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

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

Function

Description

load_input_file()

Load an Arkane job input file

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

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

Class

Description

KineticsSensitivity

Perform sensitivity analysis for a kinetics job

PDepSensitivity

Perform sensitivity analysis for a pressure dependence job

Utility modules

Class

Description

arkane.common

Contains common.ArkaneSpecies and other commonly used functions