def test_read_my_displacement_file(self):
myvc = VaspChecker(name="dynamics")
mydisp = myvc.read_my_displacement_file(myvc.keywords["name"], "XDATCAR_vasp522")
self.assertEqual(mydisp["numatoms"], 4)
self.assertEqual(mydisp["configs"][6][0], " 0.00000000 0.00000000 0.00286262\n")
mydisp = myvc.read_my_displacement_file(myvc.keywords["name"], "XDATCAR_vasp5211")
self.assertEqual(mydisp["numatoms"], 4)
self.assertEqual(mydisp["configs"][2][1], " 0.50244722 0.50000000 0.00000000\n")
def test_combine_displacement_files(self):
myvc = VaspChecker(name="dynamics_split")
myvc.combine_displacement_files()
shutil.move(os.path.join(testdir, "dynamics_split/XDATCAR"), os.path.join(testdir, "childdir"))
shutil.move(os.path.join(testdir, "dynamics_split/XDATCAR_combined"), os.path.join(testdir, "childdir"))
disp_compare = myvc.read_my_displacement_file(myvc.keywords["name"], "XDATCAR_compare")
disp_combined = myvc.read_my_displacement_file("childdir", "XDATCAR_combined")
print "COMPARE"
for key, value in disp_compare.iteritems():
self.assertEqual(value, disp_combined[key])
def test_write_my_displacement_file(self):
myvc = VaspChecker(name="childdir")
mydisp = myvc.read_my_displacement_file("dynamics", "XDATCAR_vasp5211")
myvc.write_my_displacement_file(mydisp)
mydisp2 = myvc.read_my_displacement_file()
self.assertEqual(mydisp, mydisp2)
mydisp = myvc.read_my_displacement_file("dynamics", "XDATCAR_vasp522")
myvc.write_my_displacement_file(mydisp)
mydisp2 = myvc.read_my_displacement_file()
self.assertEqual(mydisp, mydisp2)
def test_write_my_displacement_file(self):
myvc = VaspChecker(name="childdir")
mydisp = myvc.read_my_displacement_file("dynamics", "XDATCAR_vasp5211")
myvc.write_my_displacement_file(mydisp)
mydisp2 = myvc.read_my_displacement_file()
self.assertEqual(mydisp, mydisp2)
mydisp = myvc.read_my_displacement_file("dynamics", "XDATCAR_vasp522")
myvc.write_my_displacement_file(mydisp)
mydisp2 = myvc.read_my_displacement_file()
self.assertEqual(mydisp, mydisp2)
def test_read_my_displacement_file(self):
myvc = VaspChecker(name="dynamics")
mydisp = myvc.read_my_displacement_file(myvc.keywords['name'],
"XDATCAR_vasp522")
self.assertEqual(mydisp['numatoms'], 4)
self.assertEqual(mydisp['configs'][6][0],
" 0.00000000 0.00000000 0.00286262\n")
mydisp = myvc.read_my_displacement_file(myvc.keywords['name'],
"XDATCAR_vasp5211")
self.assertEqual(mydisp['numatoms'], 4)
self.assertEqual(mydisp['configs'][2][1],
" 0.50244722 0.50000000 0.00000000\n")
def test_combine_displacement_files(self):
myvc = VaspChecker(name="dynamics_split")
myvc.combine_displacement_files()
shutil.move(os.path.join(testdir, "dynamics_split/XDATCAR"),
os.path.join(testdir, "childdir"))
shutil.move(os.path.join(testdir, "dynamics_split/XDATCAR_combined"),
os.path.join(testdir, "childdir"))
disp_compare = myvc.read_my_displacement_file(myvc.keywords['name'],
"XDATCAR_compare")
disp_combined = myvc.read_my_displacement_file("childdir",
"XDATCAR_combined")
print "COMPARE"
for key, value in disp_compare.iteritems():
self.assertEqual(value, disp_combined[key])
def test_forward_displacement(self):
myvc = VaspChecker(name="dynamics")
myvc.forward_displacement_file(os.path.join(testdir, "childdir"))
dp = myvc.read_my_displacement_file("dynamics")
dc = myvc.read_my_displacement_file("childdir")
self.assertEqual(dp, dc)
def test_forward_displacement(self):
myvc = VaspChecker(name="dynamics")
myvc.forward_displacement_file(os.path.join(testdir, "childdir"))
dp = myvc.read_my_displacement_file("dynamics")
dc = myvc.read_my_displacement_file("childdir")
self.assertEqual(dp, dc)
