CatHub provides an interface to the Surface Reactions database on Catalysis-Hub.org.
The module includes a command line interface that can be used to access and upload data. A short guide is given below. We refer to the catalysis-hub documentation for details on how to submit data.
Run cathub, like so
cathub --help
or with any of its sub-commands, like so
cathub reactions --help
Querying the Surface Reactions database:
cathub reactions -q reactants=CO -q chemicalComposition=~Pt
cathub publications -q title=~Evolution -q year=2017
Querying atomic structures on Catalysis Hub with ase db:
cathub ase 'AgSr' --gui
Organizing a general folder into a structured folder:
cathub organize <folderame> -a <ads1,ads2> -c <dft-code> -x <xc-functional> -f <facet> -S <crystal structure>
As an alternative to cathub organize - create an empty organized folderstructure for dropping files yourself. First create a template and edit it, then create the folders. cathub make_folders --create-template cathub make_folders
Reading folders into a local .db file:
cathub folder2db <foldername> --userhandle <slack-username or gmail-address>
Sending the data to the Catalysis Hub server:
cathub db2server <dbfile>