Python contains_peroxide示例

示例#1

    def test_contains_peroxide(self):

        for f in ['LiFePO4', 'NaFePO4', 'Li3V2(PO4)3', 'Li2O']:
            self.assertFalse(contains_peroxide(self.get_structure(f)))

        for f in ['Li2O2', "K2O2"]:
            self.assertTrue(contains_peroxide(self.get_structure(f)))

示例#2

文件： test_structure_analyzer.py 项目： setten/pymatgen

    def test_contains_peroxide(self):

        for f in ['LiFePO4', 'NaFePO4', 'Li3V2(PO4)3', 'Li2O']:
            self.assertFalse(contains_peroxide(self.get_structure(f)))

        for f in ['Li2O2', "K2O2"]:
            self.assertTrue(contains_peroxide(self.get_structure(f)))

示例#3

    def test_contains_peroxide(self):

        for f in ["LiFePO4", "NaFePO4", "Li3V2(PO4)3", "Li2O"]:
            self.assertFalse(contains_peroxide(self.get_structure(f)))

        for f in ["Li2O2", "K2O2"]:
            self.assertTrue(contains_peroxide(self.get_structure(f)))

示例#4

文件： test_structure_analyzer.py 项目： jesuansito/pymatgen

    def test_contains_peroxide(self):

        for filename in ['LiFePO4', 'NaFePO4', 'Li3V2(PO4)3', 'Li2O']:
            filepath = os.path.join(test_dir, "{}.cif".format(filename))
            parser = CifParser(filepath)
            s = parser.get_structures()[0]
            self.assertFalse(contains_peroxide(s))

        for filename in ['Li2O2', "K2O2"]:
            filepath = os.path.join(test_dir, "{}.cif".format(filename))
            parser = CifParser(filepath)
            s = parser.get_structures()[0]
            self.assertTrue(contains_peroxide(s))

示例#5

文件： test_structure_analyzer.py 项目： sikisis/pymatgen

    def test_contains_peroxide(self):

        for filename in ['LiFePO4', 'NaFePO4', 'Li3V2(PO4)3', 'Li2O']:
            filepath = os.path.join(test_dir, "{}.cif".format(filename))
            parser = CifParser(filepath)
            s = parser.get_structures()[0]
            self.assertFalse(contains_peroxide(s))

        for filename in ['Li2O2', "K2O2"]:
            filepath = os.path.join(test_dir, "{}.cif".format(filename))
            parser = CifParser(filepath)
            s = parser.get_structures()[0]
            self.assertTrue(contains_peroxide(s))

示例#6

def list_contains_peroxide(list_struc):
    return [
        contains_peroxide(structure, relative_cutoff=1.1)
        for structure in list_struc
    ]