def setUp(self):
self.entry_Li = ComputedEntry("Li", -1.90753119)
self.entry_Ca = ComputedEntry("Ca", -1.99689568)
with open(
os.path.join(PymatgenTest.TEST_FILES_DIR, "LiTiO2_batt.json"),
"r") as f:
self.entries_LTO = json.load(f, cls=MontyDecoder)
with open(os.path.join(PymatgenTest.TEST_FILES_DIR, "MgVO_batt.json"),
"r") as file:
self.entries_MVO = json.load(file, cls=MontyDecoder)
with open(os.path.join(PymatgenTest.TEST_FILES_DIR, "Mg_batt.json"),
"r") as file:
self.entry_Mg = json.load(file, cls=MontyDecoder)
with open(
os.path.join(PymatgenTest.TEST_FILES_DIR, "CaMoO2_batt.json"),
"r") as f:
self.entries_CMO = json.load(f, cls=MontyDecoder)
self.ie_LTO = InsertionElectrode.from_entries(self.entries_LTO,
self.entry_Li)
self.ie_MVO = InsertionElectrode.from_entries(self.entries_MVO,
self.entry_Mg)
self.ie_CMO = InsertionElectrode.from_entries(self.entries_CMO,
self.entry_Ca)
def test_init_no_structure(self):
def remove_structure(entries):
ents = []
for ient in entries:
dd = ient.as_dict()
ent = ComputedEntry.from_dict(dd)
ent.data["volume"] = ient.structure.volume
ents.append(ent)
return ents
ie_CMO_no_struct = InsertionElectrode.from_entries(
remove_structure(self.entries_CMO), self.entry_Ca)
d = ie_CMO_no_struct.as_dict_summary()
self.assertAlmostEqual(d["stability_charge"], 0.2346574583333325)
self.assertAlmostEqual(d["stability_discharge"], 0.33379544031249786)
self.assertAlmostEqual(d["muO2_data"]["mp-714969"][0]["chempot"],
-4.93552791875)
ie_LTO_no_struct = InsertionElectrode.from_entries(
self.entries_LTO, self.entry_Li, strip_structures=True)
vols_no_struct = [
ient.data["volume"] for ient in ie_LTO_no_struct.get_all_entries()
]
vols_struct = [
ient.structure.volume for ient in self.ie_LTO.get_all_entries()
]
self.assertAlmostEqual(vols_no_struct, vols_struct)
def from_entries(
cls,
grouped_entries: List[ComputedEntry],
working_ion_entry: ComputedEntry,
battery_id: str,
host_structure: Structure,
) -> Union["InsertionElectrodeDoc", None]:
try:
ie = InsertionElectrode.from_entries(
entries=grouped_entries,
working_ion_entry=working_ion_entry,
strip_structures=True,
)
except IndexError:
return None
d = ie.get_summary_dict()
d["material_ids"] = d["stable_material_ids"] + d[
"unstable_material_ids"]
d["num_steps"] = d.pop("nsteps", None)
d["last_updated"] = datetime.utcnow()
elements = sorted(host_structure.composition.elements)
chemsys = "-".join(sorted(map(str, elements)))
framework = Composition(d["framework_formula"])
return cls(battery_id=battery_id,
host_structure=host_structure.as_dict(),
framework=framework,
electrode_object=ie.as_dict(),
elements=elements,
nelements=len(elements),
chemsys=chemsys,
formula_anonymous=framework.anonymized_formula,
**d)
def setUp(self):
entry_Li = ComputedEntry("Li", -1.90753119)
with open(os.path.join(test_dir, "LiTiO2_batt.json"), "r") as f:
entries_LTO = json.load(f, cls=MontyDecoder)
self.ie_LTO = InsertionElectrode.from_entries(
entries_LTO, entry_Li)
with open(os.path.join(test_dir, "FeF3_batt.json"), "r") as fid:
entries = json.load(fid, cls=MontyDecoder)
self.ce_FF = ConversionElectrode.from_composition_and_entries(
Composition("FeF3"), entries)
def insertion_elec(test_dir):
"""
Recycle the test cases from pymatgen
"""
entry_Li = ComputedEntry("Li", -1.90753119)
# more cases can be added later if problems are found
entries_LTO = loadfn(test_dir / "LiTiO2_batt.json")
ie_LTO = InsertionElectrode.from_entries(entries_LTO, entry_Li)
d = {
"LTO": (ie_LTO, entries_LTO[0].structure, entry_Li),
}
return d
def testName(self):
entry_Li = ComputedEntry("Li", -1.90753119)
with open(os.path.join(test_dir, "LiTiO2_batt.json"), "r") as f:
entries_LTO = json.load(f, cls=MontyDecoder)
ie_LTO = InsertionElectrode.from_entries(entries_LTO, entry_Li)
with open(os.path.join(test_dir, "FeF3_batt.json"), "r") as fid:
entries = json.load(fid, cls=MontyDecoder)
ce_FF = ConversionElectrode.from_composition_and_entries(
Composition("FeF3"), entries
)
plotter = VoltageProfilePlotter(xaxis="frac_x")
plotter.add_electrode(ie_LTO, "LTO insertion")
plotter.add_electrode(ce_FF, "FeF3 conversion")
self.assertIsNotNone(plotter.get_plot_data(ie_LTO))
self.assertIsNotNone(plotter.get_plot_data(ce_FF))
