m_bs_qm_frequencies, m_bs_qm_intensities, m_bs_qm_snapnums_f = get_CO2_frequencies_d(outputfiles[CO2_type][method][basis_set][n_qm], do_4fs=True) frequencies[CO2_type][method][basis_set][n_qm] = m_bs_qm_frequencies intensities[CO2_type][method][basis_set][n_qm] = m_bs_qm_intensities snapnums_f[CO2_type][method][basis_set][n_qm] = m_bs_qm_snapnums_f print("Parsing dipoles...") for CO2_type in CO2_types: dipoles[CO2_type] = dict() snapnums_d[CO2_type] = dict() for method in methods: dipoles[CO2_type][method] = dict() snapnums_d[CO2_type][method] = dict() for basis_set in outputfiles[CO2_type][method]: dipoles[CO2_type][method][basis_set] = dict() snapnums_d[CO2_type][method][basis_set] = dict() for n_qm in (0, ): m_bs_qm_dipoles, m_bs_qm_snapnums_d = get_dipoles_d(outputfiles[CO2_type][method][basis_set][n_qm]) dipoles[CO2_type][method][basis_set][n_qm] = m_bs_qm_dipoles snapnums_d[CO2_type][method][basis_set][n_qm] = m_bs_qm_snapnums_d with open('frequencies.pypickle', 'wb') as picklefile: pickle.dump(frequencies, picklefile) with open('intensities.pypickle', 'wb') as picklefile: pickle.dump(intensities, picklefile) with open('dipoles.pypickle', 'wb') as picklefile: pickle.dump(dipoles, picklefile) with open('snapnums_frequencies.pypickle', 'wb') as picklefile: pickle.dump(snapnums_f, picklefile) with open('snapnums_dipoles.pypickle', 'wb') as picklefile: pickle.dump(snapnums_d, picklefile) elif args.parse_operation == "read": print("Reading frequency data from: {}".format(os.path.abspath('frequencies.pypickle')))
with open('frequencies.pypickle', 'wb') as picklefile: pickle.dump(frequencies_CO2_d, picklefile) with open('intensities.pypickle', 'wb') as picklefile: pickle.dump(intensities_CO2_d, picklefile) with open('frequencies_noCT.pypickle', 'wb') as picklefile: pickle.dump(frequencies_noCT_CO2_d, picklefile) with open('intensities_noCT.pypickle', 'wb') as picklefile: pickle.dump(intensities_noCT_CO2_d, picklefile) with open('snapnums_frequencies.pypickle', 'wb') as picklefile: pickle.dump(snapnums_frequencies_d, picklefile) with open('snapnums_frequencies_noCT.pypickle', 'wb') as picklefile: pickle.dump(snapnums_frequencies_noCT_d, picklefile) if args.parse_dipoles: print("Parsing dipoles...") dipoles_0qm, snapnums_dipoles_0qm = get_dipoles_d(filenames_freq_0qm) dipoles_1qm, snapnums_dipoles_1qm = get_dipoles_d(filenames_freq_1qm) dipoles_2qm, snapnums_dipoles_2qm = get_dipoles_d(filenames_freq_2qm) dipoles_3qm, snapnums_dipoles_3qm = get_dipoles_d(filenames_freq_3qm) dipoles_d = { 0: dipoles_0qm, 1: dipoles_1qm, 2: dipoles_2qm, 3: dipoles_3qm, } snapnums_dipoles_d = { 0: snapnums_dipoles_0qm, 1: snapnums_dipoles_1qm, 2: snapnums_dipoles_2qm, 3: snapnums_dipoles_3qm, }