Python average_coordination_number Beispiele

Beispiel #1

 def test_average_coordination_number(self):
     xdatcar = Xdatcar(os.path.join(test_dir, 'XDATCAR.MD'))
     coordination_numbers = average_coordination_number(xdatcar.structures,
                                                        freq=1)
     self.assertAlmostEqual(coordination_numbers['Fe'], 4.771903318390836,
                            5,
                            "Coordination number not calculated properly.")

Beispiel #2

Datei: test_structure_analyzer.py Projekt: kjappelbaum/pymatgen

 def test_average_coordination_number(self):
     xdatcar = Xdatcar(os.path.join(PymatgenTest.TEST_FILES_DIR, "XDATCAR.MD"))
     coordination_numbers = average_coordination_number(xdatcar.structures, freq=1)
     self.assertAlmostEqual(
         coordination_numbers["Fe"],
         4.771903318390836,
         5,
         "Coordination number not calculated properly.",
     )

Beispiel #3

Datei: test_structure_analyzer.py Projekt: setten/pymatgen

 def test_average_coordination_number(self):
     xdatcar = Xdatcar(os.path.join(test_dir, 'XDATCAR.MD'))
     coordination_numbers = average_coordination_number(xdatcar.structures,
                                                        freq=1)
     self.assertAlmostEqual(coordination_numbers['Fe'], 4.771903318390836, 5,
                            "Coordination number not calculated properly.")