SHA
    68ab1a4 View commit details
    Browse the repository at this point in the history

  2. Merge pull request #12 from gatox/old_branch 

    Adding a required file for documentation
    @gatox
    gatox authored Apr 4, 2024
    Configuration menu
    Copy the full SHA
    f1977cb View commit details
    Browse the repository at this point in the history

  3. Update README.rst

    @gatox
    gatox authored Apr 4, 2024
    Configuration menu
    Copy the full SHA
    71f7b9c View commit details
    Browse the repository at this point in the history

  4. Update README.rst

    @gatox
    gatox authored Apr 4, 2024
    Configuration menu
    Copy the full SHA
    794378f View commit details
    Browse the repository at this point in the history

  5. Merge pull request #13 from gatox/old_branch 

    Old branch
    @gatox
    gatox authored Apr 4, 2024
    Configuration menu
    Copy the full SHA
    1997e7d View commit details
    Browse the repository at this point in the history

Commits on Apr 12, 2024

  1. Implementing coupled trajectory scheme

    @gatox
    gatox committed Apr 12, 2024
    Configuration menu
    Copy the full SHA
    e976658 View commit details
    Browse the repository at this point in the history

  2. Planing

    @gatox
    gatox committed Apr 12, 2024
    Configuration menu
    Copy the full SHA
    3123dda View commit details
    Browse the repository at this point in the history

  3. Basic scheme of coupled trajectories

    @gatox
    gatox committed Apr 12, 2024
    Configuration menu
    Copy the full SHA
    89d2af3 View commit details
    Browse the repository at this point in the history

  4. Merge pull request #14 from gatox/old_branch 

    Adding a required file for documentation
    @gatox
    gatox authored Apr 12, 2024
    Configuration menu
    Copy the full SHA
    b788f95 View commit details
    Browse the repository at this point in the history

Commits on Apr 24, 2024

  1. Adding Zhu-Nakamura formula (starting)

    @gatox
    gatox committed Apr 24, 2024
    Configuration menu
    Copy the full SHA
    41da1f2 View commit details
    Browse the repository at this point in the history

Commits on May 1, 2024

  1. Adjusting to run with saoovqe

    Edison Salazar authored and Edison Salazar committed May 1, 2024
    Configuration menu
    Copy the full SHA
    0ddbc82 View commit details
    Browse the repository at this point in the history

  2. Merge pull request #15 from gatox/qc_branch 

    Adjusting pysurf to use saoovqe
    @gatox
    gatox authored May 1, 2024
    Configuration menu
    Copy the full SHA
    42ad070 View commit details
    Browse the repository at this point in the history

Commits on May 16, 2024

  1. Adding Zhu-Nakamura formula (starting)

    @gatox
    gatox committed May 16, 2024
    Configuration menu
    Copy the full SHA
    f2a5284 View commit details
    Browse the repository at this point in the history

  2. Updating changes

    @gatox
    gatox committed May 16, 2024
    Configuration menu
    Copy the full SHA
    4f15f40 View commit details
    Browse the repository at this point in the history

  3. Merge branch 'ct_old_branch' of https://github.com/gatox/pysurf_fssh … 

    …into ct_old_branch
    @gatox
    gatox committed May 16, 2024
    Configuration menu
    Copy the full SHA
    76758d6 View commit details
    Browse the repository at this point in the history

Commits on May 24, 2024

  1. Adding a factor to rescale the kinetic energy based on the number of … 

    …vibrational degrees of freedom
    @gatox
    gatox committed May 24, 2024
    Configuration menu
    Copy the full SHA
    43d3179 View commit details
    Browse the repository at this point in the history

  2. Increasing the default variance value from 10^-5 to 10^-20

    @gatox
    gatox committed May 24, 2024
    Configuration menu
    Copy the full SHA
    67a2598 View commit details
    Browse the repository at this point in the history

  3. Merge pull request #17 from gatox/ct_old_branch 

    Increasing the default variance value from 10^-5 to 10^-20
    @gatox
    gatox authored May 24, 2024
    Configuration menu
    Copy the full SHA
    9a039b6 View commit details
    Browse the repository at this point in the history

Commits on May 28, 2024

  1. Adding flags to select noise in different parts of the SAOOVQE code. … 

    …Also, it is added the initial parameter values after the first md_iteration
    @gatox
    gatox committed May 28, 2024
    Configuration menu
    Copy the full SHA
    cc09e51 View commit details
    Browse the repository at this point in the history

  2. Adding new sbatch script to run with ibIntel partition

    @gatox
    gatox committed May 28, 2024
    Configuration menu
    Copy the full SHA
    3344def View commit details
    Browse the repository at this point in the history

Commits on Jun 5, 2024

  1. Implementing the Nose-Hoover thermostat

    @gatox
    gatox committed Jun 5, 2024
    Configuration menu
    Copy the full SHA
    d9193c4 View commit details
    Browse the repository at this point in the history

