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