Add proper smearing for VASP #454
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Pull Request Test Coverage Report for Build 1531571031
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samwaseda
approved these changes
Dec 2, 2021
pyiron_atomistics/vasp/base.py
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| @deprecate(arguments={"ismear": "Preferably use parameters `smearing` and `order` " | ||
| "to set the type of smearing you want"}) | ||
| def set_occupancy_smearing(self, smearing: str = None, width: float = None, | ||
| order: int = 1, ismear: int = None) -> None: | ||
| """ | ||
| Set how the finite temperature smearing is applied in determining partial occupancies | ||
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| Args: | ||
| smearing (str): Type of smearing (fermi/gaussian etc.) |
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I think it should explicitly say what's available.
| elif smearing.lower().startswith("fermi"): | ||
| self.input.incar["ISMEAR"] = -1 | ||
| elif smearing.lower().startswith("gauss"): | ||
| self.input.incar["ISMEAR"] = 0 |
pmrv
approved these changes
Dec 2, 2021
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Looks good to me except for the nits from me and @samwaseda .
Co-authored-by: Marvin Poul <poul@mpie.de>
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