def test_init(self): filepath = os.path.join(test_dir, 'POTENTIALS') feffpot = Potential.pot_string_from_file(filepath) d, dr = Potential.pot_dict_from_string(feffpot) self.assertEqual(d['Co'], 1, "Wrong symbols read in for Potential")
def test_init(self): filepath = os.path.join(PymatgenTest.TEST_FILES_DIR, "POTENTIALS") feffpot = Potential.pot_string_from_file(filepath) d, dr = Potential.pot_dict_from_string(feffpot) self.assertEqual(d["Co"], 1, "Wrong symbols read in for Potential")
], 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()