Index

A

add_fragment() (ADFFragmentJob method) add_nics_point() (NMRJob method) add_postamble() (Job method) add_postscript() (Job method) add_preamble() (Job method) add_server() (Job method) ADFFragmentJob (class in tcutility.job.adf) ADFJob (class in tcutility.job.adf) align_to_plane() (MolTransform method)

align_to_vector() (MolTransform method) alpb() (QCGJob method) AMSJob (class in tcutility.job.ams) ANGLE (GeometricParameter attribute) angstrom (Emojis attribute) apply() (Transform method) apply_rotmat() (in module tcutility.geometry) as_plams_settings() (Result method) atom_number() (in module tcutility.data.atom)

B

basis_set() (ADFJob method) (ORCAJob method)

best_conformer_path (CRESTJob property) best_ensemble_path (QCGJob property) boxed() (in module tcutility.log)

C

cache() (in module tcutility.cache) cache_file() (in module tcutility.cache) caller_name() (in module tcutility.log) can_skip() (DensfJob method) (Job method) cancel (Emojis attribute) center() (MolTransform method) charge() (AMSJob method) (CRESTJob method) (ORCAJob method) (XTBJob method) check() (in module tcutility.spell_check)

cite() (in module tcutility.cite) color() (in module tcutility.data.atom) combine_transforms() (Transform method) conformer_directory (CRESTJob property) constraint() (AMSJob method) COORDINATE (GeometricParameter attribute) copy() (Job method) (Result method) copy_atom() (in module tcutility.job.adf) crest_path (CRESTJob property) CRESTJob (class in tcutility.job.crest) critical() (in module tcutility.log)

D

debug() (in module tcutility.log) DensfJob (class in tcutility.job.adf) density() (DensfJob method) dependency() (Job method)

DFTBJob (class in tcutility.job.dftb) DIHEDRAL (GeometricParameter attribute) DISTANCE (GeometricParameter attribute) Docx (class in tcutility.cli_scripts.cite)

E

electric_field() (AMSJob method) element() (in module tcutility.data.atom) Emojis (class in tcutility.log) empty (Emojis attribute) ensemble_directory (QCGJob property)

ensemble_mode() (QCGJob method) ensure_2d() (in module tcutility) ensure_list() (in module tcutility) error() (in module tcutility.log) excitations() (ADFJob method)

F

fail (Emojis attribute) finish (Emojis attribute) flow() (in module tcutility.log) format_paragraph() (in module tcutility.cli_scripts.cite)

frag_occupations() (ADFFragmentJob method) from_string() (in module tcutility.molecule) functional() (ADFJob method) functional_name_from_path_safe_name() (in module tcutility.data.functionals)

G

GeometricParameter (class in tcutility.cli_scripts.geo) geometry_convergence() (AMSJob method) get() (in module tcutility.data.functionals) (in module tcutility.data.molecules) (in module tcutility.results.cache) get_ams_info() (in module tcutility.results.ams) get_ams_input() (in module tcutility.results.ams) get_ams_version() (in module tcutility.results.ams) get_available_functionals() (in module tcutility.data.functionals) get_calc_files() (in module tcutility.results.ams) (in module tcutility.results.crest) (in module tcutility.results.orca) (in module tcutility.results.xtb) get_calc_settings() (in module tcutility.results.adf) (in module tcutility.results.dftb) (in module tcutility.results.orca) get_calculation_status() (in module tcutility.results.ams) (in module tcutility.results.crest) (in module tcutility.results.orca) (in module tcutility.results.xtb) get_closest() (in module tcutility.spell_check) get_conformer_xyz() (CRESTJob method) get_ensemble_xyz() (QCGJob method) get_history() (in module tcutility.results.ams) get_info() (in module tcutility.results) (in module tcutility.results.crest) (in module tcutility.results.orca) (in module tcutility.results.xtb) get_input() (in module tcutility.results.crest) (in module tcutility.results.orca) (in module tcutility.results.xtb) (ORCAJob method) get_input_blocks() (in module tcutility.results.ams)

