aiida-qeq

AiiDA plugin for computing electronic charges on atoms using equilibration-type models (QEq, EQEq, ...).

Templated using the AiiDA plugin cutter.

Features

QeQ charges

• Add input structure in CIF format

CifData = DataFactory('cif')
inputs['structure'] = CifData(file='/path/to/file')

• Add parameters for electronegativity and Idempotential data of the elements.

SinglefileData = DataFactory('singlefile')
inputs['parameters'] = SinglefileData(file='/path/to/file')

• (optional) Specify configure.input options using a python dictionary and QeqParameters

QeqParameters = DataFactory('qeq.qeq')
inputs['configure'] = QeqParameters(dict={'save_grid': [True, 'grid.cube']})

• QeqParameters validates the command line options using voluptuous.

QeqParameters = DataFactory('qeq.qeq')
print(QeqParameters.schema)  # shows supported options

EQeQ charges

• Add input structure in CIF format

CifData = DataFactory('cif')
inputs['structure'] = CifData(file='/path/to/file')

• Add parameters for ionization data of the elements.

SinglefileData = DataFactory('singlefile')
inputs['ionization_data'] = SinglefileData(file='/path/to/file')

• Add parameters for common oxidation states of the elements.

SinglefileData = DataFactory('singlefile')
inputs['charge_data'] = SinglefileData(file='/path/to/file')

• Specify command line options using a python dictionary and EQeqParameters

EQeqParameters = DataFactory('qeq.eqeq')
inputs['parameters'] = EQeqParameters(dict={'method': 'ewald'})

• EQeqParameters validates the command line options using voluptuous.

QeqParameters = DataFactory('qeq.eqeq')
print(EQeqParameters.schema)  # show supported options

Installation

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:

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

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