def test_commandstr(self):
'''Absolute coordinates with a comment string different to reffile'''
infile = self.get_input('h2o.gen')
reffile = self.get_input('h2o_comment.xyz')
outfile = self.get_output('h2o_comment.xyz')
cmdargs = ['-o', outfile, '-c', "something", infile]
gen2xyz.main(cmdargs)
self.assertTrue(common.xyz_file_equals(outfile, reffile))
self.assertFalse(common.xyz_file_equals(outfile, reffile,\
check_comment=True))
def test_cluster(self):
'''Absolute coordinates without external lattice vectors'''
infile = self.get_input('h2o.234.gen')
reffile = self.get_input('h2o.234.xyz')
outfile = self.get_output('h2o.234.xyz')
cmdargs = ['-o', outfile, infile]
gen2xyz.main(cmdargs)
self.assertTrue(common.xyz_file_equals(outfile, reffile))
def test_periodicabs_lattice(self):
'''Absolute coordinates with external lattice vectors'''
infile = self.get_input('h2o.gen')
latticefile = self.get_input('h2o.latvecs')
reffile = self.get_input('h2o.xyz')
outfile = self.get_output('h2o.xyz')
cmdargs = ['-l', latticefile, '-o', outfile, infile]
gen2xyz.main(cmdargs)
self.assertTrue(common.xyz_file_equals(outfile, reffile))
