openmm/NNPOps

Issues

• Compilation

  #116 opened 9 months ago by BJWiley233
  5

• PME Charge Derivatives: Self Energy

  #120 opened a month ago by cagrikymk
  1

• Allow `getNeighborPairs` cutoff to be larger than half the box width?

  #119 opened a month ago by orionarcher
  2

• Cannot install NNPops via conda

  #117 opened 8 months ago by BenCree
  5

• Allow passing the box vectors in CFConvNeighbors

  #114 opened a year ago by RaulPPelaez
  1

• Minimization fails due to a device change

  #112 opened a year ago by raimis
  8

• CUDA error: no kernel image

  #110 opened a year ago by JSLJ23
  17

• NNPOps 0.6

  #107 opened a year ago by raimis
  15

• Test on GPU

  #78 opened a year ago by raimis
  2

• NNPOps 0.5

  #99 opened a year ago by raimis
  5

• Incorrect library name on Mac

  #102 opened 2 years ago by peastman
  3

• Does the ANI implementation within NNPOps also consume 20x more memory with PBC?

  #106 opened a year ago by JSLJ23
  4

• torchani faster than nnpops for larger systems?

  #85 opened 2 years ago by wiederm
  12

• Many tests are being skipped by the CI

  #98 opened a year ago by RaulPPelaez
  3

• Neigbors for >128K particles

  #101 opened 2 years ago by RaulPPelaez
  1

• Unifying code formatting

  #87 opened 2 years ago by RaulPPelaez
  3

• Efficient error reporting in CUDA

  #79 opened 2 years ago by RaulPPelaez
  9

• Conda install the CUDA version of nnpops on a linux CPU platform

  #96 opened 2 years ago by xiki-tempula
  4

• Full listing of available operations?

  #95 opened 2 years ago by Linux-cpp-lisp
  1

• error when trying to jit.script getNeighbors

  #92 opened 2 years ago by sef43
  8

• getNeighborPairs error

  #68 opened 2 years ago by davkovacs
  5

• TestNeighbors.py failures with pytorch 1.13

  #84 opened 2 years ago by sef43
  3

• NNPOps 0.4

  #86 opened 2 years ago by raimis
  12

• Error building with CUDA

  #53 opened 3 years ago by peastman
  5

• Surprising differences between nnpops and torchani

  #82 opened 2 years ago by wiederm
  17

• Torch problems when using NNPOps with Openmm-ML

  #76 opened 2 years ago by zanebeckwith
  5

• NNPOps 0.3

  #73 opened 2 years ago by raimis
  6

• GPU memory consumption of NNPOps

  #77 opened 2 years ago by wiederm
  2

• Readme example appears broken

  #72 opened 2 years ago by scal444
  2

• Other models to support?

  #20 opened 4 years ago by peastman
  30

• Conda install not working

  #60 opened 2 years ago by davkovacs
  9

• Fix the warnings of CFConv

  #66 opened 2 years ago by raimis
  0

• Add OSX to CI testing matrix

  #62 opened 2 years ago by mikemhenry
  2

• Can't run steps of dynamics with NNPOps `TorchForce`

  #28 opened 3 years ago by dominicrufa
  3

• NNPOps installation/build missing dependencies (absent from environment.yml)

  #27 opened 2 years ago by dominicrufa
  4

• Batched molecule computation

  #16 opened 4 years ago by yueyericardo
  1

• CGSchNet support

  #21 opened 4 years ago by jchodera
  13

• Schnet in OpenMM

  #25 opened 3 years ago by keano130
  1

• integrator timing data for tip3p:ligand and protein:ligand simulations suggests a non-pytorch bottleneck?

  #36 opened 3 years ago by dominicrufa
  1

• Removing the dependency of TorchANI

  #44 opened 3 years ago by raimis
  2

• CI with GPU

  #46 opened 3 years ago by raimis
  1

• libNNPOpsPyTorch.so: undefined symbol: _ZN3c1012OptionalTypeC1ESt10shared_ptrINS_4TypeEE

  #54 opened 3 years ago by rvkrishnan30
  10

• Have nvcc compile for multiple architectures for conda-packages

  #30 opened 3 years ago by jchodera
  1

• Conda-forge package of NNPOps

  #26 opened 3 years ago by dominicrufa
  52

• NNPOps 0.2

  #50 opened 3 years ago by raimis
  2

• Set Default CUDA Arch

  #43 opened 3 years ago by mikemhenry
  2

• Cut a release of NNPOps (after merging critical PRs)

  #32 opened 3 years ago by jchodera
  4

• Consider pytorch_geometric as an example of how we can structure this repo

  #29 opened 3 years ago by jchodera
  1

• Add continuous integration for NNPOps

  #31 opened 3 years ago by jchodera
  1

• Transfer to openmm organization

  #22 opened 4 years ago by peastman
  1