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.gen')
cmdargs = ['-o', outfile, nonexisting_infile]
with self.assertRaises(ScriptError):
xyz2gen.main(cmdargs)
def test_cluster(self):
'''Absolute coordinates without external lattice vectors'''
infile = self.get_input('h2o.234.xyz')
reffile = self.get_input('h2o.234.gen')
outfile = self.get_output('h2o.234.gen')
cmdargs = ['-o', outfile, infile]
xyz2gen.main(cmdargs)
self.assertTrue(common.gen_file_equals(outfile, reffile))
def test_fraccoords_lattice(self):
'''Fractional coordinates with external lattice vectors'''
infile = self.get_input('gaas-frac.xyz')
latticefile = self.get_input('gaas-frac.latvecs')
reffile = self.get_input('gaas-frac.gen')
outfile = self.get_output('gaas-frac.gen')
cmdargs = ['-o', outfile, '-l', latticefile, '-f', infile]
xyz2gen.main(cmdargs)
self.assertTrue(common.gen_file_equals(outfile, reffile))
def test_periodicabs_lattice(self):
'''Absolute coordinates with external lattice vectors'''
infile = self.get_input('h2o.xyz')
latticefile = self.get_input('h2o.latvecs')
reffile = self.get_input('h2o.gen')
outfile = self.get_output('h2o.gen')
cmdargs = ['-l', latticefile, '-o', outfile, infile]
xyz2gen.main(cmdargs)
self.assertTrue(common.gen_file_equals(outfile, reffile))