index.rst

Arkane (arkane)

arkane

The arkane subpackage contains the main functionality for Arkane, a tool for computing thermodynamic and kinetic properties of chemical species and reactions.

Reading electronic structure software log files

arkane.ess

Class	Description
ESSAdapter	Abstract Base Class for generic log files
GaussianLog	Extract chemical parameters from Gaussian log files
MolproLog	Extract chemical parameters from Molpro log files
OrcaLog	Extract chemical parameters from Orca log files
QChemLog	Extract chemical parameters from Q-Chem log files
TeraChemLog	Extract chemical parameters from TeraChem log files

Function	Description
register_ess_adapter	Registers the ESS classes with the factory
ess_factory	Generates the corresponding ESS adapter

Input

arkane.input

Function	Description
load_input_file	Load an Arkane job input file

Output

arkane.output

Function	Description
PrettifyVisitor	Custom Abstract Syntax Tree (AST) visitor class
prettify	Pretty formatting for a Python syntax string
get_str_xyz	Pretty formatting for XYZ coordinates
save_thermo_lib	Save an RMG thermo library
save_kinetics_lib	Save an RMG kinetics library

Job classes

arkane

Class	Description
Arkane	Main class for Arkane jobs
StatMechJob	Compute the molecular degrees of freedom for a molecular conformation
ThermoJob	Compute the thermodynamic properties of a species
KineticsJob	Compute the high pressure-limit rate coefficient for a reaction using transition state theory
PressureDependenceJob	Compute the phenomenological pressure-dependent rate coefficients k(T, P) for a unimolecular reaction network
ExplorerJob	Explore a potential energy surface starting from a source

Sensitivity analysis

arkane.sensitivity

Class	Description
KineticsSensitivity	Perform sensitivity analysis for a kinetics job
PDepSensitivity	Perform sensitivity analysis for a pressure dependence job

Utility modules

arkane

Class	Description
arkane.common	Contains common.ArkaneSpecies and other commonly used functions

essadapter essfactory gaussianlog molprolog orcalog qchemlog terachemlog input kinetics main output pdep statmech thermo explorer sensitivity common