Enable PyTorch flags when building NAMD #802
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@zwpku This PR enables the TorchANN job in the automated tests. I'm now assigning it to you so that you can look into the divergences reported in #792. If you are confident that the implementation is correct, and the reference files currently in the repo simply reflect an earlier version of the code, just comment here so that we can update them and restore the test in full. |
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@giacomofiorin I will look into the issue this weekend. |
Thanks so much. @HanatoK any comments or suggestions or should we just merge it? |
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Enable building of NAMD with the PyTorch interface, supported by NAMD
main.Standard LAMMPS currently uses PyTorch through its Python interface, but does not link or load the library directly.
Fixes #792