Metadata-Version: 2.1
Name: aiida-bigdft
Version: 0.2.5
Summary: Aiida plugin for BigDFT code
Home-page: https://github.com/BigDFT-group/aiida-bigdft-plugin
Author: The BigDFT Team
Author-email: bigdft-developers@lists.launchpad.net
License: MIT
Description: [![Build Status](https://travis-ci.org/BigDFT-group/aiida-bigdft-plugin.svg?branch=master)](https://travis-ci.org/BigDFT-group/aiida-bigdft-plugin) 
        [![Coverage Status](https://coveralls.io/repos/github/BigDFT-group/aiida-bigdft-plugin/badge.svg?branch=master)](https://coveralls.io/github/BigDFT-group/aiida-bigdft-plugin?branch=master) 
        [![Docs status](https://readthedocs.org/projects/aiida-bigdft/badge)](http://aiida-bigdft.readthedocs.io/) 
        [![PyPI version](https://badge.fury.io/py/aiida-bigdft.svg)](https://badge.fury.io/py/aiida-bigdft)
        
        # aiida-bigdft
        
        Aiida plugin for BigDFT code.
        This is a simple plugin to integrate bigdft computation in an AiiDA workflow. Input file is generated using PyBigDFT tools, and output is returned as a dict, using the LogFile feature of PyBigDFT. Both futile and PyBigDFT are included in this plugin, BigDFT itself is not needed.
        
        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
        
         * Create input files and specify command line options via a python dictionary and `BigDFTParameters`:
           ```python
           d = { 'ignore-case': True }
           BigDFTParameters = DataFactory('bigdft')
           bigdft_parameters = {}
           bigdft_parameters["dft"] = { "ixc": "LDA", "itermax": "5" }
           bigdft_parameters["output"] = { 'orbitals': 'binary' } 
           inputs['parameters'] = BigDFTParameters(dict=bigdft_parameters)
           ```
        
         * Run computation and retrieve output files (by default : logfile, time.yaml, forces, can be extended to retrieve any geenrated file):
           ```python
           inputs['extra_retrieved_files'] = List()
           inputs['extra_retrieved_files'].set_list([["./data*/*", ".", 2]])
           result = run(CalculationFactory('bigdft'), **inputs)
           #or asynchronously
           future = submit(CalculationFactory('bigdft'), **inputs)
           ```
        
         * load back YAML logfile and turn it into a python dict (through PyBigDFT utilities) to analyze results
           ```python
           #only if run asynchronously, load results from database first after completion
           result=load_node(future.pk).outputs
           
           logfile = result['bigdft_logfile'].logfile
           print (logfile['Energy (Hartree)'])
           ```
        ## Installation
        
        ```shell
        pip install aiida-bigdft
        verdi quicksetup  # better to set up a new profile, or run reentry scan
        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 bigdft list
        verdi data bigdft export <PK>
        ```
        
        ## Development
        
        ```shell
        git clone https://github.com/BigDFT-group/aiida-bigdft-plugin .
        cd aiida-bigdft-plugin
        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-bigdft.readthedocs.io/en/latest/developer_guide/index.html) for more information.
        
        ## License
        
        MIT
        
        
        ## Contact
        
        bigdft-developers@lists.launchpad.net
        
        
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
