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)
