pymatgen.io.qchem package

Subpackages

Submodules

• pymatgen.io.qchem.inputs module
  • QCInput
    • QCInput.find_sections()
    • QCInput.from_file()
    • QCInput.from_multi_jobs_file()
    • QCInput.from_string()
    • QCInput.geom_opt_template()
    • QCInput.get_string()
    • QCInput.molecule_template()
    • QCInput.multi_job_string()
    • QCInput.nbo_template()
    • QCInput.opt_template()
    • QCInput.pcm_nonels_template()
    • QCInput.pcm_template()
    • QCInput.plots_template()
    • QCInput.read_geom_opt()
    • QCInput.read_molecule()
    • QCInput.read_nbo()
    • QCInput.read_opt()
    • QCInput.read_pcm()
    • QCInput.read_pcm_nonels()
    • QCInput.read_plots()
    • QCInput.read_rem()
    • QCInput.read_scan()
    • QCInput.read_smx()
    • QCInput.read_solvent()
    • QCInput.read_svp()
    • QCInput.read_vdw()
    • QCInput.rem_template()
    • QCInput.scan_template()
    • QCInput.smx_template()
    • QCInput.solvent_template()
    • QCInput.svp_template()
    • QCInput.van_der_waals_template()
    • QCInput.write_multi_job_file()
• pymatgen.io.qchem.outputs module
  • QCOutput
    • QCOutput.as_dict()
    • QCOutput.multiple_outputs_from_file()
  • check_for_structure_changes()
  • get_percentage()
  • jump_to_header()
  • nbo_parser()
  • parse_hybridization_character()
  • parse_hyperbonds()
  • parse_natural_populations()
  • parse_perturbation_energy()
  • z_int()
• pymatgen.io.qchem.sets module
  • ForceSet
  • FreqSet
  • OptSet
  • PESScanSet
  • QChemDictSet
    • QChemDictSet.write()
  • SinglePointSet
  • TransitionStateSet
• pymatgen.io.qchem.utils module
  • lower_and_check_unique()
  • process_parsed_HESS()
  • process_parsed_coords()
  • process_parsed_fock_matrix()
  • read_matrix_pattern()
  • read_pattern()
  • read_table_pattern()

Module contents

This package implements modules for input and output to and from Qchem