Commits on Jun 6, 2024

  1. Fixing some functions

    @gatox
    gatox committed Jun 6, 2024
    Configuration menu
    Copy the full SHA
    224d932 View commit details
    Browse the repository at this point in the history

Commits on Jun 11, 2024

  1. Changing an issue related to the type of variable used in noise flags

    @gatox
    gatox committed Jun 11, 2024
    Configuration menu
    Copy the full SHA
    73ac1e9 View commit details
    Browse the repository at this point in the history

Commits on Jul 9, 2024

  1. Add files via upload

    @gatox
    gatox authored Jul 9, 2024
    Configuration menu
    Copy the full SHA
    2c4f4cd View commit details
    Browse the repository at this point in the history

  2. Add files via upload

    @gatox
    gatox authored Jul 9, 2024
    Configuration menu
    Copy the full SHA
    890cc77 View commit details
    Browse the repository at this point in the history

  3. Update README.rst

    @gatox
    gatox authored Jul 9, 2024
    Configuration menu
    Copy the full SHA
    8bb1237 View commit details
    Browse the repository at this point in the history

  4. Merge pull request #22 from gatox/gatox-patch-1 

    Update README.rst
    @gatox
    gatox authored Jul 9, 2024
    Configuration menu
    Copy the full SHA
    f1c10fc View commit details
    Browse the repository at this point in the history

  5. Update README.rst

    @gatox
    gatox authored Jul 9, 2024
    Configuration menu
    Copy the full SHA
    e75b913 View commit details
    Browse the repository at this point in the history

  6. Merge pull request #23 from gatox/gatox-patch-2 

    Update README.rst
    @gatox
    gatox authored Jul 9, 2024
    Configuration menu
    Copy the full SHA
    a29a61c View commit details
    Browse the repository at this point in the history

  7. Update README.rst

    @gatox
    gatox authored Jul 9, 2024
    Configuration menu
    Copy the full SHA
    d93700d View commit details
    Browse the repository at this point in the history

  8. Merge pull request #24 from gatox/gatox-patch-3 

    Update README.rst
    @gatox
    gatox authored Jul 9, 2024
    Configuration menu
    Copy the full SHA
    188a414 View commit details
    Browse the repository at this point in the history

Commits on Jul 10, 2024

  1. Update README.rst

    @gatox
    gatox authored Jul 10, 2024
    Configuration menu
    Copy the full SHA
    b956b5b View commit details
    Browse the repository at this point in the history

  2. Merge pull request #25 from gatox/gatox-patch-4 

    Update README.rst
    @gatox
    gatox authored Jul 10, 2024
    Configuration menu
    Copy the full SHA
    bf6f0f0 View commit details
    Browse the repository at this point in the history

  3. Rename ‎PySurf_FSSH_logo.‎001.jpeg to ‎PySurf_FSSH_logo.jpeg

    @gatox
    gatox authored Jul 10, 2024
    Configuration menu
    Copy the full SHA
    5ec7b38 View commit details
    Browse the repository at this point in the history

  4. Merge pull request #26 from gatox/gatox-patch-5 

    Rename ‎PySurf_FSSH_logo.‎001.jpeg to ‎PySurf_FSSH_logo.jpeg
    @gatox
    gatox authored Jul 10, 2024
    Configuration menu
    Copy the full SHA
    ba49a21 View commit details
    Browse the repository at this point in the history

  5. Delete docs/‎PySurf_FSSH_logo.jpeg

    @gatox
    gatox authored Jul 10, 2024
    Configuration menu
    Copy the full SHA
    02b3c2c View commit details
    Browse the repository at this point in the history

  6. Merge pull request #27 from gatox/gatox-patch-6 

    Delete docs/‎PySurf_FSSH_logo.jpeg
    @gatox
    gatox authored Jul 10, 2024
    Configuration menu
    Copy the full SHA
    5d79289 View commit details
    Browse the repository at this point in the history

Commits on Jul 22, 2024

  1. Update README.rst

    @gatox
    gatox authored Jul 22, 2024
    Configuration menu
    Copy the full SHA
    a5b09f5 View commit details
    Browse the repository at this point in the history

  2. Update README.rst

    @gatox
    gatox authored Jul 22, 2024
    Configuration menu
    Copy the full SHA
    17290df View commit details
    Browse the repository at this point in the history

  3. Merge pull request #28 from gatox/gatox-patch-7 

    Update README.rst
    @gatox
    gatox authored Jul 22, 2024
    Configuration menu
    Copy the full SHA
    6528bc0 View commit details
    Browse the repository at this point in the history

  4. Update README.rst

    @gatox
    gatox authored Jul 22, 2024
    Configuration menu
    Copy the full SHA
    8202f27 View commit details
    Browse the repository at this point in the history

