Add VASP setting for the dftd4 vdW functional and extend PBE_64 support. #3967
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- Add IVDW: 13 for dftd4 in vdW_parameters.yaml - Support PBE_64 functional in MPScanRelaxSet, MVLRelax52Set, MVLScanRelaxSet, and LobsterSet - Update documentation and error messages to include PBE_64 - Add warning for LobsterSet when using PBE_64 POTCARs with PBE_54 basis functions - Update relevant test cases to accommodate PBE_64 support
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I've installed the dev and optional dependencies per the guidance here. There were no problems with my local pre-commit and pytest checks. So, I don't know why the PR failed to pass some of the tests. |
JaGeo
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Aug 2, 2024
src/pymatgen/io/vasp/sets.py
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| def __post_init__(self) -> None: | ||
| super().__post_init__() | ||
| warnings.warn("Make sure that all parameters are okay! This is a brand new implementation.") | ||
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| if self.user_potcar_functional == "PBE_64": |
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| if self.user_potcar_functional == "PBE_64": | |
| if self.user_potcar_functional == "PBE_64": |
Could you add PBE_52 here as well? Thanks!
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Done. Thank you for reminding me.
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could you resolve the merge conflicts? sets.py is now split into submodules so it's a matter of re-applying your changes to the right file
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Currently, this has been reverted by #3989.
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And, @hongyi-zhao , thank you! |
JaGeo
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janosh
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There seems to be some conflicts that need to be resolved first. |
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@shyuep Done. |
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This is an enhancement and re-implementation of #3899 and the PRs suggested to include in it.
Add VASP setting for the dftd4 vdW functional and extend
PBE_64support:IVDW: 13for dftd4 invdW_parameters.yamlPBE_64functional inMPScanRelaxSet,MVLRelax52Set,MVLScanRelaxSet, andLobsterSetPBE_64LobsterSetwhen usingPBE_52andPBE_64POTCARs withPBE_54basis functionsPBE_64support