b6a6f370eab4b7b66d350adeaca42e9b80cb138c,qcengine/programs/molpro.py,MolproExecutor,parse_output,#MolproExecutor#Any#Any#,91

Before Change

            "MP2": mp2_dipole_map,
            "CCSD": ccsd_dipole_map
        }
        extras_map = {
            "HF": scf_extras,
            "RHF": scf_extras,
            "MP2": mp2_extras,
            "CCSD": ccsd_extras
        }

        // The jobstep tag in Molpro contains output from commands (e.g. {hf}, {force})
        for jobstep in root.findall("molpro_uri:job/molpro_uri:jobstep", name_space):
            // print("jobstep.tag: ")

After Change

            if energy_map[method]["total energy"] in properties:
                final_energy = properties[energy_map[method]["total energy"]]
            else:
                raise KeyError("Could not find {:s} total energy".format(method))
        elif "Energy" in energy_map[method]:
            if energy_map[method]["Energy"] in properties:
                final_energy = properties[energy_map[method]["Energy"]]
            else:

Instances