pytorch-warmup is not optional

graeter-group / grappa

A Machine Learned Molecular Mechanics Force Field with integration into GROMACS and OpenMM

https://arxiv.org/abs/2404.00050

GNU General Public License v3.0

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Closed ehhartmann closed 1 year ago

ehhartmann commented 1 year ago

at least for the python scrips in mains/tests

LeifSeute commented 1 year ago

Fixed in e880f5a279abf392a0c9fa78d6c508aabd0b4941