def enumerate_structures(self, spacegroups=None):
if 'icsd' in self.source:
# First take experimental structures
OI = OqmdInterface()
print('Enumerating experimental prototypes')
chemical_formulas = get_formulas(self.elements,
self.stoichiometries)
for chemical_formula in chemical_formulas:
OI.store_enumeration(filename=self.db_filename,
chemical_formula=chemical_formula,
max_atoms=self.max_atoms)
# Enumerate prototypes as a next step
# experimental structures will not be overwritten.
if 'prototypes' in self.source:
print('Enumerating Prototypes')
for stoichiometry in self.stoichiometries:
self.enumerate_prototypes(stoichiometry, spacegroups)
AE = AtomsEnumeration(self.elements, self.max_atoms, spacegroups)
print('Enumerating atoms')
AE.store_atom_enumeration(filename=self.db_filename,
multithread=False,
max_candidates=1)
def test_store_enumeration(self):
O = OqmdInterface()
O.store_enumeration(filename='test.db',
chemical_formula='FeO6',
max_atoms=7)