mamunm / cathub

Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.

Introduction

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.

Using the cathub cli

Run cathub, like so

cathub --help

or with any of its sub-commands, like so

cathub reactions --help

Examples

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

Uploading data

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>