def convert_logs(logsets):
converted = []
for key in logsets:
nvals = []
homovals = []
lumovals = []
gapvals = []
for num, log in logsets[key]:
parser = fileparser.Log(log)
nvals.append(num)
homovals.append(parser["H**O"])
lumovals.append(parser["LUMO"])
gapvals.append(parser["ExcitationEnergy1"])
f = StringIO(name=key)
f.write(', '.join(nvals) + '\n')
f.write(', '.join(homovals) + '\n')
f.write(', '.join(lumovals) + '\n')
f.write(', '.join(gapvals) + '\n')
f.seek(0)
converted.append(f)
return converted
def convert_logs(logsets):
converted = []
for key in logsets:
nvals = []
homovals = []
lumovals = []
gapvals = []
for num, log in logsets[key]:
parser = fileparser.Log(log)
nvals.append(num)
homovals.append(parser["H**O"])
lumovals.append(parser["LUMO"])
gapvals.append(parser["ExcitationEnergy1"])
f = StringIO(name=key)
f.write(', '.join(nvals) + '\n')
f.write(', '.join(homovals) + '\n')
f.write(', '.join(lumovals) + '\n')
f.write(', '.join(gapvals) + '\n')
f.seek(0)
converted.append(f)
return converted
