openmm/openmm-torch issues and pull requests

#114 - Fix test file paths

Pull Request - State: open - Opened by raimis 11 months ago - 1 comment

#113 - New release (v1.1)

Issue - State: open - Opened by RaulPPelaez 11 months ago - 10 comments

#112 - 'TorchForce' object has no attribute 'setProperty'

Issue - State: closed - Opened by Dead-fisher 12 months ago - 6 comments

#111 - Compatibility with AMD GPUs

Issue - State: open - Opened by svandenhaute 12 months ago - 3 comments

#110 - [DNM] Test torch2 on gpu v2

Pull Request - State: closed - Opened by mikemhenry about 1 year ago - 14 comments

#109 - [DNM] Test torch2 on gpu

Pull Request - State: closed - Opened by mikemhenry about 1 year ago - 4 comments

#108 - [DNM] Torch2 Test

Pull Request - State: closed - Opened by mikemhenry about 1 year ago - 1 comment

#107 - Add AWS GPU Runner

Pull Request - State: open - Opened by mikemhenry about 1 year ago - 29 comments

#106 - Torch2 compatibility

Pull Request - State: closed - Opened by RaulPPelaez about 1 year ago - 34 comments

#105 - Use Ubuntu-22 instead of deprecated Ubuntu 18 in CI

Pull Request - State: closed - Opened by RaulPPelaez about 1 year ago - 2 comments

#104 - Document the constructor that takes a scripted module

Pull Request - State: closed - Opened by RaulPPelaez about 1 year ago - 3 comments

#103 - Making TorchForce CUDA-graph aware

Pull Request - State: closed - Opened by RaulPPelaez about 1 year ago - 7 comments

#102 - Conda build with pre-cxx11 ABI

Issue - State: open - Opened by yaoyic over 1 year ago - 5 comments

#101 - Make TorchForce compatible with CUDA graphs

Pull Request - State: closed - Opened by RaulPPelaez over 1 year ago - 2 comments

#100 - PyTorch 2.0 support

Issue - State: closed - Opened by sef43 over 1 year ago - 13 comments
Labels: enhancement

#99 - CUDA out of memory

Issue - State: closed - Opened by Yangxinsix over 1 year ago - 4 comments

#98 - Simulation explodes with 2 TorchForces

Issue - State: closed - Opened by jharrymoore over 1 year ago - 7 comments
Labels: help wanted

#97 - Add a constructor to TorchForce that takes a torch::jit::Module

Pull Request - State: closed - Opened by RaulPPelaez over 1 year ago - 22 comments

#96 - Attempt at fixing SWIG issues

Pull Request - State: closed - Opened by peastman over 1 year ago - 3 comments

#95 - Make TorchForce serialization self-contiained

Pull Request - State: closed - Opened by RaulPPelaez over 1 year ago - 8 comments

#94 - conda-forge rc builds do not install properly on linux without CUDA

Issue - State: open - Opened by sef43 over 1 year ago - 4 comments

#93 - Tests on GPU

Issue - State: open - Opened by raimis over 1 year ago - 2 comments
Labels: enhancement

#92 - Error compiling Tests from source in Linux

Issue - State: closed - Opened by RaulPPelaez over 1 year ago - 4 comments

#91 - Stress support

Issue - State: closed - Opened by davkovacs over 1 year ago - 2 comments
Labels: question

#90 - Update to CI versions

Pull Request - State: closed - Opened by raimis over 1 year ago - 1 comment

#89 - Improve build from source instructions

Pull Request - State: open - Opened by sef43 over 1 year ago - 5 comments

#88 - Segmentation fault when creating simulation context with simple TorchForce force

Issue - State: closed - Opened by FranklinHu1 over 1 year ago - 33 comments
Labels: help wanted

#87 - Segmentation fault upon creating the Context when adding both RMSD biased force and Torch Force

Issue - State: open - Opened by JustinAiras over 1 year ago - 11 comments
Labels: help wanted

#86 - Pin swig to <4.1

Pull Request - State: closed - Opened by raimis over 1 year ago - 9 comments

#85 - Update the tutorial for OpenMM 8.0

Pull Request - State: open - Opened by raimis over 1 year ago

#84 - Second step fails

Issue - State: open - Opened by moradza over 1 year ago - 5 comments
Labels: help wanted

#83 - Update CI for PyTorch 1.12

Pull Request - State: closed - Opened by raimis almost 2 years ago - 1 comment

#82 - conda install help wanted

Issue - State: open - Opened by davkovacs almost 2 years ago - 15 comments
Labels: help wanted

