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_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)
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)
