Metadata-Version: 2.1
Name: aiida-ddec
Version: 1.0.0a1
Summary: AiiDA plugin DDEC code
Home-page: https://github.com/yakutovicha/aiida-ddec
Author: Aliaksandr Yakutovich
Author-email: aliaksandr.yakutovich@epfl.ch
License: MIT License
Description: # aiida-ddec plugin
        
        [![Build Status](https://travis-ci.org/yakutovicha/aiida-ddec.svg?branch=develop)](https://travis-ci.org/yakutovicha/aiida-ddec)
        [![PyPI version](https://badge.fury.io/py/aiida-ddec.svg)](https://badge.fury.io/py/aiida-ddec)
        
        A [DDEC](https://sourceforge.net/projects/ddec/files/) plugin for AiiDA.
        
        ## Installation
        
        ```shell
        pip install git+ https://github.com/yakutovicha/aiida-ddec
        ```
        
        ### (development mode with code checking)
        
        ```shell
        pip install -e .['pre-commit','testing']
        pre-commit install
        ```
        
        ## Usage
        
        Examples in the `examples` folder:
        
        -   `cp2k_ddec.py`: workchain that run an ENERGY calculation in cp2k printing the
            electron density cube file, and compute the DDEC charges from that
        
        -   `cp2kmultistage_ddec.py`: combines the CP2K Multistage workflow (e.g., to relax
            the structure) and the previous workchain, to get the DDEC charges of the
            relaxed structure
        
        ## License
        
        MIT
        
        ## Contact
        
        aliaksandr.yakutovich@epfl.ch
        
Platform: UNKNOWN
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Development Status :: 3 - Alpha
Description-Content-Type: text/markdown
Provides-Extra: testing
Provides-Extra: cp2k
Provides-Extra: pre-commit