  5. Merge pull request #29 from gatox/gatox-patch-7-1 

    Update README.rst
    @gatox
    gatox authored Jul 22, 2024
    Configuration menu
    Copy the full SHA
    b7e5edd View commit details
    Browse the repository at this point in the history

Commits on Jul 23, 2024

  1. Merge pull request #30 from gatox/ct_old_branch 

    Ct old branch
    @gatox
    gatox authored Jul 23, 2024
    Configuration menu
    Copy the full SHA
    89ab9f3 View commit details
    Browse the repository at this point in the history

  2. Merge pull request #31 from gatox/nose-hoover_ther_branch 

    Nose hoover ther branch
    @gatox
    gatox authored Jul 23, 2024
    Configuration menu
    Copy the full SHA
    67d5c37 View commit details
    Browse the repository at this point in the history

  3. Update README.rst

    @gatox
    gatox authored Jul 23, 2024
    Configuration menu
    Copy the full SHA
    25cc48c View commit details
    Browse the repository at this point in the history

  4. Merge pull request #32 from gatox/gatox-patch-7-2 

    Update README.rst
    @gatox
    gatox authored Jul 23, 2024
    Configuration menu
    Copy the full SHA
    0deaf5d View commit details
    Browse the repository at this point in the history

  5. Merge pull request #33 from gatox/gatox-patch-7-2 

    Gatox patch 7 2
    @gatox
    gatox authored Jul 23, 2024
    Configuration menu
    Copy the full SHA
    57c212f View commit details
    Browse the repository at this point in the history

  6. Merge pull request #34 from gatox/ct_old_branch 

    Ct old branch
    @gatox
    gatox authored Jul 23, 2024
    Configuration menu
    Copy the full SHA
    d6e570c View commit details
    Browse the repository at this point in the history

  7. Merge pull request #35 from gatox/gatox-patch-1 

    Merge pull request #33 from gatox/gatox-patch-7-2
    @gatox
    gatox authored Jul 23, 2024
    Configuration menu
    Copy the full SHA
    b486660 View commit details
    Browse the repository at this point in the history

Commits on Jul 24, 2024

  1. adding changes to prop_dynamics.py and vv_three_deco_fssh_lzsh_propag… 

    …ator.py to use a size-extensivity correction to ajust the velocity along the momentum
    @gatox
    gatox committed Jul 24, 2024
    Configuration menu
    Copy the full SHA
    1936795 View commit details
    Browse the repository at this point in the history

Commits on Jul 26, 2024

  1. Updating rescaling velocity schemes

    @gatox
    gatox committed Jul 26, 2024
    Configuration menu
    Copy the full SHA
    c4a5794 View commit details
    Browse the repository at this point in the history

  2. Merge branch 'master' into vdf_old_branch

    @gatox
    gatox authored Jul 26, 2024
    Configuration menu
    Copy the full SHA
    fa970fc View commit details
    Browse the repository at this point in the history

  3. Merge pull request #38 from gatox/vdf_old_branch 

    Vdf old branch
    @gatox
    gatox authored Jul 26, 2024
    Configuration menu
    Copy the full SHA
    2d2106e View commit details
    Browse the repository at this point in the history

Commits on Jul 29, 2024

  1. Bug solve realted to type of variable in substeps

    @gatox
    gatox committed Jul 29, 2024
    Configuration menu
    Copy the full SHA
    fdcd983 View commit details
    Browse the repository at this point in the history

  2. Merge branch 'vdf_old_branch' of https://github.com/gatox/pysurf_fssh … 

    …into vdf_old_branch
    @gatox
    gatox committed Jul 29, 2024
    Configuration menu
    Copy the full SHA
    a169ac7 View commit details
    Browse the repository at this point in the history

  3. Merge pull request #39 from gatox/vdf_old_branch 

    Vdf old branch
    @gatox
    gatox authored Jul 29, 2024
    Configuration menu
    Copy the full SHA
    e5ac4a7 View commit details
    Browse the repository at this point in the history

  4. Adding run_hoax.py and logo_pysurf_fssh.jpeg

    @gatox
    gatox committed Jul 29, 2024
    Configuration menu
    Copy the full SHA
    e4c19d6 View commit details
    Browse the repository at this point in the history

Commits on Jul 30, 2024

  1. Solving bug in subset variable

    @gatox
    gatox committed Jul 30, 2024
    Configuration menu
    Copy the full SHA
    0fe02d2 View commit details
    Browse the repository at this point in the history

  2. Merge pull request #40 from gatox/vdf_old_branch 

    Vdf old branch
    @gatox
    gatox authored Jul 30, 2024
    Configuration menu
    Copy the full SHA
    ebe0489 View commit details
    Browse the repository at this point in the history

Commits on Sep 27, 2024

  1. updated from alice1

    Edison Xavier Salazar Quezada committed Sep 27, 2024
    Configuration menu
    Copy the full SHA
    096bc24 View commit details
    Browse the repository at this point in the history