def test_fail_clusterwithoutlatvecs(self):
'''Failing due to missing lattice vectors'''
infile = self.get_input('h2o.gen')
outfile = self.get_output('h2o.234.gen')
cmdargs = ['-o', outfile, infile, '2', '3', '4']
with self.assertRaises(ScriptError):
repeatgen.main(cmdargs)
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.xyz')
cmdargs = ['-o', outfile, nonexisting_infile, '2', '3', '4']
with self.assertRaises(ScriptError):
repeatgen.main(cmdargs)
def test_periodic_relcoords(self):
'''Periodic structure with relative coordinates'''
infile = self.get_input('gaas-frac.gen')
reffile = self.get_input('gaas-frac.234.gen')
outfile = self.get_output('gaas-frac.234.gen')
cmdargs = ['-o', outfile, infile, '2', '3', '4']
repeatgen.main(cmdargs)
self.assertTrue(common.gen_file_equals(outfile, reffile))
def test_fail_missing_arguments(self):
'''Failing due to missing arguments'''
infile = self.get_input('h2o.gen')
latticefile = self.get_input('h2o.latvecs')
outfile = self.get_output('h2o.234.gen')
cmdargs = ['-o', outfile, '-l', latticefile, infile, '3', '4']
with self.assertRaises(ScriptError):
repeatgen.main(cmdargs)
def test_fail_invalid_repetition(self):
'''Failing due to invalid type of repetition numbers'''
infile = self.get_input('h2o.gen')
latticefile = self.get_input('h2o.latvecs')
outfile = self.get_output('h2o.234.gen')
cmdargs = ['-o', outfile, '-l', latticefile, infile, 'a', '3', '4']
with self.assertRaises(ScriptError):
repeatgen.main(cmdargs)
def test_cluster(self):
'''Cluster with external lattice vector'''
infile = self.get_input('h2o.gen')
latticefile = self.get_input('h2o.latvecs')
reffile = self.get_input('h2o.234.gen')
outfile = self.get_output('h2o.234.gen')
cmdargs = ['-o', outfile, '-l', latticefile, infile, '2', '3', '4']
repeatgen.main(cmdargs)
self.assertTrue(common.gen_file_equals(outfile, reffile))
def test_fail_superfluous_arguments(self):
'''Failing due to superfluous arguments.'''
infile = self.get_input('h2o.gen')
latticefile = self.get_input('h2o.latvecs')
outfile = self.get_output('h2o.234.gen')
cmdargs = ['-o', outfile, '-l', latticefile, infile, '3', '4', '5',
'something']
with self.assertRaises(ScriptError):
repeatgen.main(cmdargs)
def test_stdout(self):
'''When output goes to stdout instead of file.'''
infile = self.get_input('gaas.gen')
reffile = self.get_input('gaas.234.gen')
outfile = self.get_output('gaas.234.gen')
cmdargs = [infile, '2', '3', '4']
with common.OutputCatcher() as output:
repeatgen.main(cmdargs)
outfile = output.get_as_stringio()
self.assertTrue(common.gen_file_equals(outfile, reffile))
