Metadata-Version: 2.1
Name: aiida-qeq
Version: 0.1.0
Summary: AiiDA plugin for computing electronic charges on atoms using equilibration-type models (QEq, EQEq, ...).
Home-page: https://github.com/ltalirz/aiida-qeq
Author: Leopold Talirz, Daniele Ongari
Author-email: leopold.talirz@gmail.com
License: MIT
Description: [![Build Status](https://travis-ci.org/ltalirz/aiida-qeq.svg?branch=master)](https://travis-ci.org/ltalirz/aiida-qeq) 
        [![Coverage Status](https://coveralls.io/repos/github/ltalirz/aiida-qeq/badge.svg?branch=master)](https://coveralls.io/github/ltalirz/aiida-qeq?branch=master) 
        [![Docs status](https://readthedocs.org/projects/aiida-qeq/badge)](http://aiida-qeq.readthedocs.io/) 
        [![PyPI version](https://badge.fury.io/py/aiida-qeq.svg)](https://badge.fury.io/py/aiida-qeq)
        
        # aiida-qeq
        
        AiiDA plugin for computing electronic charges on atoms using equilibration-type models (QEq, EQEq, ...).
        
        Templated using the [AiiDA plugin cutter](https://github.com/aiidateam/aiida-plugin-cutter).
        
        ## Installation
        
        ```shell
        git clone https://github.com/ltalirz/aiida-qeq .
        cd aiida-qeq
        pip install -e .  # also installs aiida, if missing (but not postgres)
        #pip install -e .[pre-commit,testing] # install extras for more features
        verdi quicksetup  # better to set up a new profile
        verdi calculation plugins  # should now show your calclulation plugins
        ```
        
        ## Usage
        
        Here goes a complete example of how to submit a test calculation using this plugin.
        
        A quick demo of how to submit a calculation:
        ```shell
        verdi daemon start         # make sure the daemon is running
        cd examples
        verdi run submit_qeq.py    # submit qeq test calculation
        verdi run submit_eqeq.py   # submit eqeq test calculation
        verdi calculation list -a  # check status of calculation
        ```
        
        ## Tests
        
        The following will discover and run all unit test:
        ```shell
        pip install -e .[testing]
        python manage.py
        ```
        
        ## License
        
        MIT
        
        
        ## Contact
        
        leopold.talirz@gmail.com
        
        
Platform: UNKNOWN
Classifier: Programming Language :: Python
Description-Content-Type: text/markdown
Provides-Extra: pre-commit
Provides-Extra: testing
Provides-Extra: docs
