def parse(self):
"""
Parses the results of the Gaussian calculation, and returns a QMData object.
"""
parser = cclib.parser.Gaussian(self.output_file_path)
parser.logger.setLevel(logging.ERROR) # cf. http://cclib.sourceforge.net/wiki/index.php/Using_cclib#Additional_information
cclib_data = parser.parse()
radical_number = sum([i.radical_electrons for i in self.molecule.atoms])
qm_data = parse_cclib_data(cclib_data, radical_number + 1)
return qm_data
def parse(self):
"""
Parses the results of the Mopac calculation, and returns a QMData object.
"""
parser = self.get_parser(self.output_file_path)
parser.logger.setLevel(logging.ERROR) # cf. http://cclib.sourceforge.net/wiki/index.php/Using_cclib#Additional_information
cclib_data = parser.parse()
radical_number = self.molecule.get_radical_count()
qm_data = parse_cclib_data(cclib_data, radical_number + 1) # Should `radical_number+1` be `self.molecule.multiplicity` in the next line of code? It's the electronic ground state degeneracy.
return qm_data
def parse(self):
"""
Parses the results of the Mopac calculation, and returns a QMData object.
"""
parser = self.get_parser(self.output_file_path)
parser.logger.setLevel(
logging.ERROR
) # cf. http://cclib.sourceforge.net/wiki/index.php/Using_cclib#Additional_information
parser.rotcons = [
] # give it an attribute and it won't delete it, leaving it on the parser object
parser.molmass = None # give it an attribute and it won't delete it, leaving it on the parser object
cclib_data = parser.parse()
radical_number = self.molecule.get_radical_count()
cclib_data.rotcons = parser.rotcons # this hack required because rotcons not part of a default cclib data object
cclib_data.molmass = parser.molmass # this hack required because rotcons not part of a default cclib data object
qm_data = parse_cclib_data(
cclib_data, radical_number + 1
) # Should `radical_number+1` be `self.molecule.multiplicity` in the next line of code? It's the electronic ground state degeneracy.
return qm_data