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21 Open 142 Closed
21 Open 142 Closed
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Issues list

Zero stress tensors in NPT simulations
#644 opened Mar 11, 2024 by lnnbig
Please switch to the latest lark dependency
#643 opened Feb 12, 2024 by yurivict
please do not log to standard output
#638 opened Oct 5, 2023 by UnixJunkie
List of supported atoms nowhere to be seen in the documentation [documentation enhancement]
#636 opened Sep 28, 2023 by UnixJunkie
4
PBC conditions increase memory consumption by more than 20 times
#632 opened Jul 13, 2023 by JSLJ23
1
GPU-enabled ANI-2x potential for MD simulations in ASE
#631 opened May 19, 2023 by shengjie-tang
3
ASE vibrations example
#630 opened May 2, 2023 by ajjackson
1
ANI-2xt release
#629 opened Apr 18, 2023 by pmorerio
torch.jit.script profile guided optimisations produce errors in aev_computer gradients
#628 opened Apr 4, 2023 by sef43
1
how to get the para in Torchaani.aevComputer (RCR, RCA, ETAR, SHFR, Etaa, Zeta, SHFA, SHFZ, 3)
#624 opened Sep 23, 2022 by Zbless
Creating datasets with variable length structures
#623 opened Aug 30, 2022 by rschireman
generate dataset for torchani
#622 opened Jul 17, 2022 by MichailDanikas
1
Interaction Energy Calculation with TorchANI
#617 opened Apr 9, 2022 by aydinmirac
Unsupported atoms are simply ignored?
#616 opened Apr 3, 2022 by RMeli
3
Use ASE interface with constraints
#610 opened Feb 28, 2022 by sli259
Error when using pytorch lightning
#607 opened Dec 14, 2021 by kryczko
6
Can't Allocate Memory Issue
#604 opened Dec 7, 2021 by bartdemooij
6
Support named tensor
#349 opened Oct 29, 2019 by zasdfgbnm
2
integrating with lammps contribute-welcome This is a good-to-have feature, but we don't have time to work on it.
#262 opened Jul 13, 2019 by ghost
2
Increase the chemical space coverage of unit tests
#148 opened Dec 11, 2018 by zasdfgbnm
2 of 3 tasks
1
Improve test coverage
#71 opened Aug 21, 2018 by zasdfgbnm
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