Home
last modified time | relevance | path

Searched refs:from_sites (Results 1 – 25 of 30) sorted by relevance

12

/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/core/
H A Dinterface.py173 return Structure.from_sites(self.substrate_sites)
196 return Structure.from_sites(self.film_sites)
222 struct_copy = Structure.from_sites(self)
326 s = Structure.from_sites(sites)
492 top_plane = Structure.from_sites(top_plane_sites)
H A Dstructure.py723 def from_sites( member in IStructure
1118 return Structure.from_sites(new_sites, charge=new_charge)
1661 return self.__class__.from_sites(sites, charge=self._charge)
1743 return self.__class__.from_sites(new_sites, charge=self._charge)
2170 subset_structure = Structure.from_sites(disordered_sites)
2270 return cls.from_sites(sites, charge=charge)
2430 return cls.from_sites(s)
2659 def from_sites( member in IMolecule
2727 return tuple(self.__class__.from_sites(cluster) for cluster in clusters)
3108 return cls.from_sites(m)
[all …]
H A Dsurface.py343 s = Structure.from_sites(sites)
521 s = Structure.from_sites(sites)
916 self.oriented_unit_cell = Structure.from_sites(single, to_unit_cell=True)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/command_line/
H A Denumlib_caller.py212 finder = SpacegroupAnalyzer(Structure.from_sites(ss), self.symm_prec)
411 structs.append(Structure.from_sites(sorted(sites)))
/dports/science/py-abipy/abipy-0.9.0/abipy/iotools/
H A Dcube.py80 structure = Structure.from_sites(sites=sites)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/defects/
H A Dutils.py628 structure = Structure.from_sites(sites=constrained_sites)
788 new_s = Structure.from_sites(self.structure)
825 new_s = Structure.from_sites(self.structure)
835 s = Structure.from_sites(self.framework)
860 vis.set_structure(Structure.from_sites(self.structure))
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/structure_prediction/
H A Dvolume_predictor.py205 reduced_structure = Structure.from_sites(sub_sites)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/core/tests/
H A Dtest_structure.py1173 s = Structure.from_sites(self.structure, to_unit_cell=True)
1177 s = Structure.from_sites(self.structure)
1185 s = Structure.from_sites(self.structure)
1197 s = Structure.from_sites(s, charge=1)
1266 cluster = Molecule.from_sites(structure.extract_cluster([site]))
1653 cluster = Molecule.from_sites(mol.extract_cluster([mol[0]]))
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/transformations/
H A Dstandard_transformations.py579 structure = Structure.from_sites(structure)
608 s = Structure.from_sites(structure)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/
H A Dstructure_matcher.py653 ss = Structure.from_sites(s)
1150 temp = Structure.from_sites(sites)
1166 return Structure.from_sites(sites)
H A Ddimensionality.py159 …component_structure = Structure.from_sites([bonded_structure.structure[n] for n in sorted(graph.no…
H A Dmolecule_matcher.py962 p_prime = Molecule.from_sites([p[i] for i in inds])
1056 p_prime = Molecule.from_sites([p[i] for i in inds])
H A Dpath_finder.py140 sum_struct = Structure.from_sites(sum_struct, validate_proximity=False)
H A Dadsorption.py215 surf_str = Structure.from_sites(self.surface_sites)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/tests/
H A Dtest_adsorption.py41 self.asf_struct = AdsorbateSiteFinder(Structure.from_sites(self.slab_dict["111"].sites))
H A Dtest_molecule_matcher.py87 mol = Molecule.from_sites(struct)
130 mol = Molecule.from_sites(struct)
H A Dtest_structure_matcher.py477 s1 = Structure.from_sites([s1[i] for i in shuffle])
569 s1 = Structure.from_sites([s1[i] for i in shuffle])
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/magnetism/
H A Danalyzer.py371 structure = Structure.from_sites(sites)
612 s = Structure.from_sites([self.structure[idx] for idx in sorted_indices])
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/symmetry/
H A Danalyzer.py425 prim = Structure.from_sites(new_sites)
451 return Structure.from_sites(new_sites)
453 return Structure.from_sites(new_sites)
/dports/science/py-abipy/abipy-0.9.0/abipy/core/
H A Dstructure.py717 structure = self.__class__.from_sites(self)
1158 return self.__class__.from_sites(sorted(self.sites, key=lambda site: site.specie.Z))
1873 new_structure = self.__class__.from_sites(new_sites)
1939 new_structure = self.__class__.from_sites(new_sites)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/gb/
H A Dgrain.py171 s = Structure.from_sites(sites)
219 return Structure.from_sites(top_sites)
230 return Structure.from_sites(bottom_sites)
305 s = Structure.from_sites(sites)
788 s_near_gb = Structure.from_sites(sites_near_gb)
791 gb_with_vac = Structure.from_sites(all_sites)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/lammps/
H A Dutils.py101 self.molecule = Molecule.from_sites(self.molecule.sites)
H A Ddata.py921 sites = Molecule.from_sites(sites)
/dports/science/py-abipy/abipy-0.9.0/abipy/abio/
H A Dfactories.py168 structure = Structure.from_sites(structure)
171 structure = Structure.from_sites(structure)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/vis/
H A Dstructure_vtk.py230 s = Structure.from_sites(structure, to_unit_cell=to_unit_cell)

12