Metadata-Version: 2.1
Name: aiida-raspa
Version: 1.2.0
Summary: AiiDA plugin for RASPA code
Home-page: https://github.com/yakutovicha/aiida-raspa
Author: Aliaksandr Yakutovich
Author-email: aliaksandr.yakutovich@epfl.ch
License: MIT License
Description: [![Build Status](https://travis-ci.org/yakutovicha/aiida-raspa.svg?branch=develop)](https://travis-ci.org/yakutovicha/aiida-raspa)
        [![Coverage Status](https://coveralls.io/repos/github/yakutovicha/aiida-raspa/badge.svg?branch=develop)](https://coveralls.io/github/yakutovicha/aiida-raspa?branch=develop)
        [![PyPI version](https://badge.fury.io/py/aiida-raspa.svg)](https://badge.fury.io/py/aiida-raspa)
        
        # AiiDA RASPA
        [AiiDA](http://www.aiida.net/) plugin for [RASPA2](https://github.com/iRASPA/RASPA2).
        
        Designed to work with with RASPA 2.0.37 or later.
        
        # Documentation
        The documentation for this package can be found on [Read the Docs](https://aiida-raspa.readthedocs.io/en/latest/).
        
        
        # Installation
        If you use ``pip``, you can install it as:
        ```
        pip install aiida-raspa
        ```
        
        If you want to install the plugin in an editable mode, run:
        ```
        git clone https://github.com/yakutovicha/aiida-raspa
        cd aiida-raspa
        pip install -e .  # Also installs aiida, if missing (but not postgres/rabbitmq).
        ```
        
        In case the plugin does not appear in the output of `verdi plugin list aiida.calculations`,
        run `reentry scan` and try again.
        
        
        # Examples
        See `examples` folder for complete examples of setting up a calculation or a work chain.
        
        ## Simple calculation
        ```shell
        cd examples/simple_calculations
        verdi run example_base.py <code_label> --submit          # Submit example calculation.
        verdi process list -a -p1                                # Check status of calculation.
        ```
        
        ## Work chain
        ```shell
        cd examples/workchains
        verdi run example_base_restart_timeout.py  <code_label>  # Submit test calculation.
        verdi process list -a -p1                                # Check status of the work chain.
        ```
        
        
        # License
        MIT
        
        # Contact
        yakutovicha@gmail.com
        
        
        # Acknowledgements
        This work is supported by:
        * the [MARVEL National Centre for Competency in Research](http://nccr-marvel.ch) funded by the [Swiss National Science Foundation](http://www.snf.ch/en);
        * the [MaX European Centre of Excellence](http://www.max-centre.eu/) funded by the Horizon 2020 EINFRA-5 program, Grant No. 676598;
        * the [swissuniversities P-5 project "Materials Cloud"](https://www.materialscloud.org/swissuniversities).
        
        <img src="miscellaneous/logos/MARVEL.png" alt="MARVEL" style="padding:10px;" width="150"/>
        <img src="miscellaneous/logos/MaX.png" alt="MaX" style="padding:10px;" width="250"/>
        <img src="miscellaneous/logos/swissuniversities.png" alt="swissuniversities" style="padding:10px;" width="250"/>
        
Platform: UNKNOWN
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Classifier: Framework :: AiiDA
Classifier: Development Status :: 5 - Production/Stable
Description-Content-Type: text/markdown
Provides-Extra: test
Provides-Extra: docs
Provides-Extra: pre-commit