get_level_of_theory() (in module tcutility.results.adf) (in module tcutility.results.orca) get_memory_usage() (ORCAJob method) get_molecules() (in module tcutility.data.molecules) (in module tcutility.results.ams) (in module tcutility.results.crest) (in module tcutility.results.orca) (in module tcutility.results.xtb) get_multi_key() (Result method) get_pages() (in module tcutility.cite) get_parent_tree() (Result method) get_pes() (in module tcutility.results.ams) get_pixel_width() (in module tcutility.report.character) get_properties() (in module tcutility.results.adf) (in module tcutility.results.dftb) (in module tcutility.results.orca) (in module tcutility.results.xtb) get_rotamer_xyz() (CRESTJob method) get_rotmat() (in module tcutility.geometry) (Transform method) get_subdirectories() (in module tcutility.pathfunc) get_timing() (in module tcutility.results.ams) get_translation() (Transform method) get_version() (in module tcutility.results.crest) (in module tcutility.results.orca) (in module tcutility.results.xtb) get_vibrations() (in module tcutility.results.orca) getsizeof() (Result method) ghost_atoms() (ORCAJob method) good (Emojis attribute) grid() (DensfJob method) gridsize() (DensfJob method) guess_fragments() (ADFFragmentJob method) (in module tcutility.molecule)

H

has_slurm() (in module tcutility.slurm)

I

in_queue() (Job method) info (Emojis attribute) info() (in module tcutility.log) inputfile_path (Job property)

IRC() (AMSJob method) irrep_occupations() (ADFJob method) is_accepted() (in module tcutility.cite) items() (Result method)

J

Job (class in tcutility.job.generic)

K

KabschTransform (class in tcutility.geometry)

keys() (Result method) kspace() (DFTBJob method)

L

larrow (Emojis attribute) load() (in module tcutility.molecule)

loadbar() (in module tcutility.log) log() (in module tcutility.log) lrarrow (Emojis attribute)

M

main() (ORCAJob method) make_suggestion() (in module tcutility.spell_check) match() (in module tcutility.pathfunc) md_length() (CRESTJob method) md_temperature() (CRESTJob method) method() (ORCAJob method) model() (DFTBJob method) (XTBJob method) module tcutility tcutility.cache tcutility.cite tcutility.cli_scripts tcutility.cli_scripts.cite tcutility.cli_scripts.geo tcutility.cli_scripts.job_script tcutility.cli_scripts.read tcutility.constants tcutility.data tcutility.data.atom tcutility.data.basis_sets tcutility.data.cosmo tcutility.data.functionals tcutility.data.molecules tcutility.errors tcutility.formula tcutility.geometry tcutility.job tcutility.job.adf tcutility.job.ams tcutility.job.crest tcutility.job.dftb tcutility.job.generic tcutility.job.nmr tcutility.job.orca tcutility.job.postscripts tcutility.job.postscripts.clean_workdir tcutility.job.postscripts.split_crest_xyz tcutility.job.postscripts.write_converged_geoms tcutility.job.xtb tcutility.log tcutility.molecule tcutility.pathfunc tcutility.report.character tcutility.report.figure_resizer tcutility.results tcutility.results.adf tcutility.results.ams tcutility.results.cache tcutility.results.crest tcutility.results.dftb tcutility.results.orca tcutility.results.result tcutility.results.xtb tcutility.slurm tcutility.spell_check tcutility.tc_typing tcutility.tc_typing.arrays tcutility.timer

molecule() (in module tcutility.formula) (Job method) (ORCAJob method) MolTransform (class in tcutility.geometry) multi_keys() (Result method) multiplicity() (ADFJob method) (CRESTJob method) (ORCAJob method) (XTBJob method)

N

naive_recursive() (in module tcutility.spell_check) NCI() (DensfJob method) NMRJob (class in tcutility.job.nmr) nofix() (QCGJob method)

NoPrint (class in tcutility.log) nsolv() (QCGJob method) number_of_electrons() (in module tcutility.molecule) number_of_orbitals() (in module tcutility.data.basis_sets) number_of_virtuals() (in module tcutility.data.basis_sets)

O

occupations() (ADFJob method) open() (Docx method) optimization() (AMSJob method) (ORCAJob method) (XTBJob method) orbital() (DensfJob method)

ORCAJob (class in tcutility.job.orca) output_cub_paths (DensfJob property) output_mol_path (AMSJob property) (Job property) (ORCAJob property) (XTBJob property)

P

parameter() (in module tcutility.geometry) parse_element() (in module tcutility.data.atom) parse_molecule() (in module tcutility.formula) path_depth() (in module tcutility.pathfunc)

PESScan() (AMSJob method) (XTBJob method) print_timings() (in module tcutility.timer) prune() (Result method) PYRAMIDAL (GeometricParameter attribute)

