Add possibility to use your own M3GNet potential #911
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allow the possibility to use your own M3GNet potential, instead of the pretrained model only.
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Hi @utf , this PR is ready for review and merging. Thanks 😄 |
QuantumChemist
commented
Jul 10, 2024
tests/forcefields/test_utils.py
Outdated
| import matgl | ||
| from matgl.ext.ase import PESCalculator | ||
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| m3gnet_calculator = ase_calculator( |
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I actually want to implement it as
m3gnet_calculator = ase_calculator(
calculator_meta="MLFF.M3GNet",
**{"path": "M3GNet-MP-2021.2.8-DIRECT-PES", "stress_weight": 2.0},
)
m3gnet_default = ase_calculator( # uses "M3GNet-MP-2021.2.8-PES" per default
calculator_meta="MLFF.M3GNet", **{"stress_weight": 2.0},
)and the test passes, but ruff-format changes it....
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yup. Just noticed it after pushing 🤣 so I didn't want you to merge it like that
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@QuantumChemist will merge once the tests pass |
BryantLi-BLI
pushed a commit
to BryantLi-BLI/atomate2
that referenced
this pull request
Jul 29, 2024
* allow the possibility to use your own M3GNet potential allow the possibility to use your own M3GNet potential, instead of the pretrained model only. * added a unit test * added a unit test * test_dir not needed * change kwargs passing
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allow the possibility to use your own M3GNet potential, instead of the pretrained model only.
I want to run the
M3GNetRelaxMakerand theM3GNetStaticMakerfor the forcefieldPhononMakeratomate2/src/atomate2/forcefields/jobs.py
Line 258 in 06e4a71
with my own trained potential (passed in the
calculator_kwargsto the PhononMaker).Therefore I added the possibility to use your own potential, instead of the pretrained model only.