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Searched refs:reduced_composition (Results 1 – 11 of 11) sorted by relevance

/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/phonon/
H A Ddos.py189 …rmula_units = structure.composition.num_atoms / structure.composition.reduced_composition.num_atoms
223 …rmula_units = structure.composition.num_atoms / structure.composition.reduced_composition.num_atoms
257 …rmula_units = structure.composition.num_atoms / structure.composition.reduced_composition.num_atoms
291 …rmula_units = structure.composition.num_atoms / structure.composition.reduced_composition.num_atoms
318 …rmula_units = structure.composition.num_atoms / structure.composition.reduced_composition.num_atoms
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/
H A Dsurface_analysis.py201 ucell_entry_comp = ucell_entry.composition.reduced_composition.as_dict()
203 if slab_clean_comp.reduced_composition != ucell_entry.composition.reduced_composition:
210 ucell_reduced_comp = ucell_comp.reduced_composition
356 label += " %s" % (cleaned.composition.reduced_composition)
923 ucell_comp = self.ucell_entry.composition.reduced_composition
926 clean_comp = s.composition.reduced_composition
928 clean_comp = entry.composition.reduced_composition
H A Dchempot_diagram.py83 self.entries = list(sorted(entries, key=lambda e: e.composition.reduced_composition))
277 draw_comps = [Composition(formula).reduced_composition for formula in formulas_to_draw]
286 if entry.composition.reduced_composition in draw_comps:
H A Dphase_diagram.py403 entries = sorted(self.entries, key=lambda e: e.composition.reduced_composition)
408 for c, g in itertools.groupby(entries, key=lambda e: e.composition.reduced_composition):
1139 if e.composition.reduced_composition == target_comp.reduced_composition:
1194 if e.composition.reduced_composition == target_comp.reduced_composition:
1437 r1 = entry1.composition.reduced_composition
1438 r2 = entry2.composition.reduced_composition
1504 r = e.composition.reduced_composition
H A Dpourbaix_diagram.py606 key=lambda x: (x.composition.reduced_composition, x.entry.energy_per_atom),
608 …by_composition = itertools.groupby(sorted_entries, key=lambda x: x.composition.reduced_composition)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/tests/
H A Dtest_surface_analysis.py93 comp = str(clean.composition.reduced_composition)
132 s.composition.reduced_composition,
133 clean.composition.reduced_composition,
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/apps/battery/
H A Dconversion_battery.py274 reduced_comp = rxn.all_comp[i].reduced_composition
325 reduced_comp = rxn.all_comp[i].reduced_composition
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/core/tests/
H A Dtest_composition.py452 Composition("Li-2Mg4", allow_negative=True).reduced_composition,
456 Composition("Li-2.5Mg4", allow_negative=True).reduced_composition,
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/core/
H A Dcomposition.py343 def reduced_composition(self) -> "Composition": member in Composition
845 comp = self.reduced_composition
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/entries/
H A Dcomputed_entries.py871 reduced_comp = structure.composition.reduced_composition
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/ext/
H A Dmatproj.py1316 comp_dict = entry.composition.reduced_composition.as_dict()