Skip to main content

Python API for the Surface Reactions database on

Project description

## Introduction

CatHub provides an interface to the Surface Reactions database on [](

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 <template> cathub make_folders <template>

Reading folders into a local .db file:

cathub folder2db <foldername>

Sending the data to the Catalysis Hub server:

cathub db2server <dbfile>

Project details

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Files for Cathub, version 0.1.6
Filename, size File type Python version Upload date Hashes
Filename, size Cathub-0.1.6-py3-none-any.whl (78.3 kB) File type Wheel Python version py3 Upload date Hashes View
Filename, size Cathub-0.1.6.tar.gz (60.2 kB) File type Source Python version None Upload date Hashes View

Supported by

Pingdom Pingdom Monitoring Google Google Object Storage and Download Analytics Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN DigiCert DigiCert EV certificate StatusPage StatusPage Status page