Searched refs:reduced_composition (Results 1 – 11 of 11) sorted by relevance
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/phonon/ |
H A D | dos.py | 189 …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
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/ |
H A D | surface_analysis.py | 201 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
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H A D | chempot_diagram.py | 83 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:
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H A D | phase_diagram.py | 403 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
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H A D | pourbaix_diagram.py | 606 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)
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/tests/ |
H A D | test_surface_analysis.py | 93 comp = str(clean.composition.reduced_composition) 132 s.composition.reduced_composition, 133 clean.composition.reduced_composition,
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/apps/battery/ |
H A D | conversion_battery.py | 274 reduced_comp = rxn.all_comp[i].reduced_composition 325 reduced_comp = rxn.all_comp[i].reduced_composition
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/core/tests/ |
H A D | test_composition.py | 452 Composition("Li-2Mg4", allow_negative=True).reduced_composition, 456 Composition("Li-2.5Mg4", allow_negative=True).reduced_composition,
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/core/ |
H A D | composition.py | 343 def reduced_composition(self) -> "Composition": member in Composition 845 comp = self.reduced_composition
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/entries/ |
H A D | computed_entries.py | 871 reduced_comp = structure.composition.reduced_composition
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/ext/ |
H A D | matproj.py | 1316 comp_dict = entry.composition.reduced_composition.as_dict()
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