catmap
catmap copied to clipboard
SUNCAT-Center
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
On initialization, CatMAP imports matplotlib, sets the backend, then imports pylab. This makes catmap incompatible with other backends and other plotting code.
How to write the reaction mechanism in .mkm file if the reaction species are co-adsorbed. For example, for water dissociation forming OH and H on the surface, it has species...
Adding doc strings to functions, make all lines shorter than 80 characters, hunt down CamelCase variable names, clean up any other instances of laziness on AJ's part.
Update the tutorial to be consistent with the input format of the interaction model, include second order interactions, etc.
Refactor the rootfinding code to use the algorithm detailed in http://onlinelibrary.wiley.com/doi/10.1002/aic.14627/abstract , which is tailored specifically for kinetic systems.
It is common for the rate equations to have a "trivial solution" where a zero value for one coverage leads to a valid steady-state solution regardless of the values of...
When plotting scaling relations with negative coefficients the negative coefficients are sometimes omitted from the plot.
Nasty "quick fixes" are tagged with #HACK. Ideally all these should be changed to something more beautiful.
Documentation is currently available at catmap.readthedocs.org, but a number of issues still exist. Feel free to break some of these out into separate issues if you want to work on...
The infrastructure for Travis CI testing has been added, and a very crude testing system which runs the tutorials and ensures that there are no crashes at each commit. However,...
Metadata
Owner
Metadata
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening