Add SevenNetRelaxMaker + SevenNetStaticMaker to force field jobs
#918
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janosh
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enhancement
upload smallest sevennet checkpoint i could find, fails to load for some reason
janosh
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SevenNetRelaxMaker + SevenNetStaticMaker to force field jobsSevenNetRelaxMaker + SevenNetStaticMaker to force field jobs
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Hi @janosh, do you know how to fix the failing error? This would be great to have in atomate2. |
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yes, the test is straighforward to fix. i wanted to wait on the PyPI release before merging so we can add |
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No rush, that makes sense to wait for Pypi. Thanks! |
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this is ready to go except for 1 failing test. i added a new test that checks the """
f90wrap.runtime.FortranDerivedType.__init__(self)
> result = quippy._quippy.f90wrap_potential_initialise(args_str=args_str, pot1=(None if pot1 is None else pot1._handle), \
pot2=(None if pot2 is None else pot2._handle), param_str=param_str, bulk_scale=(None if bulk_scale is None else \
bulk_scale._handle), error=error)
E RuntimeError
/opt/hostedtoolcache/Python/3.9.19/x64/lib/python3.9/site-packages/quippy/potential_module.py:241: RuntimeErrornot sure who would know how to fix this, maybe @JaGeo? we can also skip this test since it's being added in this PR |
rm tests/test_data/forcefields/sevennet/2024-07-11-SevenNet-0-serial.pt skip failing GAP in newly added test_phonon_maker_initialization_with_all_mlff
BryantLi-BLI
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Jul 29, 2024
…aterialsproject#918) * bump pre-commit hooks and fix legacy * fix doc str copy-paste error * add SevenNetRelaxMaker + SevenNetStaticMaker * test_phonon_maker_initialization_with_all_mlff * test relax_calcs are ase calculator instances upload smallest sevennet checkpoint i could find, fails to load for some reason * markdown docs auto-format * pyproject add sevenn to forcefields and strict optional deps
hrushikesh-s
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Nov 16, 2024
…aterialsproject#918) * bump pre-commit hooks and fix legacy * fix doc str copy-paste error * add SevenNetRelaxMaker + SevenNetStaticMaker * test_phonon_maker_initialization_with_all_mlff * test relax_calcs are ase calculator instances upload smallest sevennet checkpoint i could find, fails to load for some reason * markdown docs auto-format * pyproject add sevenn to forcefields and strict optional deps
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looks like a new open source SOTA model that beats CHGNet and MACE-MP according to preliminary MBD results. currently reproducing their results (since weights are public 👍) and testing quality of harmonic phonons, hence this PR
janosh/matbench-discovery#112