Metadata-Version: 2.1
Name: aiida-plumed
Version: 0.1.0a0
Summary: AiiDA plugin providing support for Plumed2
Home-page: https://github.com/ConradJohnston/aiida-plumed
Author: Conrad Johnston
Author-email: conrad.s.johnston@googlemail.com
License: MIT
Description: [![Build Status](https://travis-ci.org/ConradJohnston/aiida-plumed.svg?branch=master)](https://travis-ci.org/ConradJohnston/aiida-plumed) 
        [![Coverage Status](https://coveralls.io/repos/github/ConradJohnston/aiida-plumed/badge.svg?branch=master)](https://coveralls.io/github/ConradJohnston/aiida-plumed?branch=master) 
        [![Docs status](https://readthedocs.org/projects/aiida-plumed/badge)](http://aiida-plumed.readthedocs.io/) 
        [![PyPI version](https://badge.fury.io/py/aiida-plumed.svg)](https://badge.fury.io/py/aiida-plumed)
        
        # aiida-plumed
        
        AiiDA plugin providing support for Plumed2
        
        This plugin is the default output of the 
        [AiiDA plugin cutter](https://github.com/aiidateam/aiida-plugin-cutter),
        intended to help developers get started with their AiiDA plugins.
        
        ## Features
        
         * Add input files using `SinglefileData`:
           ```python
           SinglefileData = DataFactory('singlefile')
           inputs['file1'] = SinglefileData(file='/path/to/file1')
           inputs['file2'] = SinglefileData(file='/path/to/file2')
           ```
        
         * Specify command line options via a python dictionary and `DiffParameters`:
           ```python
           d = { 'ignore-case': True }
           DiffParameters = DataFactory('plumed')
           inputs['parameters'] = DiffParameters(dict=d)
           ```
        
         * `DiffParameters` dictionaries are validated using [voluptuous](https://github.com/alecthomas/voluptuous).
           Find out about supported options:
           ```python
           DiffParameters = DataFactory('plumed')
           print(DiffParameters.schema.schema)
           ```
        
        ## Installation
        
        ```shell
        pip install aiida-plumed
        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
        verdi run submit.py        # submit test calculation
        verdi process list -a  # check status of calculation
        ```
        
        The plugin also includes verdi commands to inspect its data types:
        ```shell
        verdi data plumed list
        verdi data plumed export <PK>
        ```
        
        ## Development
        
        ```shell
        git clone https://github.com/ConradJohnston/aiida-plumed .
        cd aiida-plumed
        pip install -e .[pre-commit,testing]  # install extra dependencies
        pre-commit install  # install pre-commit hooks
        pytest -v  # discover and run all tests
        ```
        
        See the [developer guide](http://aiida-plumed.readthedocs.io/en/latest/developer_guide/index.html) for more information.
        
        ## License
        
        MIT
        
        
        ## Contact
        
        conrad.s.johnston@googlemail.com
        
        
Platform: UNKNOWN
Classifier: Programming Language :: Python
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Framework :: AiiDA
Classifier: Development Status :: 2 - Pre-Alpha
Description-Content-Type: text/markdown
Provides-Extra: pre-commit
Provides-Extra: testing
Provides-Extra: docs
