Integrating physics-ml potentials #27
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Added conditions for the name of the nnp to avoid the openmmml pointer name being used in the file name.
Useful for comparing against the NNP calculated water rdfs
PDB writer fixed, positions set correctly and system generated from opt not name.
We need to upload some pdb and dcd files for testing purposes and cannot ignore them globally.
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Thank you for your help @adambaskerville in getting this through! I will merge this PR now. |
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Description
This PR provides coupling between the StableOwl and physics-ml.
It includes a variety of refactoring changes:
Status