Metadata-Version: 1.2
Name: Cathub
Version: 0.1.5
Summary: Python API for the Surface Reactions database on Catalysis-Hub.org
Home-page: https://github.com/SUNCAT-Center/CatHub
Author: Kirsten Winther
Author-email: winther@stanford.edu
License: GPL-3.0
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 '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>
        
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Developers
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Requires-Python: >=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, <4
