def find_symmetry_of_LiFePO4(self):
file_name = 'task-11614-LiFePO4.json'
correct_sg = {'cctbx_name': 'C m c m ', 'hermann_mauguin': 'C m c m ', 'crystal_system': 'Orthorhombic', 'number': 63, 'hall': '-C 2c 2 '}
d = self.mp_dict[file_name]
c = utils.mg_structure_dict_to_cctbx_crystal_structure(d)
sg, s = utils.find_symmetry(c)
self.assertEqual(correct_sg, sg)
def find_symmetry_of_MgO(self):
file_name = 'task-1265-MgO.json'
# This is wrong! THe correct space group is F m -3 m
correct_sg = {'cctbx_name': 'P m -3 m', 'hermann_mauguin': 'P m -3 m', 'crystal_system': 'Cubic', 'number': 221, 'hall': '-P 4 2 3'}
d = self.mp_dict[file_name]
c = utils.mg_structure_dict_to_cctbx_crystal_structure(d)
sg, s = utils.find_symmetry(c)
self.assertEqual(correct_sg, sg)
def test_mg_structure_dict_cctbx_crystal(self):
"""
This isn't really a test
"""
for file_name, d in self.mp_dicts.items():
c = utils.mg_structure_dict_to_cctbx_crystal_structure(d)
#c.show_summary()
#c.show_scatterers()
sg, s = utils.find_symmetry(c)
def test_mg_structure_dict_cctbx_crystal(self):
"""
This isn't really a test
"""
for file_name, d in self.mp_dicts.items():
c = utils.mg_structure_dict_to_cctbx_crystal_structure(d)
#c.show_summary()
#c.show_scatterers()
sg, s = utils.find_symmetry(c)
def find_symmetry_of_LiFePO4(self):
file_name = 'task-11614-LiFePO4.json'
correct_sg = {
'cctbx_name': 'C m c m ',
'hermann_mauguin': 'C m c m ',
'crystal_system': 'Orthorhombic',
'number': 63,
'hall': '-C 2c 2 '
}
d = self.mp_dict[file_name]
c = utils.mg_structure_dict_to_cctbx_crystal_structure(d)
sg, s = utils.find_symmetry(c)
self.assertEqual(correct_sg, sg)
def _file_name_to_crystal_structure(file_name):
c = None
if os.path.exists(os.path.abspath(file_name)):
if file_name.endswith(".json"):
with open(os.path.abspath(file_name), 'r') as f:
d = json.loads(f.read())
c = utils.mg_structure_dict_to_cctbx_crystal_structure(d)
elif file_name.endswith(".cif"):
c = cctbx_crystal_structure_from_cif(file_name)
else:
print "Unable to determine format. cif and .json (MaterialsProject Structure.to_dict() format)"
else:
print "Unable to find file_name '{f}'".format(f=file_name)
return c
def find_symmetry_of_MgO(self):
file_name = 'task-1265-MgO.json'
# This is wrong! THe correct space group is F m -3 m
correct_sg = {
'cctbx_name': 'P m -3 m',
'hermann_mauguin': 'P m -3 m',
'crystal_system': 'Cubic',
'number': 221,
'hall': '-P 4 2 3'
}
d = self.mp_dict[file_name]
c = utils.mg_structure_dict_to_cctbx_crystal_structure(d)
sg, s = utils.find_symmetry(c)
self.assertEqual(correct_sg, sg)
def _file_name_to_crystal_structure(file_name):
c = None
if os.path.exists(os.path.abspath(file_name)):
if file_name.endswith(".json"):
with open(os.path.abspath(file_name), 'r') as f:
d = json.loads(f.read())
c = utils.mg_structure_dict_to_cctbx_crystal_structure(d)
elif file_name.endswith(".cif"):
c = cctbx_crystal_structure_from_cif(file_name)
else:
print "Unable to determine format. cif and .json (MaterialsProject Structure.to_dict() format)"
else:
print "Unable to find file_name '{f}'".format(f=file_name)
return c
