Metadata-Version: 2.1
Name: aiida-qeq
Version: 1.0.0a1
Summary: AiiDA plugin for computing electronic charges on atoms using equilibration-type models (QEq, EQEq, ...).
Home-page: https://github.com/ltalirz/aiida-qeq
Author: Leopold Talirz, Daniele Ongari
Author-email: leopold.talirz@gmail.com
License: MIT
Description: [![Build Status](https://travis-ci.org/ltalirz/aiida-qeq.svg?branch=master)](https://travis-ci.org/ltalirz/aiida-qeq)
        [![Coverage Status](https://coveralls.io/repos/github/ltalirz/aiida-qeq/badge.svg?branch=master)](https://coveralls.io/github/ltalirz/aiida-qeq?branch=master)
        [![Docs status](https://readthedocs.org/projects/aiida-qeq/badge)](http://aiida-qeq.readthedocs.io/)
        [![PyPI version](https://badge.fury.io/py/aiida-qeq.svg)](https://badge.fury.io/py/aiida-qeq)
        
        # aiida-qeq
        
        AiiDA plugin for computing electronic charges on atoms using equilibration-type models (QEq, EQEq, ...).
        
        Templated using the [AiiDA plugin cutter](https://github.com/aiidateam/aiida-plugin-cutter).
        
        ## Features
        
        ### QeQ charges
         * Add input structure in CIF format
          ```python
          CifData = DataFactory('cif')
          inputs['structure'] = CifData(file='/path/to/file')
          ```
        
         * Add parameters for electronegativity and Idempotential data of the elements.
          ```python
          SinglefileData = DataFactory('singlefile')
          inputs['parameters'] = SinglefileData(file='/path/to/file')
          ```
        
         * (optional) Specify `configure.input` options using a python dictionary and `QeqParameters`
          ```python
          QeqParameters = DataFactory('qeq.qeq')
          inputs['configure'] = QeqParameters(dict={'save_grid': [True, 'grid.cube']})
          ```
        
         * `QeqParameters` validates the command line options using [voluptuous](https://github.com/alecthomas/voluptuous).
          ```python
          QeqParameters = DataFactory('qeq.qeq')
          print(QeqParameters.schema)  # shows supported options
          ```
        
        ### EQeQ charges
         * Add input structure in CIF format
          ```python
          CifData = DataFactory('cif')
          inputs['structure'] = CifData(file='/path/to/file')
          ```
        
         * Add parameters for ionization data of the elements.
          ```python
          SinglefileData = DataFactory('singlefile')
          inputs['ionization_data'] = SinglefileData(file='/path/to/file')
          ```
        
         * Add parameters for common oxidation states of the elements.
          ```python
          SinglefileData = DataFactory('singlefile')
          inputs['charge_data'] = SinglefileData(file='/path/to/file')
          ```
        
         * Specify command line options using a python dictionary and `EQeqParameters`
          ```python
          EQeqParameters = DataFactory('qeq.eqeq')
          inputs['parameters'] = EQeqParameters(dict={'method': 'ewald'})
          ```
        
         * `EQeqParameters` validates the command line options using [voluptuous](https://github.com/alecthomas/voluptuous).
          ```python
          QeqParameters = DataFactory('qeq.eqeq')
          print(EQeqParameters.schema)  # show supported options
          ```
        
        ## Installation
        
        ```shell
        pip install aiida-qeq
        verdi quicksetup  # set up a new profile
        verdi calculation plugins  # 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_qeq.py    # submit qeq test calculation
        verdi run submit_eqeq.py   # submit eqeq test calculation
        verdi process list -a  # check status of calculation
        ```
        
        ## Development
        
        ```shell
        git clone https://github.com/ltalirz/aiida-qeq .
        cd aiida-qeq
        pip install -e .[pre-commit,testing]
        pre-commit install  # enable pre-commit hooks
        pytest              # run unit tests
        ```
        
        ## License
        
        MIT
        
        
        ## Contact
        
        leopold.talirz@gmail.com
        
Platform: UNKNOWN
Classifier: Programming Language :: Python
Classifier: Framework :: AiiDA
Description-Content-Type: text/markdown
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: testing
