Python API for the Surface Reactions database on Catalysis-Hub.org
Project description
## Introduction
CatHub provides an interface to the Surface Reactions database on [Catalysis-Hub.org](http://www.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](http://docs.catalysis-hub.org/en/latest/tutorials/upload.html) 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 –args PtSr –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> –userhandle <slack-username or gmail-address>
Sending the data to the Catalysis Hub server:
cathub db2server <dbfile>
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