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Pass pbc and cell as args to allow use of forward hook with TorchScript
#648
opened Jul 4, 2024 by
lohedges
List of supported atoms nowhere to be seen in the documentation [documentation enhancement]
#636
opened Sep 28, 2023 by
UnixJunkie
torch.jit.script profile guided optimisations produce errors in aev_computer gradients
#628
opened Apr 4, 2023 by
sef43
how to get the para in Torchaani.aevComputer (RCR, RCA, ETAR, SHFR, Etaa, Zeta, SHFA, SHFZ, 3)
#624
opened Sep 23, 2022 by
Zbless
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
Increase the chemical space coverage of unit tests
#148
opened Dec 11, 2018 by
zasdfgbnm
2 of 3 tasks
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