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RecommendedCutoffMixin: Remove workaround for stringency units #147

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merged 1 commit into from
Jan 24, 2023
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RecommendedCutoffMixin: Remove workaround for stringency units #147

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13 changes: 2 additions & 11 deletions src/aiida_pseudo/groups/mixins/cutoffs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -216,7 +216,7 @@ def delete_cutoffs(self, stringency: str) -> None:
cutoffs_dict.pop(stringency)

cutoffs_unit_dict = self._get_cutoffs_unit_dict()
cutoffs_unit_dict.pop(stringency, None) # `None` is added to support pseudo families installed with v0.5.0
cutoffs_unit_dict.pop(stringency)

self.base.extras.set(self._key_cutoffs, cutoffs_dict)
self.base.extras.set(self._key_cutoffs_unit, cutoffs_unit_dict)
Expand Down Expand Up @@ -261,16 +261,7 @@ def get_cutoffs_unit(self, stringency: str = None) -> str:
"""
self.validate_stringency(stringency)
stringency = stringency or self.get_default_stringency()

try:
return self._get_cutoffs_unit_dict()[stringency]
except KeyError:
# Workaround to deal with pseudo families installed in v0.5.0 - Set default unit in case it is not in extras
cutoffs_unit_dict = self._get_cutoffs_unit_dict()
cutoffs_unit_dict[stringency] = 'eV'
self.base.extras.set(self._key_cutoffs_unit, cutoffs_unit_dict)
return 'eV'
# End of workaround
return self._get_cutoffs_unit_dict()[stringency]

def get_recommended_cutoffs(self, *, elements=None, structure=None, stringency=None, unit=None):
"""Return tuple of recommended wavefunction and density cutoffs for the given elements or ``StructureData``.
Expand Down