Welcome to QCflows documentation!

Contents:

• Getting Started with QCflow
  • Installation
  • Basic Usage
  • Contributing
  • Support
  • License
  • Developers
• QCflow Documentation
• QCflow.load_gaussian
  • load_data()
  • save_dictionary()
  • open_dictionary()
  • data_dic()
• QCflow.write_gaussian
  • write_gaussian()
• QCflow.write_psi4
  • write_psi4()
  • write_psi4_reorg()
• QCflow.write_xTB
  • run_xtb_optimisation()
  • load_xyz_from_file()
  • write_xTB_psi4()
  • write_xTB_psi4_reorg()
• QCflow.slurm
  • write_slurm()
  • write_slurm_psi4()
  • is_job_in_queue()
  • submit_slurm_job()
• QCflow.run_gaussian
  • rdkit_predict_conf()
  • run_calc()
  • staging_opt()
• QCflow.run_psi4
  • run_psi4()
• QCflow.run_xTB
  • run_xTB()
• QCflow.testing_data
  • success_test()
  • functional_test()
  • basis_set_test()
• QCflow.energy_calculations
  • extract_data_from_txt()
  • cal_reorg()
  • cal_HOMO()
  • cal_LUMO()
  • cal_gap()
  • cal_IP()
  • cal_EA()
• QCflow.find_torsion
  • getBond()
  • getTorsion()
  • embed_molecule()
• QCflow.torsion_parser
  • find_min_energy_index()
  • min_angle()
  • torsion_parser()
  • setting_dihedral()
  • finding_dihedral_opt()
  • find_planarity()
  • getBondLinkers()
  • getTorsion_one()
  • getTorsion_two()
  • finding_multi_planairty()
  • update_conformer_from_xyz()
  • finding_planairty_psi4()
• QCflow.fragments
  • adding_attach()
  • generate_attachment_points()
  • combine_structure()
  • make_molecule_dic_from_2_dic()
• QCflow.sa_score
  • sa_scorer()

Indices and tables

• Index

• Module Index

• Search Page