Build Status

Installation

Install with pip using

pip install catkit

Usage

Run cathub, like so

cathub --help

or with any of its sub-commands, like so

cathub make_folders_template --help

Examples

To create an .json input file for a folder structure

cathub make_folders_template project1.json --create-template

To create a folder structure from a .json input file

cathub make_folders_template project1.json

Reading folders into sqlite3 db file:

cathub folder2db <foldername>

Sending the data to the Catalysis Hub server:

cathub db2server <dbfile>

Querying the Catalysis Hub database:

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

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