def test_clusterStrain(self):
'''Cluster with positive isotropic strain (using default)'''
infile = self.get_input('h2o.gen')
reffile = self.get_input('h2o.isostrain.gen')
outfile = self.get_output('h2o.isostrain.gen')
cmdargs = ['-o', outfile, infile, '10']
straingen.main(cmdargs)
self.assertTrue(common.gen_file_equals(outfile, reffile))
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_clusterStrainXZ(self):
'''Cluster with xz strain'''
infile = self.get_input('h2o.gen')
reffile = self.get_input('h2o.xz.gen')
outfile = self.get_output('h2o.xz.gen')
cmdargs = ['-o', outfile, '-c', 'xz', infile, '10']
straingen.main(cmdargs)
self.assertTrue(common.gen_file_equals(outfile, reffile))
def test_clusterStrainNegOpt(self):
'''Cluster with negative isotropic strain (using explicit component)'''
infile = self.get_input('h2o.gen')
reffile = self.get_input('h2o.negisostrain.gen')
outfile = self.get_output('h2o.negisostrain.gen')
cmdargs = ['-o', outfile, '-c', 'I', infile, '-10']
straingen.main(cmdargs)
self.assertTrue(common.gen_file_equals(outfile, reffile))
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_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_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))
def test_FracSuperStrain(self):
'''Supercell (fractional) with positive isotropic strain (using
default)'''
infile = self.get_input('gaas-frac.gen')
reffile = self.get_input('gaas-frac.isostrain.gen')
outfile = self.get_output('gaas-frac.isostrain.gen')
cmdargs = ['-o', outfile, infile, '10']
straingen.main(cmdargs)
self.assertTrue(common.gen_file_equals(outfile, reffile))
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))
def test_stdout(self):
'''When output goes to stdout instead of file.'''
infile = self.get_input('h2o.gen')
reffile = self.get_input('h2o.isostrain.gen')
outfile = self.get_output('h2o.isostrain.gen')
cmdargs = [infile, '10']
with common.OutputCatcher() as output:
straingen.main(cmdargs)
outfile = output.get_as_stringio()
self.assertTrue(common.gen_file_equals(outfile, reffile))
