CatHub: Catalysis-Hub.org Interface

Run cathub, like so

cathub --help

or with any of its sub-commands, like so

cathub make_folders_template --help

To create an .json input file

cathub make_folders_template project1.json --create-template

To create a folder structure from a .json input file

cathub make_folders_template project1.json

To convert a folder containing adsorption energy calculations into a a folder structure suitable for catalysis-hub.org submission (will not change existing files and create a new folder with suffix .organized)

cathub organize <folder-name> --adsorbates O,OH,OOH

This is aimed for single-adsorbate reaction energies. Structure are matched base on unit cell and chemical formula. Consult for more options

cathub organize --help

Querying the Catalysis Hub database:

cathub reactions -q reactants=CO -q chemicalComposition=~Pt

cathub publications -q title=~Evolution -q year=2017

Reading folders into sqlite3 db file:

cathub folder2db <foldername>

Sending the data to the Catalysis Hub server:

cathub db2server <dbfile>