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('h2o.234.cif')
cmdargs = ['-o', outfile, nonexisting_infile]
with self.assertRaises(ScriptError):
gen2cif.main(cmdargs)
def test_fraccoords(self):
'''Fractional coordinates'''
infile = self.get_input('gaas-frac.gen')
reffile = self.get_input('gaas-frac.cif')
outfile = self.get_output('gaas-frac.cif')
cmdargs = ['-o', outfile, infile]
gen2cif.main(cmdargs)
self.assertTrue(common.cif_file_equals(outfile, reffile))
def test_customcell(self):
'''Absolute coordinates with custom size cubic cell'''
infile = self.get_input('h2o.234.gen')
reffile = self.get_input('h2o.234-customcell.cif')
outfile = self.get_output('h2o.234-customcell.cif')
cmdargs = ['-o', outfile, '-c', '10', infile]
gen2cif.main(cmdargs)
self.assertTrue(common.cif_file_equals(outfile, reffile))
def test_periodic(self):
'''Absolute coordinates with periodic geometry'''
infile = self.get_input('h2o.gen')
reffile = self.get_input('h2o.cif')
outfile = self.get_output('h2o.cif')
cmdargs = ['-o', outfile, infile]
gen2cif.main(cmdargs)
self.assertTrue(common.cif_file_equals(outfile, reffile))
def test_cluster(self):
'''Absolute coordinates with a default size cubic cell'''
infile = self.get_input('h2o.234.gen')
reffile = self.get_input('h2o.234.cif')
outfile = self.get_output('h2o.234.cif')
cmdargs = ['-o', outfile, infile]
gen2cif.main(cmdargs)
self.assertTrue(common.cif_file_equals(outfile, reffile))
