def test_parse_chemical_potentials_section(self):
myip = InputParser(inputfile="neb_with_phonons.inp")
minput = MASTFile("%s/chemical_potential_lines.txt" % testdir)
cleanlines = list()
for line in minput.data:
cleanlines.append(line.strip())
myoptions = InputOptions()
myip.parse_chemical_potentials_section('chemical_potentials',cleanlines,myoptions)
print myoptions
mdict=dict()
mdict['As rich']=dict()
mdict['As rich']['As']=3.5
mdict['As rich']['Ga']=4.5
mdict['Ga rich']=dict()
mdict['Ga rich']['As']=4.5
mdict['Ga rich']['Ga']=3.5
self.assertEqual(myoptions.options['chemical_potentials'],mdict)
def test_parse_chemical_potentials_section(self):
myip = InputParser(inputfile="neb_with_phonons.inp")
minput = MASTFile("%s/chemical_potential_lines.txt" % testdir)
cleanlines = list()
for line in minput.data:
cleanlines.append(line.strip())
myoptions = InputOptions()
myip.parse_chemical_potentials_section('chemical_potentials',
cleanlines, myoptions)
print myoptions
mdict = dict()
mdict['As rich'] = dict()
mdict['As rich']['As'] = 3.5
mdict['As rich']['Ga'] = 4.5
mdict['Ga rich'] = dict()
mdict['Ga rich']['As'] = 4.5
mdict['Ga rich']['Ga'] = 3.5
self.assertEqual(myoptions.options['chemical_potentials'], mdict)
