Metadata-Version: 2.1
Name: aiida-spirit
Version: 0.1.0a0
Summary: AiiDA plugin for the spirit code
Home-page: https://github.com/JuDFTteam/aiida-spirit
Author: The JuDFT Team
Author-email: p.ruessmann@fz-juelich.de
License: MIT
Description: [![Build Status](https://github.com/JuDFTteam/aiida-spirit/workflows/ci/badge.svg?branch=master)](https://github.com/JuDFTteam/aiida-spirit/actions)
        [![Coverage Status](https://coveralls.io/repos/github/JuDFTteam/aiida-spirit/badge.svg?branch=master)](https://coveralls.io/github/JuDFTteam/aiida-spirit?branch=master)
        [![Docs status](https://readthedocs.org/projects/aiida-spirit/badge)](http://aiida-spirit.readthedocs.io/)
        [![PyPI version](https://badge.fury.io/py/aiida-spirit.svg)](https://badge.fury.io/py/aiida-spirit)
        
        # aiida-spirit
        
        AiiDA plugin for the [spirit code](http://spirit-code.github.io/)
        
        
        ## Installation
        
        ```shell
        pip install aiida-spirit # install aiida-spirit from pypi
        verdi quicksetup  # better to set up a new profile
        verdi plugin list aiida.calculations  # 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
        ./example_LLG.py       # run test calculation
        verdi process list -a  # check record of calculation
        ```
        
        ## Development
        
        ```shell
        git clone https://github.com/JuDFTteam/aiida-spirit .
        cd aiida-spirit
        pip install -e .[pre-commit,testing]  # install extra dependencies
        pre-commit install  # install pre-commit hooks
        pytest -v  # discover and run all tests
        ```
        
        Note that `pytest -v` will create a test database and profile which requires to find the `pg_ctl` command.
        If `pg_ctl` is not found you need to nake sure that postgres is installed and then add the localtion of
        `pg_ctl` to the `PATH`:
        ```
        # add postgres path for pg_ctl to PATH
        # this is an example for Postgres 9.6 installed on a mac
        PATH="/Applications/Postgres.app/Contents/Versions/9.6/bin/:$PATH"
        export PATH
        ```
        
        ## License
        
        MIT
        
        ## Contact
        
        p.ruessmann@fz-juelich.de
        
Platform: UNKNOWN
Classifier: Programming Language :: Python
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Framework :: AiiDA
Description-Content-Type: text/markdown
Provides-Extra: testing
Provides-Extra: pre-commit
Provides-Extra: docs
