def test_combine_dynamical_matrix(self): myvc = VaspChecker(name="dynamics_split") myvc.combine_dynamical_matrix_files() shutil.move(os.path.join(testdir, "dynamics_split/DYNMAT"), os.path.join(testdir, "childdir")) shutil.move(os.path.join(testdir, "dynamics_split/DYNMAT_combined"), os.path.join(testdir, "childdir")) dynmat_compare = myvc.read_my_dynamical_matrix_file(myvc.keywords["name"], "DYNMAT_compare") dynmat_combined = myvc.read_my_dynamical_matrix_file("childdir", "DYNMAT_combined") self.assertEqual(dynmat_compare, dynmat_combined)
def test_combine_dynamical_matrix(self): myvc = VaspChecker(name="dynamics_split") myvc.combine_dynamical_matrix_files() shutil.move(os.path.join(testdir, "dynamics_split/DYNMAT"), os.path.join(testdir, "childdir")) shutil.move(os.path.join(testdir, "dynamics_split/DYNMAT_combined"), os.path.join(testdir, "childdir")) dynmat_compare = myvc.read_my_dynamical_matrix_file( myvc.keywords['name'], "DYNMAT_compare") dynmat_combined = myvc.read_my_dynamical_matrix_file( "childdir", "DYNMAT_combined") self.assertEqual(dynmat_compare, dynmat_combined)
def test_write_my_dynamical_matrix_file_without_disp_mass(self): myvc = VaspChecker(name="childdir") mydm = myvc.read_my_dynamical_matrix_file("dynamics") myvc.write_my_dynmat_without_disp_or_mass(mydm) myread = MAST.utility.MASTFile("dynamics/DYNMAT_for_PHON") myread2 = MAST.utility.MASTFile("childdir/DYNMAT") self.assertEqual(myread2.data, myread.data)
def test_read_my_dynamical_matrix_file(self): myvc = VaspChecker(name="dynamics") mydm = myvc.read_my_dynamical_matrix_file() self.assertEqual(mydm["numspec"], 1) self.assertEqual(mydm["numatoms"], 4) self.assertEqual(mydm["numdisp"], 3) self.assertEqual(mydm["massline"], " 55.847\n") self.assertEqual(mydm["atoms"][1][1]["displine"], "0.0100 0.0000 0.0000") self.assertEqual(mydm["atoms"][1][3]["displine"], "0.0000 0.0000 0.0100") self.assertEqual(mydm["atoms"][1][1]["dynmat"][0], " -0.101036 0.000000 0.000000\n") self.assertEqual(mydm["atoms"][1][3]["dynmat"][2], " 0.000000 0.000000 0.000000\n")
def test_read_my_dynamical_matrix_file(self): myvc = VaspChecker(name="dynamics") mydm = myvc.read_my_dynamical_matrix_file() self.assertEqual(mydm['numspec'], 1) self.assertEqual(mydm['numatoms'], 4) self.assertEqual(mydm['numdisp'], 3) self.assertEqual(mydm['massline'], " 55.847\n") self.assertEqual(mydm['atoms'][1][1]['displine'], "0.0100 0.0000 0.0000") self.assertEqual(mydm['atoms'][1][3]['displine'], "0.0000 0.0000 0.0100") self.assertEqual(mydm['atoms'][1][1]['dynmat'][0], " -0.101036 0.000000 0.000000\n") self.assertEqual(mydm['atoms'][1][3]['dynmat'][2], " 0.000000 0.000000 0.000000\n")
def test_forward_dynamical_matrix(self): myvc = VaspChecker(name="dynamics") myvc.forward_dynamical_matrix_file(os.path.join(testdir, "childdir")) dp = myvc.read_my_dynamical_matrix_file("dynamics") dc = myvc.read_my_dynamical_matrix_file("childdir") self.assertEqual(dp, dc)
def test_write_my_dynamical_matrix_file(self): myvc = VaspChecker(name="childdir") mydm = myvc.read_my_dynamical_matrix_file("dynamics") myvc.write_my_dynamical_matrix_file(mydm) mydm2 = myvc.read_my_dynamical_matrix_file() self.assertEqual(mydm, mydm2)