def test_make_poscars_from_query(tmpdir):
mg_structure = Structure(Lattice.cubic(1), species=["Mg", "Mg"],
coords=[[0, 0, 0], [0.5, 0.5, 0.5]])
query = [{"full_formula": "Mg2", "task_id": "mp-1",
"total_magnetization": 0.1,
"band_gap": 0.0,
"structure": mg_structure},
{"full_formula": "O16"}]
make_poscars_from_query(query, path=Path(tmpdir))
tmpdir.chdir()
s_mg = Structure.from_file(Path("Mg_mp-1") / "POSCAR")
assert s_mg == mg_structure
actual = loadfn(Path("Mg_mp-1") / "prior_info.yaml")
expected = {'band_gap': 0.0, 'data_source': 'mp-1', 'total_magnetization': 0.1}
assert actual == expected
actual = Structure.from_file(Path("mol_O2") / "POSCAR")
expected = Structure.from_str("""Default POSCAR of O2 molecule
1.00000000000000
10.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 10.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 10.0000000000000000
O
2
Direct
0.0145089778962415 0.0000000000000000 0.0000000000000000
0.1354910221037571 0.0000000000000000 0.0000000000000000""", fmt="POSCAR")
assert actual == expected
def make_competing_phase_dirs(args):
query = MpQuery(element_list=args.elements, e_above_hull=args.e_above_hull)
make_poscars_from_query(materials_query=query.materials, path=Path.cwd())