def test_cluster_from_file(self):
r = CifParser(os.path.join(test_dir, "CoO19128.cif"))
structure = r.get_structures()[0]
atoms = Atoms(structure, "O", 10.0)
atoms.write_file("ATOMS_test")
mol_1 = Atoms.cluster_from_file("ATOMS_test")
mol_2 = Atoms.cluster_from_file(os.path.join(test_dir, "ATOMS"))
self.assertEqual(mol_1.formula, mol_2.formula)
self.assertEqual(len(mol_1), len(mol_2))
os.remove("ATOMS_test")
def test_cluster_from_file(self):
r = CifParser(os.path.join(test_dir, "CoO19128.cif"))
structure = r.get_structures()[0]
atoms = Atoms(structure, "O", 10.0)
atoms.write_file("ATOMS_test")
mol_1 = Atoms.cluster_from_file("ATOMS_test")
mol_2 = Atoms.cluster_from_file(os.path.join(test_dir, "ATOMS"))
self.assertEqual(mol_1.formula, mol_2.formula)
self.assertEqual(len(mol_1), len(mol_2))
os.remove("ATOMS_test")
],
coords_are_cartesian=False,
tol=1e-9,
)
print(zno_structure)
print(zno_structure.get_space_group_info())
out_file_name = '/home/yugin/PycharmProjects/neurons/data/src/feff.inp.new2'
file_name = '/home/yugin/PycharmProjects/neurons/data/src/feff.inp.old'
atoms_obj = Atoms(zno_structure, 'O', 12)
pprint(atoms_obj.struct.cart_coords)
pprint(atoms_obj.get_lines())
header_obj = Header(struct=zno_structure)
pot_obj = Potential(zno_structure, 'O')
tags_obj = Tags().from_file(filename=file_name)
pprint(tags_obj.as_dict())
pot_obj.pot_string_from_file(filename=file_name)
pprint(pot_obj)
atoms_obj.atoms_string_from_file(filename=file_name)
pprint(atoms_obj.as_dict())
header_obj.write_file(out_file_name)
tags_obj.write_file(out_file_name)
pot_obj.write_file(out_file_name)
atoms_obj.write_file(out_file_name)
# paths_obj = Paths()
# header_obj.from_file(file_name)
print()
