Reaction mechanism generation (rmgpy.rmg)

The rmgpy.rmg subpackage contains the main functionality for using RMG-Py to automatically generate detailed reaction mechanisms.

Reaction models

Class

Description

CoreEdgeReactionModel

A reaction model comprised of core and edge species and reactions

Input

Function

Description

read_input_file()

Load an RMG job input file

save_input_file()

Save an RMG job input file

Output

Function

Description

save_output_html()

Save the results of an RMG job to an HTML file

save_diff_html()

Save a comparison of two reaction mechanisms to an HTML file

Job classes

Class

Description

RMG

Main class for RMG jobs

Pressure dependence

Class

Description

PDepReaction

A pressure-dependent “net” reaction

PDepNetwork

A pressure-dependent unimolecular reaction network, with RMG-specific functionality