class FeffLdosTest(unittest.TestCase): filepath1 = os.path.join(test_dir, 'feff.inp') filepath2 = os.path.join(test_dir, 'ldos') l = FeffLdos.from_file(filepath1, filepath2) def test_init(self): efermi = FeffLdosTest.l.complete_dos.efermi self.assertEqual(efermi, -11.430, "Did not read correct Fermi energy from ldos file") def test_complete_dos(self): complete_dos = FeffLdosTest.l.complete_dos self.assertEqual(complete_dos.as_dict()['spd_dos']["s"]['efermi'], -11.430, "Failed to construct complete_dos dict properly") def test_as_dict_and_from_dict(self): l2 = FeffLdosTest.l.charge_transfer_to_string() d = FeffLdosTest.l.as_dict() l3 = FeffLdos.from_dict(d).charge_transfer_to_string() self.assertEqual(l2, l3, "Feffldos to and from dict does not match")
def main(): parser = argparse.ArgumentParser(description='''Convenient DOS Plotter for Feff runs. Author: Alan Dozier Version: 1.0 Last updated: April, 2013''') parser.add_argument('filename', metavar='filename', type=str, nargs=1, help='ldos%% file set to plot') parser.add_argument('filename1', metavar='filename1', type=str, nargs=1, help='feff.inp input file ') parser.add_argument('-s', '--site', dest='site', action='store_const', const=True, help='plot site projected DOS') parser.add_argument('-e', '--element', dest='element', action='store_const', const=True, help='plot element projected DOS') parser.add_argument('-o', '--orbital', dest="orbital", action='store_const', const=True, help='plot orbital projected DOS') args = parser.parse_args() f = FeffLdos.from_file(args.filename1[0], args.filename[0]) dos = f.complete_dos all_dos = OrderedDict() all_dos['Total'] = dos structure = f.complete_dos.structure if args.site: for i in xrange(len(structure)): site = structure[i] all_dos['Site ' + str(i) + " " + site.specie.symbol] = \ dos.get_site_dos(site) if args.element: all_dos.update(dos.get_element_dos()) if args.orbital: all_dos.update(dos.get_spd_dos()) plotter = DosPlotter() plotter.add_dos_dict(all_dos) plotter.show()
Version: 1.0 Last updated: April, 2013''') parser.add_argument('filename', metavar='filename', type=str, nargs=1, help='ldos%% file set to plot') parser.add_argument('filename1', metavar='filename1', type=str, nargs=1, help='feff.inp input file ') parser.add_argument('-s', '--site', dest='site', action='store_const', const=True, help='plot site projected DOS') parser.add_argument('-e', '--element', dest='element', action='store_const', const=True, help='plot element projected DOS') parser.add_argument('-o', '--orbital', dest="orbital", action='store_const', const=True, help='plot orbital projected DOS') args = parser.parse_args() f = FeffLdos.from_file(args.filename1[0], args.filename[0]) dos = f.complete_dos all_dos = OrderedDict() all_dos['Total'] = dos structure = f.complete_dos.structure if args.site: for i in xrange(len(structure)): site = structure[i] all_dos['Site ' + str(i) + " " + site.specie.symbol] = \ dos.get_site_dos(site) if args.element: all_dos.update(dos.get_element_dos()) if args.orbital:
def test_as_dict_and_from_dict(self): l2 = FeffLdosTest.l.charge_transfer_to_string() d = FeffLdosTest.l.as_dict() l3 = FeffLdos.from_dict(d).charge_transfer_to_string() self.assertEqual(l2, l3, "Feffldos to and from dict does not match")
help='plot site projected DOS') parser.add_argument('-e', '--element', dest='element', action='store_const', const=True, help='plot element projected DOS') parser.add_argument('-o', '--orbital', dest="orbital", action='store_const', const=True, help='plot orbital projected DOS') args = parser.parse_args() f = FeffLdos.from_file(args.filename1[0], args.filename[0]) dos = f.complete_dos all_dos = OrderedDict() all_dos['Total'] = dos structure = f.complete_dos.structure if args.site: for i in xrange(len(structure)): site = structure[i] all_dos['Site ' + str(i) + " " + site.specie.symbol] = \ dos.get_site_dos(site) if args.element: all_dos.update(dos.get_element_dos()) if args.orbital: