Index

A

active_space (tckdb.backend.app.models.species.Species attribute) active_space_validator() (tckdb.backend.app.schemas.species.SpeciesBase class method) advisor (tckdb.backend.app.models.literature.Literature attribute) aec (tckdb.backend.app.models.encorr.EnCorr attribute) affiliation (tckdb.backend.app.models.person.Person attribute) approved (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) approved_validator() (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method)

assign_timestamp() (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method) authors (tckdb.backend.app.models.literature.Literature attribute) (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) authors_np_species (tckdb.backend.app.models.person.Person attribute) authors_species (tckdb.backend.app.models.person.Person attribute) auxiliary_basis (tckdb.backend.app.models.level.Level attribute)

B

bac (tckdb.backend.app.models.encorr.EnCorr attribute) basis (tckdb.backend.app.models.level.Level attribute) Bot (class in tckdb.backend.app.models.bot) (class in tckdb.backend.app.schemas.bot) bot (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute)

bot_id (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) BotBase (class in tckdb.backend.app.schemas.bot) BotCreate (class in tckdb.backend.app.schemas.bot) BotInDB (class in tckdb.backend.app.schemas.bot) BotInDBBase (class in tckdb.backend.app.schemas.bot) BotUpdate (class in tckdb.backend.app.schemas.bot)

C

chapter_title (tckdb.backend.app.models.literature.Literature attribute) charge (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) check_advisor() (tckdb.backend.app.schemas.literature.LiteratureBase class method) check_authors() (tckdb.backend.app.schemas.literature.LiteratureBase class method) check_auxiliary_basis() (tckdb.backend.app.schemas.level.LevelBase class method) check_basis() (tckdb.backend.app.schemas.level.LevelBase class method) check_dispersion() (tckdb.backend.app.schemas.level.LevelBase class method) check_doi() (tckdb.backend.app.schemas.literature.LiteratureBase class method) check_editors() (tckdb.backend.app.schemas.literature.LiteratureBase class method) check_isbn() (tckdb.backend.app.schemas.literature.LiteratureBase class method) check_journal() (tckdb.backend.app.schemas.literature.LiteratureBase class method) check_method() (tckdb.backend.app.schemas.level.LevelBase class method) check_page_end() (tckdb.backend.app.schemas.literature.LiteratureBase class method) check_page_start() (tckdb.backend.app.schemas.literature.LiteratureBase class method) check_parameters() (tckdb.backend.app.schemas.trans.TransBase class method) check_publication_place() (tckdb.backend.app.schemas.literature.LiteratureBase class method) check_publisher() (tckdb.backend.app.schemas.literature.LiteratureBase class method) check_reviewer_flags() (tckdb.backend.app.schemas.bot.BotBase class method) (tckdb.backend.app.schemas.encorr.EnCorrBase class method) (tckdb.backend.app.schemas.ess.ESSBase class method) (tckdb.backend.app.schemas.freq.FreqBase class method) (tckdb.backend.app.schemas.level.LevelBase class method) (tckdb.backend.app.schemas.literature.LiteratureBase class method) (tckdb.backend.app.schemas.LJ.LJBase class method) (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.person.PersonBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method) (tckdb.backend.app.schemas.trans.TransBase class method)

check_solvation_method() (tckdb.backend.app.schemas.level.LevelBase class method) check_solvent() (tckdb.backend.app.schemas.level.LevelBase class method) check_title() (tckdb.backend.app.schemas.literature.LiteratureBase class method) check_volume() (tckdb.backend.app.schemas.literature.LiteratureBase class method) chirality (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) chirality_validator() (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method) conformation_method (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) conformation_method_validator() (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method) conformers (tckdb.backend.app.models.species.Species attribute) conformers_validator() (tckdb.backend.app.schemas.species.SpeciesBase class method) constraints_validator() (tckdb.backend.app.schemas.species.TorsionsBase class method) coordinates (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) coordinates_validator() (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method) Cp_T_list (tckdb.backend.app.models.species.Species attribute) cp_t_list_validator() (tckdb.backend.app.schemas.species.SpeciesBase class method) Cp_values (tckdb.backend.app.models.species.Species attribute) cp_values_validator() (tckdb.backend.app.schemas.species.SpeciesBase class method)

D

dispersion (tckdb.backend.app.models.level.Level attribute)

doi (tckdb.backend.app.models.literature.Literature attribute)

E

E0 (tckdb.backend.app.models.species.Species attribute) edition (tckdb.backend.app.models.literature.Literature attribute) editors (tckdb.backend.app.models.literature.Literature attribute) electronic_energy (tckdb.backend.app.models.species.Species attribute) electronic_state (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) elements_exist() (tckdb.backend.app.schemas.encorr.EnCorrBase class method) email (tckdb.backend.app.models.person.Person attribute) EnCorr (class in tckdb.backend.app.models.encorr) (class in tckdb.backend.app.schemas.encorr) encorr (tckdb.backend.app.models.species.Species attribute) encorr_id (tckdb.backend.app.models.species.Species attribute) encorr_id_validator() (tckdb.backend.app.schemas.species.SpeciesBase class method) EnCorrBase (class in tckdb.backend.app.schemas.encorr) EnCorrCreate (class in tckdb.backend.app.schemas.encorr)

EnCorrInDB (class in tckdb.backend.app.schemas.encorr) EnCorrInDBBase (class in tckdb.backend.app.schemas.encorr) EnCorrUpdate (class in tckdb.backend.app.schemas.encorr) energies_validator() (tckdb.backend.app.schemas.species.TorsionsBase class method) energy_unit (tckdb.backend.app.models.encorr.EnCorr attribute) epsilon (tckdb.backend.app.models.LJ.LJ attribute) ESS (class in tckdb.backend.app.models.ess) (class in tckdb.backend.app.schemas.ess) ESSBase (class in tckdb.backend.app.schemas.ess) ESSCreate (class in tckdb.backend.app.schemas.ess) ESSInDB (class in tckdb.backend.app.schemas.ess) ESSInDBBase (class in tckdb.backend.app.schemas.ess) ESSUpdate (class in tckdb.backend.app.schemas.ess) external_symmetry (tckdb.backend.app.models.species.Species attribute) extras (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute)

F

factor (tckdb.backend.app.models.freq.Freq attribute) fragment_orientation (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) fragment_orientation_validator() (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method) fragments (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) fragments_validator() (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method) Freq (class in tckdb.backend.app.models.freq) (class in tckdb.backend.app.schemas.freq) freq_ess (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) freq_id (tckdb.backend.app.models.species.Species attribute)

freq_id_validator() (tckdb.backend.app.schemas.species.SpeciesBase class method) freq_level (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) freq_path (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) freq_path_validator() (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method) FreqBase (class in tckdb.backend.app.schemas.freq) FreqCreate (class in tckdb.backend.app.schemas.freq) FreqInDB (class in tckdb.backend.app.schemas.freq) FreqInDBBase (class in tckdb.backend.app.schemas.freq) frequencies (tckdb.backend.app.models.species.Species attribute) frequencies_validator() (tckdb.backend.app.schemas.species.SpeciesBase class method) FreqUpdate (class in tckdb.backend.app.schemas.freq)

G

git_branch (tckdb.backend.app.models.bot.Bot attribute) git_commit (tckdb.backend.app.models.bot.Bot attribute) global_min_geometry (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) global_min_geometry_validator() (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method)

graph (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) graph_validator() (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method) grid (tckdb.backend.app.models.level.Level attribute)

H

H298 (tckdb.backend.app.models.species.Species attribute) h298_validator() (tckdb.backend.app.schemas.species.SpeciesBase class method)

heat_capacity_model (tckdb.backend.app.models.species.Species attribute) hessian (tckdb.backend.app.models.species.Species attribute) hessian_validator() (tckdb.backend.app.schemas.species.SpeciesBase class method)

I

id (tckdb.backend.app.models.bot.Bot attribute) (tckdb.backend.app.models.encorr.EnCorr attribute) (tckdb.backend.app.models.ess.ESS attribute) (tckdb.backend.app.models.freq.Freq attribute) (tckdb.backend.app.models.level.Level attribute) (tckdb.backend.app.models.literature.Literature attribute) (tckdb.backend.app.models.LJ.LJ attribute) (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.person.Person attribute) (tckdb.backend.app.models.species.Species attribute) (tckdb.backend.app.models.trans.Trans attribute) inchi (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) inchi_key (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) inchi_key_validator() (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method) inchi_validator() (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method) irc_ess (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute)

irc_level (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) irc_paths (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) irc_paths_validator() (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method) irc_trajectories (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) irc_trajectories_validator() (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method) is_global_min (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) is_ts (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) is_well (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) isbn (tckdb.backend.app.models.literature.Literature attribute) isodesmic_high_level_id (tckdb.backend.app.models.encorr.EnCorr attribute) isodesmic_reactions (tckdb.backend.app.models.encorr.EnCorr attribute) issue (tckdb.backend.app.models.literature.Literature attribute)

J

journal (tckdb.backend.app.models.literature.Literature attribute)

L

label (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) Level (class in tckdb.backend.app.models.level) (class in tckdb.backend.app.schemas.level) level_arguments (tckdb.backend.app.models.level.Level attribute) level_id (tckdb.backend.app.models.encorr.EnCorr attribute) (tckdb.backend.app.models.freq.Freq attribute) LevelBase (class in tckdb.backend.app.schemas.level) LevelCreate (class in tckdb.backend.app.schemas.level) LevelInDB (class in tckdb.backend.app.schemas.level) LevelInDBBase (class in tckdb.backend.app.schemas.level) LevelUpdate (class in tckdb.backend.app.schemas.level) Literature (class in tckdb.backend.app.models.literature) (class in tckdb.backend.app.schemas.literature) literature (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute)

literature_id (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) LiteratureBase (class in tckdb.backend.app.schemas.literature) LiteratureCreate (class in tckdb.backend.app.schemas.literature) LiteratureInDB (class in tckdb.backend.app.schemas.literature) LiteratureInDBBase (class in tckdb.backend.app.schemas.literature) LiteratureTypeEnum (class in tckdb.backend.app.schemas.literature) LiteratureUpdate (class in tckdb.backend.app.schemas.literature) LJ (class in tckdb.backend.app.models.LJ) (class in tckdb.backend.app.schemas.LJ) LJBase (class in tckdb.backend.app.schemas.LJ) LJCreate (class in tckdb.backend.app.schemas.LJ) LJInDB (class in tckdb.backend.app.schemas.LJ) LJInDBBase (class in tckdb.backend.app.schemas.LJ) LJUpdate (class in tckdb.backend.app.schemas.LJ)

M

method (tckdb.backend.app.models.level.Level attribute) model (tckdb.backend.app.models.trans.Trans attribute) module tckdb.backend.app.models.bot tckdb.backend.app.models.encorr tckdb.backend.app.models.ess tckdb.backend.app.models.freq tckdb.backend.app.models.level tckdb.backend.app.models.literature tckdb.backend.app.models.LJ tckdb.backend.app.models.np_species tckdb.backend.app.models.person tckdb.backend.app.models.species tckdb.backend.app.models.trans tckdb.backend.app.schemas.bot tckdb.backend.app.schemas.encorr tckdb.backend.app.schemas.ess tckdb.backend.app.schemas.freq tckdb.backend.app.schemas.level tckdb.backend.app.schemas.literature tckdb.backend.app.schemas.LJ tckdb.backend.app.schemas.np_species tckdb.backend.app.schemas.person tckdb.backend.app.schemas.species tckdb.backend.app.schemas.trans

multiplicity (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute)

N

name (tckdb.backend.app.models.bot.Bot attribute) (tckdb.backend.app.models.ess.ESS attribute) (tckdb.backend.app.models.person.Person attribute) name_must_contain_space() (tckdb.backend.app.schemas.person.PersonBase class method) non_physical_species (tckdb.backend.app.models.bot.Bot attribute) (tckdb.backend.app.models.literature.Literature attribute) NonPhysicalSpecies (class in tckdb.backend.app.models.np_species) (class in tckdb.backend.app.schemas.np_species) NonPhysicalSpeciesBase (class in tckdb.backend.app.schemas.np_species) NonPhysicalSpeciesCreate (class in tckdb.backend.app.schemas.np_species) NonPhysicalSpeciesInDB (class in tckdb.backend.app.schemas.np_species) NonPhysicalSpeciesInDBBase (class in tckdb.backend.app.schemas.np_species)

NonPhysicalSpeciesUpdate (class in tckdb.backend.app.schemas.np_species) normal_displacement_modes (tckdb.backend.app.models.species.Species attribute) normal_displacement_modes_validator() (tckdb.backend.app.schemas.species.SpeciesBase class method) np_species_freq (tckdb.backend.app.models.ess.ESS attribute) (tckdb.backend.app.models.level.Level attribute) np_species_irc (tckdb.backend.app.models.ess.ESS attribute) (tckdb.backend.app.models.level.Level attribute) np_species_opt (tckdb.backend.app.models.ess.ESS attribute) (tckdb.backend.app.models.level.Level attribute) np_species_scan (tckdb.backend.app.models.ess.ESS attribute) (tckdb.backend.app.models.level.Level attribute) np_species_sp (tckdb.backend.app.models.ess.ESS attribute) (tckdb.backend.app.models.level.Level attribute)

O

opt_ess (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) opt_level (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute)

opt_path (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) opt_path_validator() (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method)

P

page_end (tckdb.backend.app.models.literature.Literature attribute) page_start (tckdb.backend.app.models.literature.Literature attribute) parameters (tckdb.backend.app.models.trans.Trans attribute) Person (class in tckdb.backend.app.models.person) (class in tckdb.backend.app.schemas.person) PersonBase (class in tckdb.backend.app.schemas.person) PersonCreate (class in tckdb.backend.app.schemas.person)

PersonInDB (class in tckdb.backend.app.schemas.person) PersonInDBBase (class in tckdb.backend.app.schemas.person) PersonUpdate (class in tckdb.backend.app.schemas.person) point_group (tckdb.backend.app.models.species.Species attribute) point_group_validator() (tckdb.backend.app.schemas.species.SpeciesBase class method) publication_place (tckdb.backend.app.models.literature.Literature attribute) publisher (tckdb.backend.app.models.literature.Literature attribute)

R

resolution_validator() (tckdb.backend.app.schemas.species.TorsionsBase class method) retracted (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) retracted_validator() (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method) reviewed (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) reviewed_networks (tckdb.backend.app.models.person.Person attribute) reviewed_networks_validator() (tckdb.backend.app.schemas.person.PersonBase class method) reviewed_non_physical_species (tckdb.backend.app.models.person.Person attribute) reviewed_non_physical_species_validator() (tckdb.backend.app.schemas.person.PersonBase class method) reviewed_reactions (tckdb.backend.app.models.person.Person attribute) reviewed_reactions_validator() (tckdb.backend.app.schemas.person.PersonBase class method) reviewed_species (tckdb.backend.app.models.person.Person attribute) reviewed_species_validator() (tckdb.backend.app.schemas.person.PersonBase class method) reviewed_validator() (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method) reviewer_flags (tckdb.backend.app.models.bot.Bot attribute) (tckdb.backend.app.models.encorr.EnCorr attribute) (tckdb.backend.app.models.ess.ESS attribute) (tckdb.backend.app.models.freq.Freq attribute) (tckdb.backend.app.models.level.Level attribute) (tckdb.backend.app.models.literature.Literature attribute) (tckdb.backend.app.models.LJ.LJ attribute) (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.person.Person attribute) (tckdb.backend.app.models.species.Species attribute) (tckdb.backend.app.models.trans.Trans attribute)

reviewers (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) reviewers_np_species (tckdb.backend.app.models.person.Person attribute) reviewers_species (tckdb.backend.app.models.person.Person attribute) revision (tckdb.backend.app.models.ess.ESS attribute) rigid_rotor (tckdb.backend.app.models.species.Species attribute) rigid_rotor_validator() (tckdb.backend.app.schemas.species.SpeciesBase class method) rotational_constants (tckdb.backend.app.models.species.Species attribute) rotational_constants_validator() (tckdb.backend.app.schemas.species.SpeciesBase class method)

S

S298 (tckdb.backend.app.models.species.Species attribute) s298_validator() (tckdb.backend.app.schemas.species.SpeciesBase class method) scaled_projected_frequencies (tckdb.backend.app.models.species.Species attribute) scaled_projected_frequencies_validator() (tckdb.backend.app.schemas.species.SpeciesBase class method) scan_ess (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) scan_level (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) scan_paths (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) scan_paths_validator() (tckdb.backend.app.schemas.species.SpeciesBase class method) sigma (tckdb.backend.app.models.LJ.LJ attribute) smiles (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) smiles_validator() (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method) solvation_description (tckdb.backend.app.models.level.Level attribute) solvation_method (tckdb.backend.app.models.level.Level attribute) solvent (tckdb.backend.app.models.level.Level attribute) source (tckdb.backend.app.models.freq.Freq attribute) sp_ess (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) sp_level (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) sp_path (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute)

Species (class in tckdb.backend.app.models.species) (class in tckdb.backend.app.schemas.species) species (tckdb.backend.app.models.bot.Bot attribute) (tckdb.backend.app.models.encorr.EnCorr attribute) (tckdb.backend.app.models.literature.Literature attribute) species_as_str() (in module tckdb.backend.app.models.species) species_freq (tckdb.backend.app.models.ess.ESS attribute) (tckdb.backend.app.models.level.Level attribute) species_irc (tckdb.backend.app.models.ess.ESS attribute) (tckdb.backend.app.models.level.Level attribute) species_opt (tckdb.backend.app.models.ess.ESS attribute) (tckdb.backend.app.models.level.Level attribute) species_scan (tckdb.backend.app.models.ess.ESS attribute) (tckdb.backend.app.models.level.Level attribute) species_sp (tckdb.backend.app.models.ess.ESS attribute) (tckdb.backend.app.models.level.Level attribute) SpeciesBase (class in tckdb.backend.app.schemas.species) SpeciesCreate (class in tckdb.backend.app.schemas.species) SpeciesInDB (class in tckdb.backend.app.schemas.species) SpeciesInDBBase (class in tckdb.backend.app.schemas.species) SpeciesUpdate (class in tckdb.backend.app.schemas.species) statmech_software (tckdb.backend.app.models.species.Species attribute) statmech_treatment (tckdb.backend.app.models.species.Species attribute) statmech_treatment_validator() (tckdb.backend.app.schemas.species.SpeciesBase class method) supported_elements (tckdb.backend.app.models.encorr.EnCorr attribute) symmetry_validator() (tckdb.backend.app.schemas.species.TorsionsBase class method)

T

tckdb.backend.app.models.bot module tckdb.backend.app.models.encorr module tckdb.backend.app.models.ess module tckdb.backend.app.models.freq module tckdb.backend.app.models.level module tckdb.backend.app.models.literature module tckdb.backend.app.models.LJ module tckdb.backend.app.models.np_species module tckdb.backend.app.models.person module tckdb.backend.app.models.species module tckdb.backend.app.models.trans module tckdb.backend.app.schemas.bot module tckdb.backend.app.schemas.encorr module tckdb.backend.app.schemas.ess module tckdb.backend.app.schemas.freq module tckdb.backend.app.schemas.level module

tckdb.backend.app.schemas.literature module tckdb.backend.app.schemas.LJ module tckdb.backend.app.schemas.np_species module tckdb.backend.app.schemas.person module tckdb.backend.app.schemas.species module tckdb.backend.app.schemas.trans module timestamp (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) title (tckdb.backend.app.models.literature.Literature attribute) top_validator() (tckdb.backend.app.schemas.species.TorsionsBase class method) TorsionComputationTypeEnum (class in tckdb.backend.app.schemas.species) torsions (tckdb.backend.app.models.species.Species attribute) torsions_validator() (tckdb.backend.app.schemas.species.SpeciesBase class method) (tckdb.backend.app.schemas.species.TorsionsBase class method) TorsionsBase (class in tckdb.backend.app.schemas.species) TorsionTreatmentEnum (class in tckdb.backend.app.schemas.species) trajectory_validator() (tckdb.backend.app.schemas.species.TorsionsBase class method) Trans (class in tckdb.backend.app.models.trans) (class in tckdb.backend.app.schemas.trans) TransBase (class in tckdb.backend.app.schemas.trans) TransCreate (class in tckdb.backend.app.schemas.trans) TransInDB (class in tckdb.backend.app.schemas.trans) TransInDBBase (class in tckdb.backend.app.schemas.trans) TransModelEnum (class in tckdb.backend.app.schemas.trans) TransUpdate (class in tckdb.backend.app.schemas.trans) type (tckdb.backend.app.models.literature.Literature attribute)

U

unconverged_jobs (tckdb.backend.app.models.np_species.NonPhysicalSpecies attribute) (tckdb.backend.app.models.species.Species attribute) unconverged_jobs_validator() (tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase class method) (tckdb.backend.app.schemas.species.SpeciesBase class method) uploaded_networks (tckdb.backend.app.models.person.Person attribute) uploaded_networks_validator() (tckdb.backend.app.schemas.person.PersonBase class method) uploaded_non_physical_species (tckdb.backend.app.models.person.Person attribute)

uploaded_non_physical_species_validator() (tckdb.backend.app.schemas.person.PersonBase class method) uploaded_reactions (tckdb.backend.app.models.person.Person attribute) uploaded_reactions_validator() (tckdb.backend.app.schemas.person.PersonBase class method) uploaded_species (tckdb.backend.app.models.person.Person attribute) uploaded_species_validator() (tckdb.backend.app.schemas.person.PersonBase class method) url (tckdb.backend.app.models.bot.Bot attribute) (tckdb.backend.app.models.ess.ESS attribute) (tckdb.backend.app.models.literature.Literature attribute)

V

validate_aec() (tckdb.backend.app.schemas.encorr.EnCorrBase class method) validate_bac() (tckdb.backend.app.schemas.encorr.EnCorrBase class method) validate_email() (tckdb.backend.app.schemas.person.PersonBase class method) validate_energy_unit() (tckdb.backend.app.schemas.encorr.EnCorrBase class method) validate_git_commit() (tckdb.backend.app.schemas.bot.BotBase class method) validate_isodesmic_high_level_id() (tckdb.backend.app.schemas.encorr.EnCorrBase class method)

validate_isodesmic_reactions() (tckdb.backend.app.schemas.encorr.EnCorrBase class method) validate_url() (tckdb.backend.app.schemas.bot.BotBase class method) (tckdb.backend.app.schemas.ess.ESSBase class method) (tckdb.backend.app.schemas.literature.LiteratureBase class method) version (tckdb.backend.app.models.bot.Bot attribute) (tckdb.backend.app.models.ess.ESS attribute) volume (tckdb.backend.app.models.literature.Literature attribute)

Y

year (tckdb.backend.app.models.literature.Literature attribute)