def test_make_chem_pot_diag_from_mp_yaml(mp_query, tmpdir, cpd_corr):
tmpdir.chdir()
tmpdir.join("tmp.yaml").write("""O: -1.61154565
Mg: -0.00912097""")
actual = make_chem_pot_diag_from_mp(target=Composition("MgO"),
atom_energy_yaml="tmp.yaml")
assert actual == cpd_corr
def test_make_chem_pot_diag_from_mp(composition, mp_query, cpd):
actual = make_chem_pot_diag_from_mp(target=composition)
mp_query.assert_called_once_with(
["Mg", "O"], properties=["task_id", "full_formula", "final_energy"])
assert actual == cpd
assert actual.target == cpd.target
assert actual.vertex_elements == cpd.vertex_elements
def test_make_chem_pot_diag_from_mp_additional_elem(mp_query, cpd_corr):
actual = make_chem_pot_diag_from_mp(target=Composition("Mg"),
additional_elements=["O"],
atom_energy_yaml="pbesol",
vertex_elements=["Mg", "O"])
assert actual == cpd_corr
assert actual.vertex_elements == cpd_corr.vertex_elements
def test_make_chem_pot_diag_from_mp_additional_elem(mp_query, tmpdir,
cpd_corr):
tmpdir.chdir()
tmpdir.join("tmp.yaml").write("""O: -1.61154565
Mg: -0.00912097""")
actual = make_chem_pot_diag_from_mp(target=Composition("Mg"),
additional_elements=["O"],
atom_energy_yaml="tmp.yaml",
vertex_elements=["Mg", "O"])
assert actual.vertex_elements == [Element.Mg, Element.O]
def make_chem_pot_diag(args) -> None:
if args.elements:
cpd = make_chem_pot_diag_from_mp(additional_elements=args.elements,
target=args.target,
atom_energy_yaml=args.atom_energy_yaml)
else:
comp_es = []
for d in args.dirs:
vasprun = Vasprun(d / defaults.vasprun)
composition = vasprun.final_structure.composition
energy = float(vasprun.final_energy) # type is FloatWithUnit
comp_es.append(CompositionEnergy(composition, energy, "local"))
if args.update:
cpd = ChemPotDiag.from_yaml(args.yaml)
replace_comp_energy(cpd, comp_es)
else:
cpd = ChemPotDiag(comp_es, args.target)
cpd.to_yaml(args.yaml)
def test_make_chem_pot_diag_from_mp_w_vise_functional(mp_query, cpd_corr):
actual = make_chem_pot_diag_from_mp(target=Composition("MgO"),
atom_energy_yaml="pbesol")
cpd_corr.to_yaml()
assert actual == cpd_corr