#81 - Use Mamba for CI

Pull Request - State: closed - Opened by raimis almost 2 years ago - 1 comment

#80 - Fix interoperability with CustomCVForce

Pull Request - State: closed - Opened by raimis about 2 years ago - 26 comments

#79 - Revert "Push primary context before invoking PyTorch"

Pull Request - State: closed - Opened by raimis about 2 years ago - 1 comment

#78 - Push primary context before invoking PyTorch

Pull Request - State: closed - Opened by peastman about 2 years ago - 10 comments

#77 - Fix the tutorial

Pull Request - State: closed - Opened by raimis about 2 years ago - 2 comments

#76 - Issue with OpenMM-torch installation with NNPOps and TorchANI

Issue - State: closed - Opened by rvkrishnan30 about 2 years ago - 2 comments
Labels: help wanted

#75 - `make test` fails for multiple tests

Issue - State: closed - Opened by wiederm about 2 years ago - 6 comments
Labels: help wanted

#74 - can't install from source following the instructions

Issue - State: closed - Opened by wiederm about 2 years ago - 7 comments

#73 - Update the test models and CI dependencies

Pull Request - State: closed - Opened by raimis about 2 years ago - 8 comments

#72 - Add PyTorch lib directory to library path

Pull Request - State: closed - Opened by peastman over 2 years ago - 2 comments

#71 - OpenMM-Torch 0.6

Issue - State: closed - Opened by raimis over 2 years ago - 6 comments

#70 - Move the PyTorch module to a correct device

Pull Request - State: closed - Opened by raimis over 2 years ago - 1 comment
Labels: bug

#69 - conda-installed `openmm-torch` is not compatible with nightly `omnia-dev` `openmm` conda installation

Issue - State: closed - Opened by dominicrufa over 2 years ago - 2 comments
Labels: help wanted, wontfix

#68 - Support CUDA Graphs

Pull Request - State: closed - Opened by raimis over 2 years ago - 3 comments
Labels: enhancement

#67 - Problems on Macs

Issue - State: open - Opened by peastman over 2 years ago - 1 comment
Labels: help wanted

#66 - Simplify the creation of `TorchForce`

Issue - State: closed - Opened by raimis over 2 years ago - 6 comments
Labels: enhancement

#65 - Serialization of `TorchForce` is not self-contained

Issue - State: closed - Opened by raimis over 2 years ago - 2 comments
Labels: enhancement

#64 - Improve the installation instruction from source

Issue - State: open - Opened by raimis over 2 years ago
Labels: documentation

#63 - undefined::reference error during building from source

Issue - State: closed - Opened by ndonyapour over 2 years ago - 11 comments
Labels: help wanted

#62 - The first tutorial of OpenMM-Torch with NNPOps

Pull Request - State: closed - Opened by raimis over 2 years ago - 5 comments

#61 - Setting velocities trigger an exception

Issue - State: closed - Opened by raimis over 2 years ago - 1 comment
Labels: bug

#60 - Fix the Python wrapper of "setOutputsForces" and "getOutputsForces"

Pull Request - State: closed - Opened by raimis over 2 years ago - 2 comments

#59 - Add example of using NNPOps with openmm-torch?

Issue - State: open - Opened by jchodera over 2 years ago - 8 comments
Labels: documentation

#58 - The method “setOutputsForces” cannot be used in Python

Issue - State: closed - Opened by WangXinyan940 over 2 years ago - 3 comments
Labels: bug

#57 - Changing a module's state from context

Issue - State: closed - Opened by bbharland over 2 years ago - 3 comments
Labels: help wanted

#56 - Allow torch model to be used as Integrator

Issue - State: open - Opened by jchodera over 2 years ago - 5 comments
Labels: enhancement

#55 - Versioning?

Issue - State: closed - Opened by jchodera over 2 years ago - 2 comments

#54 - OpenMM-Torch 0.5

Issue - State: closed - Opened by raimis over 2 years ago - 6 comments

#53 - Update CI

Pull Request - State: closed - Opened by raimis over 2 years ago - 1 comment

#52 - Models can directly output forces

Pull Request - State: closed - Opened by peastman over 2 years ago - 4 comments

#51 - Update CI versions

Issue - State: closed - Opened by raimis over 2 years ago - 1 comment

#50 - Test if a PyTorch module receives corrects arguments

Pull Request - State: closed - Opened by raimis over 2 years ago - 1 comment

#49 - Fix the synchronisation between the CUDA contexts

Pull Request - State: closed - Opened by raimis over 2 years ago - 7 comments

#48 - Allow the ML model to compute forces explicitly

Issue - State: closed - Opened by raimis over 2 years ago
Labels: enhancement

#47 - Improved coordination of CUDA contexts with PyTorch

Pull Request - State: closed - Opened by peastman over 2 years ago - 6 comments

#46 - Fix the force accumulation in the reference platform

Pull Request - State: closed - Opened by raimis almost 3 years ago - 1 comment

#45 - NNPOps linking issue

Issue - State: closed - Opened by jchodera almost 3 years ago - 1 comment
Labels: enhancement

