aiqm torchani issues - Githubissues

aiqm / torchani

Accurate Neural Network Potential on PyTorch

https://aiqm.github.io/torchani/

MIT License

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[Fix #648] Pass cell and pbc as args when calling AEVComputer so forward hook works via TorchScript

#649 lohedges opened 11 hours ago
0
Pass pbc and cell as args to allow use of forward hook with TorchScript

#648 lohedges opened 4 days ago
6
Re-apply reference energies in ASE Calculator

#647 WardLT closed 2 weeks ago
2
A Question about Normal Mode Sampling

#646 MasterLucas opened 3 weeks ago
0
Using ANI+CUAEV in a TorchScript-compiled model from Libtorch

#645 lmuellender closed 3 weeks ago
3
Zero stress tensors in NPT simulations

#644 lnnbig opened 3 months ago
0
Please switch to the latest lark dependency

#643 yurivict opened 4 months ago
0
Replace Distutils in Preparation for Python 3.12

#642 yueyericardo opened 7 months ago
0
Set C++17 for latest pytorch versions. Add flags for CUDA 12 and 11.8

#641 RaulPPelaez closed 7 months ago
1
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#640 JSLJ23 closed 8 months ago
0
Every time I reinstall torchani i get this error message about atoms being bytes instead of strings, this easily fixes this.

#639 avanteijlingen opened 9 months ago
2
please do not log to standard output

#638 UnixJunkie opened 9 months ago
0
Are you sure the energies are in Hartree?

#637 UnixJunkie closed 9 months ago
2
List of supported atoms nowhere to be seen in the documentation [documentation enhancement]

#636 UnixJunkie opened 9 months ago
4
Any way to subset Ensemble to 2 or 4 of the 8 models?

#635 JSLJ23 closed 9 months ago
2
Is torchani.models.ANI2x the recommended production model? [question]

#634 UnixJunkie closed 9 months ago
2
Which cuda version was it tested with?

#633 UnixJunkie closed 9 months ago
3
PBC conditions increase memory consumption by more than 20 times

#632 JSLJ23 opened 12 months ago
1
GPU-enabled ANI-2x potential for MD simulations in ASE

#631 shengjie-tang opened 1 year ago
3
ASE vibrations example

#630 ajjackson opened 1 year ago
1
ANI-2xt release

#629 pmorerio opened 1 year ago
0
torch.jit.script profile guided optimisations produce errors in aev_computer gradients

#628 sef43 opened 1 year ago
1
Fixed: symeig deprication

#627 kfir4444 closed 1 year ago
1
ANI-2x dataset files

#626 rschireman closed 1 year ago
3
Add CodeQL workflow for GitHub code scanning

#625 lgtm-com[bot] closed 7 months ago
0
how to get the para in Torchaani.aevComputer (RCR, RCA, ETAR, SHFR, Etaa, Zeta, SHFA, SHFZ, 3)

#624 Zbless opened 1 year ago
0
Creating datasets with variable length structures

#623 rschireman opened 1 year ago
0
generate dataset for torchani

#622 MichailDanikas opened 1 year ago
1
shuffle with seed

#621 cagrikymk closed 2 years ago
0
New Release?

#620 mikemhenry closed 1 year ago
4
add keyword arguments to testAEVComputer

#619 rschireman closed 2 years ago
3
cuaev tests fail with pytorch nightly

#618 rschireman closed 2 years ago
0
Interaction Energy Calculation with TorchANI

#617 aydinmirac opened 2 years ago
0
Unsupported atoms are simply ignored?

#616 RMeli opened 2 years ago
3
Use torch.div instead of //

#615 RMeli closed 2 years ago
0
__floordiv__ is deprecated since PyTorch 1.9

#614 RMeli closed 2 years ago
0
Training with a batch of crystals

#613 rschireman closed 2 years ago
0
Using custom trained models in `vibration_analysis.py`

#612 rschireman closed 2 years ago
6
Generating Datasets?

#611 rschireman closed 2 years ago
2
Use ASE interface with constraints

#610 sli259 opened 2 years ago
0
Error when loading the CUDA ANI model in C++

#609 ndonyapour closed 2 years ago
23
Create CITATION

#608 zasdfgbnm closed 2 years ago
0
Error when using pytorch lightning

#607 kryczko opened 2 years ago
6
CUAEV install failed

#606 Xundrug closed 2 years ago
1
Difficulty with PBC

#605 SamTov closed 2 years ago
3
Can't Allocate Memory Issue

#604 bartdemooij opened 2 years ago
6
Fix cuaev build on CUDA 11.5 and latest torch

#603 zasdfgbnm closed 2 years ago
1
cuaev def_pickle

#602 yueyericardo closed 2 years ago
0
Pin cub to 1.11.0 for cuda 10.2

#601 yueyericardo closed 2 years ago
1
Fix --cuaev-all-sms

#600 yueyericardo closed 2 years ago
0