def test_fail_mporder_withoutmp(self): '''Failing due to a mporder without specifying broadening type mp.''' infile = self.get_input('TiO2_band.out') outfile = self.get_output('TiO2.dat') cmdargs = ['-o', '1', infile, outfile] with self.assertRaises(ScriptError): dp_dos.main(cmdargs)
def test_fail_neg_mporder(self): '''Failing due to a negative order of mp function.''' infile = self.get_input('TiO2_band.out') outfile = self.get_output('TiO2.dat') cmdargs = ['-f', 'mp', '-o', '-1', infile, outfile] with self.assertRaises(ScriptError): dp_dos.main(cmdargs)
def test_pdos(self): '''PDOS with broadening-function gauss''' infile = self.get_input('dos_ti.1.out') reffile = self.get_input('band_ti1pdos.dat') outfile = self.get_output('band_ti1pdos.dat') cmdargs = ['-w', infile, outfile] dp_dos.main(cmdargs) self.assertTrue(common.nxy_file_equals(outfile, reffile))
def test_dos_spinpolarized(self): '''DOS with spin polarization and weighted occupation''' infile = self.get_input('band_spin.out') reffile = self.get_input('band_spin-polarized_weight-occ.dat') outfile = self.get_output('band_spin-polarized_weight-occ.dat') cmdargs = ['-w', infile, outfile] dp_dos.main(cmdargs) self.assertTrue(common.nxy_file_equals(outfile, reffile))
def test_dos_sigmarange(self): '''DOS with custom broadening width sigma''' infile = self.get_input('TiO2_band.out') reffile = self.get_input('TiO2_sigma-range7.dat') outfile = self.get_output('TiO2_sigma-range7.dat') cmdargs = ['-s', '7', infile, outfile] dp_dos.main(cmdargs) self.assertTrue(common.nxy_file_equals(outfile, reffile))
def test_dos_mporder(self): '''DOS with custom order of mp function''' infile = self.get_input('TiO2_band.out') reffile = self.get_input('TiO2_mporder1.dat') outfile = self.get_output('TiO2_mporder1.dat') cmdargs = ['-f', 'mp', '-o', '1', infile, outfile] dp_dos.main(cmdargs) self.assertTrue(common.nxy_file_equals(outfile, reffile))
def test_dos_fermi(self): '''DOS with broadening-function fermi and custom broadening-width''' infile = self.get_input('TiO2_band.out') reffile = self.get_input('TiO2_fermi-broadening-width0.15.dat') outfile = self.get_output('TiO2_fermi-broadening-width0.15.dat') cmdargs = ['-f', 'fermi', '-b', '0.15', infile, outfile] dp_dos.main(cmdargs) self.assertTrue(common.nxy_file_equals(outfile, reffile))
def test_dos_grid(self): '''DOS with specified grid separation''' infile = self.get_input('TiO2_band.out') reffile = self.get_input('TiO2_grid-separation.dat') outfile = self.get_output('TiO2_grid-separation.dat') cmdargs = ['-g', '0.03', infile, outfile] dp_dos.main(cmdargs) self.assertTrue(common.nxy_file_equals(outfile, reffile))
def test_dos(self): '''DOS with broadening-function gauss''' infile = self.get_input('TiO2_band.out') reffile = self.get_input('TiO2.dat') outfile = self.get_output('TiO2.dat') cmdargs = [infile, outfile] dp_dos.main(cmdargs) self.assertTrue(common.nxy_file_equals(outfile, reffile))
def test_fail_invalid_infile(self): '''Failing due to invalid input file.''' tempname = common.get_temporary_filename(self.workroot) nonexisting_infile = os.path.join(self.workdir, tempname) outfile = self.get_output('TiO2.dat') cmdargs = [nonexisting_infile, outfile] with self.assertRaises(ScriptError): dp_dos.main(cmdargs)