Index

A

add_data_files() (autofile.model.DataSeries method) add_json_entries() (autofile.model.DataSeries method) add_layer() (autofile.model.JSONObject method) anharmonic_frequencies() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files) anharmonic_zpve() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files) anharmonicity_matrix() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files) autofile.data_types.name module autofile.data_types.sread module autofile.data_types.swrite module

autofile.fs module autofile.info module autofile.io_ module autofile.json_ module autofile.model module autofile.schema module autofile.schema.data_files module autofile.schema.data_series module autofile.schema.info_objects module autofile.schema.loc_maps module

B

build() (in module autofile.fs) build_branch() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps)

build_leaf() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) build_trunk() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps)

C

conformer() (in module autofile.fs) conformer_branch() (in module autofile.schema.data_series) (in module autofile.schema.info_objects) (in module autofile.schema.loc_maps) conformer_leaf() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) conformer_trunk() (in module autofile.schema.data_series) (in module autofile.schema.info_objects) (in module autofile.schema.loc_maps) create() (autofile.model.DataSeries method) cscan() (in module autofile.fs)

cscan_branch1() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) cscan_branch2() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) cscan_leaf() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) cscan_trunk() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) cubic_force_constants() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files)

D

DataFile (class in autofile.model) DataSeries (class in autofile.model) DataSeriesFile (class in autofile.model) dict_() (in module autofile.info)

dipole_moment() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files)

E

energy() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files) energy_transfer() (in module autofile.fs) energy_transfer_branch() (in module autofile.schema.data_series) energy_transfer_leaf() (in module autofile.schema.data_series) energy_transfer_trunk() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) existing() (autofile.model.DataSeries method) (autofile.model.JSONEntry method)

exists() (autofile.model.DataFile method) (autofile.model.DataSeries method) (autofile.model.DataSeriesFile method) (autofile.model.JSONEntry method) (autofile.model.JSONObject method) Extension (class in autofile.data_types.name) external_symmetry_factor() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) external_symmetry_number() (in module autofile.schema.data_files)

F

FileAttributeName (class in autofile.fs)

from_string() (in module autofile.info)

G

generate_new_conformer_id() (in module autofile.schema) (in module autofile.schema.loc_maps) generate_new_ring_id() (in module autofile.schema) (in module autofile.schema.loc_maps) generate_new_tau_id() (in module autofile.schema) (in module autofile.schema.loc_maps) geometry() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files)

get_next_build_number() (in module autofile.schema.loc_maps) gradient() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files) gradient_array() (in module autofile.data_types.sread) (in module autofile.data_types.swrite)

H

harmonic_frequencies() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files) harmonic_zpve() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite)

hessian() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files) high_spin() (in module autofile.fs) high_spin_leaf() (in module autofile.schema.data_series) high_spin_trunk() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps)

I

Info (class in autofile.info) information() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files) input_file() (in module autofile.data_types.name) (in module autofile.schema.data_files) instability() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files)

internal_symmetry_factor() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) internal_symmetry_number() (in module autofile.schema.data_files) items() (in module autofile.model) iterate_locators() (in module autofile.fs) iterate_managers() (in module autofile.fs) iterate_paths() (in module autofile.fs)

J

json_create() (autofile.model.DataSeries method) json_existing() (autofile.model.DataSeries method) json_exists() (autofile.model.DataSeries method)

json_path() (autofile.model.DataSeries method) JSONEntry (class in autofile.model) JSONObject (class in autofile.model)

K

keys_() (autofile.info.Info method)

L

lennard_jones() (in module autofile.schema.info_objects) lennard_jones_elstruct() (in module autofile.data_types.name) (in module autofile.schema.data_files) lennard_jones_epsilon() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files)

lennard_jones_input() (in module autofile.data_types.name) (in module autofile.schema.data_files) lennard_jones_sigma() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files) locator() (in module autofile.schema.data_files)

M

manager() (in module autofile.fs) map() (autofile.model.DataSeries method) matches_function_signature() (in module autofile.info) module autofile.data_types.name autofile.data_types.sread autofile.data_types.swrite autofile.fs autofile.info autofile.io_ autofile.json_ autofile.model autofile.schema autofile.schema.data_files autofile.schema.data_series autofile.schema.info_objects autofile.schema.loc_maps

