class OsziCarTest(unittest.TestCase):
def setUp(self):
#create an instance of OSZICAR file
self.x = OsziCar('./testdata/OSZICAR')
def test_attrs(self):
"Make sure load() effects"
for var in self.x.vars:
self.assertTrue(hasattr(self.x, var))
#should raise an exception for an AttributeError
self.assertRaises(AttributeError)
def test_esort(self):
"Make sure the esort() effects"
srted = self.x.esort('E0', 2)
shouldbe = np.array([(-101.21186, 326), (-101.21116, 324)],
dtype=[('var', '<f8'), ('step', '<i4')])
self.assertTrue((srted == shouldbe).all())
def test_plot(self):
"Make sure object could plot"
plot = self.x.plot('E0', mode='save')
self.assertTrue(isinstance(plot, matplotlib.figure.Figure))
class TestOsziCar(unittest.TestCase):
def setUp(self):
#create an instance of OSZICAR file
self.x = OsziCar('../testdata/OSZICAR')
def test_attrs(self):
"Make sure load() effects"
for var in self.x.vars:
self.assertTrue(hasattr(self.x, var))
#should raise an exception for an AttributeError
self.assertRaises(AttributeError)
def test_esort(self):
"Make sure the esort() effects"
srted = self.x.esort('E0', 2)
shouldbe = np.array([(-101.21186, 326), (-101.21116, 324)],
dtype=[('var', '<f8'), ('step', '<i4')])
self.assertTrue((srted == shouldbe).all())
def test_plot(self):
"Make sure object could plot"
plot = self.x.plot('E0', mode='save')
self.assertTrue(isinstance(plot, matplotlib.figure.Figure))
def test_plot(self):
"Make sure object could plot"
filename = path + "/OSZICAR"
oszicar = OsziCar(filename)
plot = oszicar.plot('E0', mode='save')
self.assertTrue(isinstance(plot, matplotlib.figure.Figure))
# Remove picture.
os.remove("E0_vs_step.png")
def test_plot(self):
"Make sure object could plot"
filename = path + "/OSZICAR"
oszicar = OsziCar(filename)
plot = oszicar.plot('E0', mode='save')
self.assertTrue(isinstance(plot, matplotlib.figure.Figure))
# Remove picture.
os.remove("E0_vs_step.png")
def test_esort(self):
"Make sure the esort() effects"
filename = path + "/OSZICAR"
oszicar = OsziCar(filename)
srted = oszicar.esort('E0', 2)
shouldbe = np.array([(-101.21186, 326), (-101.21116, 324)],
dtype=[('var', '<f8'), ('step', '<i4')])
#self.assertTrue((srted == shouldbe).all())
srted = srted.tolist()
shouldbe = shouldbe.tolist()
self.assertTrue(srted == shouldbe)
def test_esort(self):
"Make sure the esort() effects"
filename = path + "/OSZICAR"
oszicar = OsziCar(filename)
srted = oszicar.esort('E0', 2)
shouldbe = np.array([(-101.21186, 326), (-101.21116, 324)],
dtype=[('var', '<f8'), ('step', '<i4')])
#self.assertTrue((srted == shouldbe).all())
srted = srted.tolist()
shouldbe = shouldbe.tolist()
self.assertTrue(srted == shouldbe)
def test_attrs(self):
"Make sure load() effects"
filename = path + "/OSZICAR"
oszicar = OsziCar(filename)
for var in oszicar.vars:
self.assertTrue(hasattr(oszicar, var))
#should raise an exception for an AttributeError
self.assertRaises(AttributeError)
def setUp(self):
#create an instance of OSZICAR file
self.x = OsziCar('../testdata/OSZICAR')
def setUp(self):
#create an instance of OSZICAR file
self.x = OsziCar('./testdata/OSZICAR')
direct_coordinates = data
suffix = "-{}.xsd".format(step)
else: # the last step data
contcar = atomco.ContCar()
direct_coordinates = contcar.data
suffix = '-y.xsd'
# create .xsd file
status, output = subprocess.getstatusoutput('ls *.xsd | head -1')
if not output.endswith('.xsd'):
_logger.info("No .xsd file in current directory.")
sys.exit(1)
xsd = matstudio.XsdFile(filename=output)
xsd.data = direct_coordinates
# Get energy and force.
oszicar = OsziCar()
outcar = OutCar()
# Get force and energy for specific step.
idx = int(args.step) - 1 if args.step else -1
xsd.force = outcar.total_forces[idx]
_logger.info("Total Force --> {}".format(xsd.force))
xsd.energy = oszicar.E0[idx]
_logger.info("Total Energy --> {}".format(xsd.energy))
jobname = output.split('.')[0]
xsd.tofile(filename=jobname + suffix)
_logger.info("{} created.".format(jobname + suffix))
