Skip to content

Issues: openmm/NNPOps

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

22 Open 35 Closed
22 Open 35 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

Allow getNeighborPairs cutoff to be larger than half the box width?
#119 opened Oct 8, 2024 by orionarcher
2
Compilation
#116 opened Mar 2, 2024 by BJWiley233
5
Allow passing the box vectors in CFConvNeighbors
#114 opened Oct 3, 2023 by RaulPPelaez
1
Incorrect library name on Mac
#102 opened May 19, 2023 by peastman
1
3
Neigbors for >128K particles
#101 opened May 5, 2023 by RaulPPelaez
1
Full listing of available operations? question Further information is requested
#95 opened Mar 20, 2023 by Linux-cpp-lisp
1
Unifying code formatting question Further information is requested
#87 opened Mar 3, 2023 by RaulPPelaez
3
torchani faster than nnpops for larger systems? help wanted Extra attention is needed
#85 opened Mar 2, 2023 by wiederm
12
Torch problems when using NNPOps with Openmm-ML help wanted Extra attention is needed
#76 opened Jan 10, 2023 by zanebeckwith
5
Add OSX to CI testing matrix
#62 opened Jul 27, 2022 by mikemhenry
2
2
Error building with CUDA help wanted Extra attention is needed
#53 opened Mar 17, 2022 by peastman
5
CI with GPU enhancement New feature or request
#46 opened Dec 13, 2021 by raimis
1
Removing the dependency of TorchANI enhancement New feature or request
#44 opened Dec 10, 2021 by raimis
2
integrator timing data for tip3p:ligand and protein:ligand simulations suggests a non-pytorch bottleneck? help wanted Extra attention is needed
#36 opened Nov 9, 2021 by dominicrufa
1
Can't run steps of dynamics with NNPOps TorchForce help wanted Extra attention is needed
#28 opened Sep 10, 2021 by dominicrufa
3
Schnet in OpenMM question Further information is requested
#25 opened Aug 4, 2021 by keano130
1
CGSchNet support question Further information is requested
#21 opened Nov 19, 2020 by jchodera
13
Other models to support? question Further information is requested
#20 opened Nov 18, 2020 by peastman
30
Batched molecule computation question Further information is requested
#16 opened Nov 3, 2020 by yueyericardo
1
Benchmarking SchNet help wanted Extra attention is needed
#14 opened Oct 21, 2020 by peastman
16
Performance of the atomic neural networks in TorchANI enhancement New feature or request
#11 opened Oct 13, 2020 by raimis
5
Neighborlists? question Further information is requested
#2 opened Sep 18, 2020 by proteneer
3
ProTip! Exclude everything labeled bug with -label:bug.