TCutility
tcutility#
- tcutility package
- Subpackages
- Submodules
- tcutility.cache module
- tcutility.cite module
- tcutility.connect module
- tcutility.constants module
- tcutility.environment module
- tcutility.errors module
- tcutility.formula module
- tcutility.geometry module
- tcutility.log module
- tcutility.molecule module
- tcutility.pathfunc module
- tcutility.slurm module
- tcutility.spell_check module
- tcutility.timer module
- tcutility.typing_utilities module
- Module contents
ADFFragmentJobADFJobAMSJobCRESTJobQCGJobDFTBJobNMRJobORCAJobORCAJob.QRO()ORCAJob.basis_set()ORCAJob.charge()ORCAJob.get_input()ORCAJob.get_memory_usage()ORCAJob.ghost_atoms()ORCAJob.main()ORCAJob.method()ORCAJob.molecule()ORCAJob.multiplicity()ORCAJob.optimization()ORCAJob.output_mol_pathORCAJob.reference()ORCAJob.remove_main()ORCAJob.single_point()ORCAJob.spin_polarization()ORCAJob.transition_state()ORCAJob.vibrations()
XTBJobfrom_string()guess_fragments()load()number_of_electrons()save()write_mol_to_amv_file()write_mol_to_xyz_file()get_info()quick_status()read()ResulttimerConnectionLocalServerServerFilecache()cache_file()cite()requires_optional_package()TransformKabschTransformMolTransformget_rotmat()rotmat_to_angles()apply_rotmat()rotate()vector_align_rotmat()PyFragResultPyFragResult.coord()PyFragResult.fragmentsPyFragResult.get_geometry()PyFragResult.get_molecules()PyFragResult.get_property()PyFragResult.interaction_energy()PyFragResult.orbital_energy_gap()PyFragResult.orbs()PyFragResult.overlap()PyFragResult.set_coord()PyFragResult.set_mask()PyFragResult.set_property()PyFragResult.sfo_coefficient()PyFragResult.sort_by()PyFragResult.strain_energy()PyFragResult.total_energy()PyFragResult.ts_idx
get_pyfrag_results()concatenate_irc_trajectories()VDDChargeavg_relative_bond_length_delta()determine_ts_reactioncoordinate()validate_transitionstate()functional_name_from_path_safe_name()get_functional()get_available_functionals()timed_cache()