O

object_() (in module autofile.info)

output_file() (in module autofile.data_types.name) (in module autofile.schema.data_files)

P

path() (autofile.model.DataFile method) (autofile.model.DataSeries method) (autofile.model.DataSeriesFile method) (in module autofile.fs)

path_prefix() (in module autofile.fs) polarizability() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files)

Q

quartic_centrifugal_dist_consts() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files)

quartic_force_constants() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files)

R

reaction() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.fs) (in module autofile.schema.data_files) reaction_is_reversed() (in module autofile.schema) (in module autofile.schema.loc_maps) reaction_leaf() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) reaction_trunk() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) read() (autofile.model.DataFile method) (autofile.model.DataSeriesFile method) (autofile.model.JSONEntry method) (autofile.model.JSONObject method) read_all() (autofile.model.JSONEntry method) (autofile.model.JSONObject method) read_file() (in module autofile.io_)

read_json() (in module autofile.json_) (in module autofile.model) remove() (autofile.model.DataFile method) (autofile.model.DataSeries method) (autofile.model.DataSeriesFile method) ring_torsions() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files) root_locator_count() (autofile.model.DataSeries method) run() (in module autofile.fs) (in module autofile.schema.info_objects) run_leaf() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) run_script() (in module autofile.data_types.name) run_trunk() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) RunStatus (class in autofile.schema) (class in autofile.schema.info_objects)

S

scan() (in module autofile.fs) scan_branch() (in module autofile.schema.data_series) (in module autofile.schema.info_objects) (in module autofile.schema.loc_maps) scan_leaf() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) scan_trunk() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) single_point() (in module autofile.fs) single_point_leaf() (in module autofile.schema.data_series) single_point_trunk() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) sort_together() (in module autofile.schema) (in module autofile.schema.loc_maps)

species() (in module autofile.fs) species_leaf() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) species_trunk() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) string() (in module autofile.info) subrun() (in module autofile.fs) subrun_leaf() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) symmetry() (in module autofile.fs) symmetry_trunk() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps)

T

tau() (in module autofile.fs) tau_leaf() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) tau_trunk() (in module autofile.schema.data_series) (in module autofile.schema.info_objects) (in module autofile.schema.loc_maps) theory() (in module autofile.fs) theory_leaf() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) torsions() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files)

trajectory() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files) transition_state() (in module autofile.fs) transition_state_leaf() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) transition_state_trunk() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps)

U

utc_time() (in module autofile.schema) (in module autofile.schema.info_objects)

V

vibro_rot_alpha_matrix() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files) vmatrix() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.schema.data_files) vpt2() (in module autofile.schema.info_objects) vrctst() (in module autofile.fs) vrctst_divsur() (in module autofile.data_types.name) (in module autofile.schema.data_files) vrctst_flux() (in module autofile.data_types.name) (in module autofile.schema.data_files)

vrctst_leaf() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) vrctst_molpro() (in module autofile.data_types.name) (in module autofile.schema.data_files) vrctst_pot() (in module autofile.data_types.name) (in module autofile.schema.data_files) vrctst_struct() (in module autofile.data_types.name) (in module autofile.schema.data_files) vrctst_tml() (in module autofile.data_types.name) (in module autofile.schema.data_files) vrctst_trunk() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) vrctst_tst() (in module autofile.data_types.name) (in module autofile.schema.data_files)

W

write() (autofile.model.DataFile method) (autofile.model.DataSeriesFile method) (autofile.model.JSONEntry method) (autofile.model.JSONObject method)

write_all() (autofile.model.JSONEntry method) (autofile.model.JSONObject method) write_file() (in module autofile.io_) write_json() (in module autofile.json_) (in module autofile.model)

Z

zmatrix() (in module autofile.data_types.name) (in module autofile.data_types.sread) (in module autofile.data_types.swrite) (in module autofile.fs) (in module autofile.schema.data_files)

zmatrix_leaf() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps) zmatrix_trunk() (in module autofile.schema.data_series) (in module autofile.schema.loc_maps)