#44 - `TorchForce` missing `getNumGlobalParameters()` method

Issue - State: open - Opened by dominicrufa almost 3 years ago - 15 comments
Labels: enhancement

#43 - Model tensors not being loaded correctly

Issue - State: closed - Opened by larsbratholm almost 3 years ago - 7 comments
Labels: documentation

#42 - Simulation explodes after adding a TorchForce that is identical to zero

Issue - State: closed - Opened by xqding almost 3 years ago - 29 comments
Labels: bug

#41 - Error on Reference platform when ForceModule has submodules

Issue - State: closed - Opened by xqding almost 3 years ago - 2 comments

#40 - Error when building from source

Issue - State: open - Opened by xqding almost 3 years ago - 1 comment
Labels: help wanted

#39 - update conda

Issue - State: closed - Opened by dominicrufa about 3 years ago - 6 comments

#38 - Added missing information to serialization proxy

Pull Request - State: closed - Opened by peastman about 3 years ago

#37 - `TorchForce`-equipped `System` object errs upon serialization/deserialization

Issue - State: closed - Opened by dominicrufa about 3 years ago - 11 comments

#36 - Question regarding custom forces

Issue - State: closed - Opened by tyggna about 3 years ago - 6 comments

#35 - Slow speed with torchANI simulations on the GPU

Issue - State: open - Opened by jeff231li about 3 years ago - 10 comments
Labels: help wanted

#34 - Protein unfolds during hybrid ML/MM simulations

Issue - State: open - Opened by victorprincipe about 3 years ago - 8 comments
Labels: wontfix

#33 - Making Neighborlist accessible

Issue - State: closed - Opened by keano130 about 3 years ago - 6 comments

#32 - `TorchForce`-augmented system has inconsistent forces

Issue - State: closed - Opened by dominicrufa about 3 years ago - 10 comments

#31 - Error accessing energy

Issue - State: closed - Opened by couteiral about 3 years ago - 3 comments

#30 - Global Parameters are not being registered by `openmmtorch.TorchForce`

Issue - State: closed - Opened by dominicrufa about 3 years ago - 2 comments

#29 - Added global parameters to Python wrapper

Pull Request - State: closed - Opened by peastman about 3 years ago

#28 - `TorchForce` object has no attribute `addGlobalParameter`

Issue - State: closed - Opened by dominicrufa about 3 years ago - 11 comments

#27 - Error when trying to create mixed system

Issue - State: closed - Opened by victorprincipe over 3 years ago - 35 comments
Labels: bug

#26 - Running ANI potentials with openmm-torch

Issue - State: closed - Opened by jeff231li over 3 years ago - 34 comments

#25 - add CI

Pull Request - State: closed - Opened by jaimergp over 3 years ago - 9 comments

#24 - Naming: Should this be openmm-torch or openmm-pytorch?

Issue - State: closed - Opened by jchodera over 3 years ago - 7 comments

#23 - Update README to be more comprehensible

Pull Request - State: closed - Opened by jchodera over 3 years ago - 5 comments

#22 - Set up continuous integration

Issue - State: closed - Opened by jchodera over 3 years ago - 3 comments

#21 - README: Add instructions for conda installation

Pull Request - State: closed - Opened by jaimergp over 3 years ago - 1 comment

#20 - Version scheme

Issue - State: closed - Opened by jaimergp over 3 years ago - 2 comments

#19 - README describes how to identify OpenMM directory

Pull Request - State: closed - Opened by peastman over 3 years ago

#18 - TorchForce supports global parameters

Pull Request - State: closed - Opened by peastman over 3 years ago

#17 - [BUGFIX] Synchronize CUDA context before force copying

Pull Request - State: closed - Opened by yaoyic over 3 years ago - 8 comments

#16 - Fix a race condition by explicitly coping Torch forces

Pull Request - State: closed - Opened by raimis almost 4 years ago - 3 comments

#15 - Avoid race condition while copying forces on GPU

Pull Request - State: closed - Opened by peastman almost 4 years ago - 3 comments

GitHub / openmm/openmm-torch issues and pull requests