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Searched refs:oxidation_states (Results 1 – 12 of 12) sorted by relevance

/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/core/tests/
H A Dtest_periodic_table.py228 if len(el.oxidation_states) > 0:
229 self.assertEqual(max(el.oxidation_states), el.max_oxidation_state)
230 self.assertEqual(min(el.oxidation_states), el.min_oxidation_state)
244 self.assertEqual(el.oxidation_states, (-2, -1, 1, 2, 3, 4, 5, 6))
H A Dtest_structure.py797 oxidation_states = {"Si": -4}
798 self.structure.add_oxidation_state_by_element(oxidation_states)
803 oxidation_states[k.symbol],
806 oxidation_states = {"Fe": 2}
807 … self.assertRaises(ValueError, self.structure.add_oxidation_state_by_element, oxidation_states)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/transformations/
H A Dstandard_transformations.py94 def __init__(self, oxidation_states): argument
100 self.oxidation_states = oxidation_states
113 s.add_oxidation_state_by_element(self.oxidation_states)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/core/
H A Dcomposition.py778 _, oxidation_states = self._get_oxid_state_guesses(
783 if not oxidation_states:
788 for el, charges in oxidation_states[0].items():
882 oxids = Element(el).oxidation_states
884 oxids = Element(el).icsd_oxidation_states or Element(el).oxidation_states
H A Dstructure.py496 def add_oxidation_state_by_element(self, oxidation_states: Dict[str, float]):
509 new_sp[Species(sym, oxidation_states[sym])] = occu
514 def add_oxidation_state_by_site(self, oxidation_states: List[float]):
522 if len(oxidation_states) != len(self.sites):
524 for site, ox in zip(self.sites, oxidation_states):
H A Dperiodic_table.py403 def oxidation_states(self) -> Tuple: member in ElementBase
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/apps/battery/
H A Danalyzer.py97 … - min(e for e in Element(spec.symbol).oxidation_states if e >= lowest_oxid[spec.symbol])
H A Dconversion_battery.py379 working_ion_valence = max(Element(working_ion).oxidation_states)
H A Dinsertion_battery.py531 valence_list = Element(ion_sym).oxidation_states
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/
H A Dbond_valence.py499 def add_oxidation_state_by_site_fraction(structure, oxidation_states): argument
512 specie = Species(el.symbol, oxidation_states[i][j])
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/defects/
H A Dgenerators.py292 … probable_chgs = [ox - def_site_valence for ox in self.defect.site.specie.oxidation_states]
/dports/science/py-abipy/abipy-0.9.0/abipy/gui/
H A Doncvgui.py2058 oxi_states = element.oxidation_states