diff --git a/requirements.txt b/requirements.txt index 18818da1c..7490910e1 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,3 +1,3 @@ numpy==1.24.4 monty==2023.9.5 -pymatgen==2023.8.10 +pymatgen==2023.9.10 diff --git a/smol/cofe/space/cluster.py b/smol/cofe/space/cluster.py index ccafae8d7..41dfcefa8 100644 --- a/smol/cofe/space/cluster.py +++ b/smol/cofe/space/cluster.py @@ -287,9 +287,7 @@ def from_dict(cls, d): { spec if spec.symbol not in symbols - else Vacancy( - spec.symbol, spec.oxidation_state, spec.properties - ): val + else Vacancy(spec.symbol, spec.oxidation_state, spec.spin): val for spec, val in site.species.items() if spec.symbol not in symbols } diff --git a/smol/cofe/space/domain.py b/smol/cofe/space/domain.py index ed6729979..76887de6f 100644 --- a/smol/cofe/space/domain.py +++ b/smol/cofe/space/domain.py @@ -242,7 +242,6 @@ def __init__( self, symbol: str = "A", oxidation_state: float = 0, - properties: dict | None = None, spin: float | None = None, ): """Initialize a Vacancy. @@ -256,13 +255,11 @@ def __init__( because Vac contains V, a valid Element. oxidation_state (float): oxidation state for Vacancy. More like the charge of a point defect. Defaults to zero. - properties (dict): Deprecated. See pymatgen 2023.6.28 release notes. spin: Spin associated with Species. Defaults to None. """ super().__init__( symbol=symbol, oxidation_state=oxidation_state, - properties=properties, spin=spin, ) @@ -286,8 +283,8 @@ def __repr__(self): def __copy__(self): """Copy the vacancy object.""" - return Vacancy(self.symbol, self._oxi_state) + return Vacancy(self.symbol, self._oxi_state, self.spin) def __deepcopy__(self, memo): """Deepcopy the vacancy object.""" - return Vacancy(self.symbol, self._oxi_state) + return Vacancy(self.symbol, self._oxi_state, self.spin)