rdmc.external

• rdmc.external.rmg
  • check_isomorphic_molecules()
  • find_reaction_family()
  • from_rdkit_mol()
  • generate_reaction_complex()
  • load_rmg_database()
  • load_rxn_family_database()
• rdmc.external.inpwriter
  • rdmc.external.inpwriter.gaussian
    • write_gaussian_config()
    • write_gaussian_freq()
    • write_gaussian_gsm()
    • write_gaussian_inp()
    • write_gaussian_irc()
    • write_gaussian_opt()
  • rdmc.external.inpwriter.qchem
    • write_qchem_freq()
    • write_qchem_irc()
    • write_qchem_opt()
  • rdmc.external.inpwriter.orca
    • write_orca_freq()
    • write_orca_gsm()
    • write_orca_irc()
    • write_orca_opt()
  • rdmc.external.inpwriter.utils
• rdmc.external.logparser
  • rdmc.external.logparser.base
    • BaseLog
      • BaseLog.auto_update_prop()
      • BaseLog.finished
      • BaseLog.is_ts
      • BaseLog.job_type
      • BaseLog.opt_criteria
      • BaseLog.require_job_type()
      • BaseLog.require_ts()
      • BaseLog.schemes
      • BaseLog.success
      • BaseLog.termination_time
      • BaseLog.time_regex
    • CclibLog
      • CclibLog.all_geometries
      • CclibLog.cclib_results
      • CclibLog.charge
      • CclibLog.converged_geometries
      • CclibLog.freqs
      • CclibLog.get_best_opt_geom()
      • CclibLog.get_converged_geom_idx()
      • CclibLog.get_irc_midpoint()
      • CclibLog.get_lowest_e_geometry()
      • CclibLog.get_mol()
      • CclibLog.get_scannames()
      • CclibLog.get_scanparams()
      • CclibLog.get_scf_energies()
      • CclibLog.get_xyzs()
      • CclibLog.guess_rxn_from_irc()
      • CclibLog.guess_rxn_from_normal_mode()
      • CclibLog.initial_geometry
      • CclibLog.interact_freq()
      • CclibLog.interact_irc()
      • CclibLog.interact_opt()
      • CclibLog.interact_scan()
      • CclibLog.multiplicity
      • CclibLog.neg_freqs
      • CclibLog.num_all_geoms
      • CclibLog.num_converged_geoms
      • CclibLog.num_neg_freqs
      • CclibLog.opt_convergence
      • CclibLog.optstatus
      • CclibLog.plot_irc_energies()
      • CclibLog.plot_opt_convergence()
      • CclibLog.plot_scan_energies()
      • CclibLog.view_freq()
      • CclibLog.view_mol()
      • CclibLog.view_traj()
  • rdmc.external.logparser.gaussian
    • GaussianLog
      • GaussianLog.opt_criteria
      • GaussianLog.time_regex
  • rdmc.external.logparser.qchem
    • QChemLog
      • QChemLog.get_mol()
      • QChemLog.get_scf_energies()
      • QChemLog.opt_critieria
      • QChemLog.time_regex
  • rdmc.external.logparser.orca
    • ORCALog
      • ORCALog.multiplicity
      • ORCALog.opt_criteria
      • ORCALog.time_regex
  • rdmc.external.logparser.utils
    • cached_property
    • scheme_to_dict()