def test_as_dict_and_from_dict(self):
filepath1 = os.path.join(test_dir, 'xmu.dat')
filepath2 = os.path.join(test_dir, 'feff.inp')
x = Xmu.from_file(filepath1, filepath2)
data = x.data.tolist()
d = x.as_dict()
x2 = Xmu.from_dict(d)
data2 = x2.data.tolist()
self.assertEqual(data, data2, "Xmu to and from dict does not match")
def test_to_dict_and_from_dict(self):
filepath1 = os.path.join(test_dir, 'xmu.dat')
filepath2 = os.path.join(test_dir, 'feff.inp')
x = Xmu.from_file(filepath1, filepath2)
data=x.data.tolist()
d=x.to_dict
x2 = Xmu.from_dict(d)
data2= x2.data.tolist()
self.assertEqual(data, data2,
"Xmu to and from dict does not match")
parser = argparse.ArgumentParser(description='''Convenient DOS Plotter for Feff runs.
Author: Alan Dozier
Version: 1.0
Last updated: August, 2012''')
parser.add_argument('filename', metavar='filename', type=str, nargs=1,
help='xmu file to plot')
parser.add_argument('filename1', metavar='filename1', type=str, nargs=1,
help='feff.inp filename to import')
plt = get_publication_quality_plot(12, 8)
color_order = ['r', 'b', 'g', 'c', 'k', 'm', 'y']
args = parser.parse_args()
xmu = Xmu.from_file(args.filename[0], args.filename1[0])
data = xmu.to_dict
plt.title(data['calc'] + ' Feff9.6 Calculation for ' + data['atom'] + ' in ' +
data['formula'] + ' unit cell')
plt.xlabel('Energies (eV)')
plt.ylabel('Absorption Cross-section')
x = data['energies']
y = data['scross']
tle = 'Single ' + data['atom'] + ' ' + data['edge'] + ' edge'
plt.plot(x, y, color_order[1 % 7], label=tle)
y = data['across']
tle = data['atom'] + ' ' + data['edge'] + ' edge in ' + data['formula']
def test_init(self):
filepath1 = os.path.join(test_dir, 'xmu.dat')
filepath2 = os.path.join(test_dir, 'feff.inp')
x = Xmu.from_file(filepath1, filepath2)
self.assertEqual(x.absorbing_atom, 'O',
"failed to read xmu.dat file properly")
parser.add_argument('filename',
metavar='filename',
type=str,
nargs=1,
help='xmu file to plot')
parser.add_argument('filename1',
metavar='filename1',
type=str,
nargs=1,
help='feff.inp filename to import')
plt = get_publication_quality_plot(12, 8)
color_order = ['r', 'b', 'g', 'c', 'k', 'm', 'y']
args = parser.parse_args()
xmu = Xmu.from_file(args.filename[0], args.filename1[0])
data = xmu.to_dict
plt.title(data['calc'] + ' Feff9.6 Calculation for ' + data['atom'] + ' in ' +
data['formula'] + ' unit cell')
plt.xlabel('Energies (eV)')
plt.ylabel('Absorption Cross-section')
x = data['energies']
y = data['scross']
tle = 'Single ' + data['atom'] + ' ' + data['edge'] + ' edge'
plt.plot(x, y, color_order[1 % 7], label=tle)
y = data['across']
tle = data['atom'] + ' ' + data['edge'] + ' edge in ' + data['formula']
def test_init(self):
filepath1 = os.path.join(test_dir, 'xmu.dat')
filepath2 = os.path.join(test_dir, 'feff.inp')
x = Xmu.from_file(filepath1, filepath2)
self.assertEqual(x.absorbing_atom, 'O',
"failed to read xmu.dat file properly")
