Metadata-Version: 2.1
Name: aiida-ddec
Version: 1.1.0
Summary: AiiDA plugin for DDEC code
Home-page: https://github.com/lsmo-epfl/aiida-ddec
Author: Aliaksandr Yakutovich
Author-email: aliaksandr.yakutovich@epfl.ch
License: MIT License
Description: [![Build Status](https://github.com/lsmo-epfl/aiida-ddec/workflows/ci/badge.svg)](https://github.com/lsmo-epfl/aiida-ddec/actions)
        [![Coverage Status](https://codecov.io/gh/lsmo-epfl/aiida-ddec/branch/develop/graph/badge.svg)](https://codecov.io/gh/lsmo-epfl/aiida-ddec)
        [![PyPI version](https://badge.fury.io/py/aiida-ddec.svg)](https://badge.fury.io/py/aiida-ddec)
        
        
        # aiida-ddec plugin
        
        A [DDEC](https://sourceforge.net/projects/ddec/files/) plugin for AiiDA.
        
        ## Installation
        
        ```shell
        pip install aiida-ddec
        ```
        
        ## Usage
        
        Examples in the `examples` folder:
        
        -   `test_cp2k_ddec_h2o.py`: Run an ENERGY calculation, printing the
            electron density cube file, and compute the DDEC charges from that
        
        
        ### Run tests
        
        ```shell
        git clone https://github.com/lsmo-epfl/aiida-ddec
        cd aiida-ddec
        pip install -e .['pre-commit','testing']
        pytest
        ```
        
        If you are changing the inputs of existing tests or need to regenerate test data, place an `.aiida-testing-config.yml` 
        file in your repository that points to the required simulation codes:
        ```yaml
        ---
        mock_code:
          # code-label: absolute path
          cp2k-7.1: /path/to/cp2k.sopt
          chargemol-09_26_2017: /path/to/Chargemol_09_02_2017_linux_serial
        ```
        
        ## 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: Framework :: AiiDA
Classifier: Development Status :: 5 - Production/Stable
Description-Content-Type: text/markdown
Provides-Extra: cp2k
Provides-Extra: pre-commit
Provides-Extra: testing
