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Add lattice properties #25

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merged 2 commits into from
Jan 30, 2024
Merged

Add lattice properties #25

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39ca6bd
add lattice properties
srmnitc Jan 30, 2024
b6b2f69
add lattice properties
srmnitc Jan 30, 2024
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28 changes: 28 additions & 0 deletions src/pyscal3/core.py
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Original file line number Diff line number Diff line change
Expand Up @@ -334,6 +334,34 @@ def volume(self):
vol = np.dot(np.cross(self._box[0], self._box[1]), self._box[2])
return vol

@property
def lattice_properties(self):
"""
Return lattice properties
"""
if self._structure_dict is not None:
ldict = copy.copy(self._structure_dict)
else:
ldict = {}
if self.atoms._lattice is not None:
ldict['lattice'] = self.atoms._lattice
if self.atoms._lattice_constant is not None:
ldict['lattice_constant'] = self.atoms._lattice_constant
return ldict

@lattice_properties.setter
def lattice_properties(self, ldict):
if self._structure_dict is None:
self._structure_dict = {}

for key, val in ldict.items():
if key in ['species', 'box', 'positions']:
self._structure_dict[key] = val
elif key == 'lattice':
self.atoms._lattice = val
elif key == 'lattice_constant':
self.atoms._lattice_constant = val

@property
def atoms(self):
return self._atoms
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