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
Species A chemical species, with RMG-specific functionality
CoreEdgeReactionModel A reaction model comprised of core and edge species and reactions

Input

Function Description
readInputFile() Load an RMG job input file
saveInputFile() Save an RMG job input file

Output

Function Description
saveOutputHTML() Save the results of an RMG job to an HTML file
saveDiffHTML() 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

Exceptions

Exception Description
InputError Raised when an error occurs while working with an RMG input file
OutputError Raised when an error occurs while saving an RMG output file
PressureDependenceError Raised when an error occurs while computing pressure-dependent rate coefficients