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import pytest
from monty.serialization import MontyDecoder
from monty.serialization import loadfn
from emmet.core.thermo import ThermoDoc
@pytest.fixture(scope="session")
def Fe3O4_structure(test_dir):
structure = loadfn(test_dir / "thermo/Fe3O4_structure.json")
return structure
@pytest.fixture(scope="session")
def Fe2O3a_structure(test_dir):
structure = loadfn(test_dir / "thermo/Fe2O3a_structure.json")
return structure
@pytest.fixture(scope="session")
def Fe2O3b_structure(test_dir):
structure = loadfn(test_dir / "thermo/Fe2O3b_structure.json")
return structure
@pytest.fixture(scope="session")
def Fe_structure(test_dir):
structure = loadfn(test_dir / "thermo/Fe_structure.json")
return structure
@pytest.fixture(scope="session")
def O_structure(test_dir):
structure = loadfn(test_dir / "thermo/O_structure.json")
return structure
@pytest.fixture
def entries(
Fe3O4_structure, Fe2O3a_structure, Fe2O3b_structure, Fe_structure, O_structure
):
return MontyDecoder().process_decoded(
[
{
"@module": "pymatgen.entries.computed_entries",
"@class": "ComputedStructureEntry",
"correction": 0.0,
"structure": Fe3O4_structure.as_dict(),
"entry_id": "mp-1",
"energy": -382.146593528,
"composition": {"Fe": 24.0, "O": 32.0},
"name": "Fe3O4",
"data": {
"material_id": "mp-1",
"run_type": "Unknown",
"task_id": "mp-10",
},
"attribute": None,
"@version": "2020.4.29",
},
{
"@module": "pymatgen.entries.computed_entries",
"@class": "ComputedStructureEntry",
"correction": 0.0,
"structure": Fe2O3a_structure.as_dict(),
"entry_id": "mp-2",
"energy": -270.38765404,
"composition": {"Fe": 16.0, "O": 24.0},
"name": "Fe2O3",
"data": {
"material_id": "mp-2",
"run_type": "Unknown",
"task_id": "mp-20",
},
"attribute": None,
"@version": "2020.4.29",
},
{
"@module": "pymatgen.entries.computed_entries",
"@class": "ComputedStructureEntry",
"correction": 0.0,
"structure": O_structure.as_dict(),
"entry_id": "mp-3",
"energy": -92.274692568,
"composition": {"O": 24.0},
"name": "O",
"data": {
"material_id": "mp-3",
"run_type": "Unknown",
"task_id": "mp-30",
},
"attribute": None,
"@version": "2020.4.29",
},
{
"@module": "pymatgen.entries.computed_entries",
"@class": "ComputedStructureEntry",
"correction": 0.0,
"structure": Fe_structure.as_dict(),
"entry_id": "mp-4",
"energy": -13.00419661,
"composition": {"Fe": 2.0},
"name": "Fe",
"data": {
"material_id": "mp-4",
"run_type": "Unknown",
"task_id": "mp-40",
},
"attribute": None,
"@version": "2020.4.29",
},
{
"@module": "pymatgen.entries.computed_entries",
"@class": "ComputedStructureEntry",
"correction": 0.0,
"structure": Fe2O3b_structure.as_dict(),
"entry_id": "mp-5",
"energy": -1080.82678592,
"composition": {"Fe": 64.0, "O": 96.0},
"name": "Fe2O3",
"attribute": None,
"data": {
"material_id": "mp-5",
"run_type": "Unknown",
"task_id": "mp-50",
},
"@version": "2020.4.29",
},
]
)
def test_from_entries(entries):
docs = ThermoDoc.from_entries(entries, thermo_type="UNKNOWN", deprecated=False)
assert len(docs) == len(entries)
assert all([d.energy_type == "Unknown" for d in docs])
unstable_doc = next(d for d in docs if d.material_id == "mp-5")
assert unstable_doc.is_stable is False
assert all([d.is_stable for d in docs if d != unstable_doc])
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