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 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)