Searched refs:AdsorbateSiteFinder (Results 1 – 5 of 5) sorted by relevance
| /dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/tests/ |
| H A D | test_adsorption.py | 37 self.asf_211 = AdsorbateSiteFinder(self.slab_dict["211"])
38 self.asf_100 = AdsorbateSiteFinder(self.slab_dict["100"])
39 self.asf_111 = AdsorbateSiteFinder(self.slab_dict["111"])
40 self.asf_110 = AdsorbateSiteFinder(self.slab_dict["110"])
41 self.asf_struct = AdsorbateSiteFinder(Structure.from_sites(self.slab_dict["111"].sites))
44 asf_100 = AdsorbateSiteFinder(self.slab_dict["100"])
45 asf_111 = AdsorbateSiteFinder(self.slab_dict["111"])
49 asf = AdsorbateSiteFinder.from_bulk_and_miller(self.structure, (1, 1, 1))
55 asf = AdsorbateSiteFinder.from_bulk_and_miller(self.structure, (1, 0, 0))
62 asf = AdsorbateSiteFinder.from_bulk_and_miller(self.structure, (1, 1, 1))
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| /dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/core/ |
| H A D | interface.py | 16 from pymatgen.analysis.adsorption import AdsorbateSiteFinder
238 … list(chain.from_iterable(AdsorbateSiteFinder(substrate).find_adsorption_sites().values())),
244 list(chain.from_iterable(AdsorbateSiteFinder(film).find_adsorption_sites().values())),
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| /dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/ |
| H A D | adsorption.py | 39 class AdsorbateSiteFinder: class
730 asf = AdsorbateSiteFinder(orig_slab)
734 asf = AdsorbateSiteFinder(inverse_slab)
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| /dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/transformations/ |
| H A D | advanced_transformations.py | 22 from pymatgen.analysis.adsorption import AdsorbateSiteFinder
1700 sitefinder = AdsorbateSiteFinder(
1864 sitefinder = AdsorbateSiteFinder(
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| /dports/science/py-pymatgen/pymatgen-2022.0.15/ |
| H A D | CHANGES.rst | 521 * Convenience Transformations for AdsorbateSiteFinder (@mkhorton)
537 * Improvements to AdsorbateSiteFinder (@oxana-a)
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