Q

QCGJob (class in tcutility.job.crest) QRO() (ORCAJob method)

quality() (ADFJob method) question (Emojis attribute) quick_status() (in module tcutility.results)

R

radius() (in module tcutility.data.atom) random_points_in_anular_sphere() (in module tcutility.geometry) random_points_on_sphere() (in module tcutility.geometry) random_points_on_spheroid() (in module tcutility.geometry) rarrow (Emojis attribute) read() (in module tcutility.results) (TrackKFReader method) receive (Emojis attribute) rectangle_list() (in module tcutility.log) reference() (ORCAJob method) reflect() (Transform method) relativity() (ADFJob method)

remove_main() (ORCAJob method) remove_virtuals() (ADFFragmentJob method) resize() (in module tcutility.report.figure_resizer) Result (class in tcutility.results.result) rlarrow (Emojis attribute) RMSD() (in module tcutility.geometry) rotamer_directory (CRESTJob property) rotate() (in module tcutility.geometry) (Transform method) rotmat_to_angles() (in module tcutility.geometry) run() (ADFFragmentJob method) (Job method) runfile_path (Job property)

S

save() (in module tcutility.molecule) sbatch() (in module tcutility.slurm) (Job method) scale() (Transform method) SCF() (ADFJob method) SCF_convergence() (ADFJob method) send (Emojis attribute) single_point() (AMSJob method) (ORCAJob method) sleep (Emojis attribute) solvent() (ADFJob method) (CRESTJob method) (DFTBJob method) (QCGJob method) (XTBJob method)

spin_polarization() (ADFJob method) (CRESTJob method) (ORCAJob method) (XTBJob method) split_all() (in module tcutility.pathfunc) squeeze_list() (in module tcutility) squeue() (in module tcutility.slurm) store() (in module tcutility.results.cache) SUMOFANGLES (GeometricParameter attribute) symbol() (in module tcutility.data.atom) symmetry() (ADFJob method)

T

table() (in module tcutility.log) TCCompDetailsError TCError TCJobError TCMoleculeError tcutility module tcutility.cache module tcutility.cite module tcutility.cli_scripts module tcutility.cli_scripts.cite module tcutility.cli_scripts.geo module tcutility.cli_scripts.job_script module tcutility.cli_scripts.read module tcutility.constants module tcutility.data module tcutility.data.atom module tcutility.data.basis_sets module tcutility.data.cosmo module tcutility.data.functionals module tcutility.data.molecules module tcutility.errors module tcutility.formula module tcutility.geometry module tcutility.job module tcutility.job.adf module tcutility.job.ams module tcutility.job.crest module tcutility.job.dftb module tcutility.job.generic module tcutility.job.nmr module tcutility.job.orca module

tcutility.job.postscripts module tcutility.job.postscripts.clean_workdir module tcutility.job.postscripts.split_crest_xyz module tcutility.job.postscripts.write_converged_geoms module tcutility.job.xtb module tcutility.log module tcutility.molecule module tcutility.pathfunc module tcutility.report.character module tcutility.report.figure_resizer module tcutility.results module tcutility.results.adf module tcutility.results.ams module tcutility.results.cache module tcutility.results.crest module tcutility.results.dftb module tcutility.results.orca module tcutility.results.result module tcutility.results.xtb module tcutility.slurm module tcutility.spell_check module tcutility.tc_typing module tcutility.tc_typing.arrays module tcutility.timer module text_width() (in module tcutility.report.character) time_stamp() (in module tcutility.log) timed_cache() (in module tcutility.cache) timer (class in tcutility.timer) to_vtkTransform() (Transform method) TrackKFReader (class in tcutility.results.cache) Transform (class in tcutility.geometry) transition_state() (AMSJob method) (ORCAJob method) translate() (Transform method)

U

unload() (in module tcutility.results.cache)

unrestricted() (ADFJob method) use_version() (AMSJob method)

V

vector_align_rotmat() (in module tcutility.geometry) vibrations() (AMSJob method) (ORCAJob method) (XTBJob method)

W

wagner_fischer() (in module tcutility.spell_check) wait (Emojis attribute) wait_for_job() (in module tcutility.slurm) warn() (in module tcutility.log) warning (Emojis attribute)

workdir (Job property) workdir_info() (in module tcutility.slurm) write_mol_to_amv_file() (in module tcutility.molecule) write_mol_to_xyz_file() (in module tcutility.molecule) write_paragraph() (Docx method)

X

XTBJob (class in tcutility.job.xtb)