enable use of CVs defined by PyTorch neural network models #570

Merged

giacomofiorin merged 109 commits into

Nov 14, 2024

Commits on May 13, 2022

Commits on May 14, 2022

Implementing torchann
zwpku
committed

Commits on May 15, 2022

Implemented calc_gradients and apply_forces
zwpku
committed

Commits on May 16, 2022

Start working
zwpku
committed

Commits on May 20, 2022

Handling periodicity; test torchANN with phi angle
zwpku
committed

Commits on May 24, 2022

Add output_index to specify the component of output layer that is used
zwpku
committed

Commits on Feb 8, 2023

update with upstream
Zhang
committed

Commits on Feb 9, 2023

up
zwpku
committed

Commits on Feb 10, 2023

Update gromacs-2021.6 patch
zwpku
committed

Commits on Feb 11, 2023

modify patch files for namd to support LibTorch
zwpku
committed

Commits on Mar 13, 2023

Merge branch 'Colvars:master' into torchann
zwpku
authored

Commits on Jul 20, 2023

updated with upstream:master
Zhang
committed

Commits on Jul 21, 2023

Commits on Aug 2, 2023

Commits on Aug 3, 2023

Commits on Aug 10, 2023

Add Torch in lammps' cmake
Zhang
committed

Commits on Aug 14, 2023

Commits on Aug 24, 2023

Commits on Aug 25, 2023

allocate memory of cv_force before use
zwpku
committed
c++17 instead of c++14
Zhang
committed
removed file to correct place
Zhang
committed
removed file to correct place
Zhang
committed

Commits on Aug 26, 2023

Commits on Aug 28, 2023

Modified the definition of cv_force such that it contains the information on the size
zwpku
committed

Commits on Aug 30, 2023

Commits on Aug 31, 2023

Enable GPU support; Further tests are needed.
Zhang
committed

Commits on Sep 1, 2023

updated patch for gromacs-2021.x
Zhang
committed
updated patch for gromacs-2022
Zhang
committed
Updated patch for gromacs-2020.x
Zhang
committed
Update namd config to support GPU
Zhang
committed
Do not require libtorch in lammps by default
zwpku
committed

Commits on Sep 2, 2023

Commits on Sep 6, 2023

Commits on Sep 8, 2023

Merge branch 'upmaster' into torchann
Zhang
committed
updated patch for gromacs 2023 to support torchann
Zhang
committed

Commits on Sep 14, 2023

Merge branch 'master' into torchann
zwpku
committed

Commits on Oct 16, 2023

merge torchann squash
Zhang
committed
conflicts resolved
Zhang
committed

Commits on Oct 18, 2023

Do not use GPU
Zhang
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Merge branch 'upmaster' (early part) into torchann
Zhang
committed

Commits on Nov 3, 2023

Merge branch 'master' into torchann
zwpku
committed

Commits on Nov 16, 2023

Commits on Nov 17, 2023

Added torchann tests for gromacs and namd (only when libtorch is linked)
zwpku
committed

Commits on Nov 20, 2023

Add torch option to library CMake file
jhenin
committed

Commits on Nov 27, 2023

Commits on Dec 1, 2023

Commits on Dec 11, 2023

Fixed conflicts
zwpku
committed

Commits on Dec 12, 2023

Fixed Conflicts
Zhang
committed
Fixed Conflicts
Zhang
committed

Commits on Dec 20, 2023

Fix NAMD build dependencies
giacomofiorin
committed

Commits on Feb 22, 2024

Merge branch 'master' into torchann
zwpku
committed

Commits on Jul 5, 2024

Merge branch 'master' into torchann
giacomofiorin
authored

Commits on Jul 6, 2024

Commits on Sep 18, 2024

Fix CMakeFile for Gromacs 2024
jhenin
committed

Commits on Sep 20, 2024

Commits on Sep 23, 2024

Merge branch 'master' into torchann
jhenin
committed

Commits on Oct 4, 2024

Commits on Oct 10, 2024

Merge branch 'master'
giacomofiorin
committed

Commits on Oct 11, 2024

Commits on Oct 19, 2024

Do not duplicate libTorch C++ flags
giacomofiorin
committed

Commits on Oct 22, 2024

Commits on Nov 7, 2024

Squash-merge of master branch
giacomofiorin
committed

Commits on Nov 8, 2024

Squash-merge of master branch
giacomofiorin
committed

Commits on Nov 13, 2024

Set damping=0 in gromacs regtest for torchann class.
Zhang
committed

Commits on Nov 14, 2024