def setUp(self):
filepath1 = os.path.join(test_dir, 'Li2O.cif')
p = CifParser(filepath1).get_structures(False)[0]
bv = BVAnalyzer()
valences = bv.get_valences(p)
el = [site.species_string for site in p.sites]
val_dict = dict(zip(el, valences))
self._radii = {}
for k,v in val_dict.items():
k1 = re.sub('[1-9,+,\-]', '', k)
self._radii[k] = Specie(k1, v).ionic_radius
p.remove(0)
self._vac_struct = p
def setUp(self):
filepath1 = os.path.join(test_dir, 'Li2O.cif')
p = CifParser(filepath1).get_structures(False)[0]
bv = BVAnalyzer()
valences = bv.get_valences(p)
el = [site.species_string for site in p.sites]
val_dict = dict(zip(el, valences))
self._radii = {}
for k, v in val_dict.items():
k1 = re.sub('[1-9,+,\-]', '', k)
self._radii[k] = Specie(k1, v).ionic_radius
p.remove(0)
self._vac_struct = p
