Skip to main content

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

Project description

Build Status Coverage Status Docs status PyPI version

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

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

aiida-qeq-1.0.0a1.tar.gz (9.4 kB view hashes)

Uploaded source

Built Distribution

aiida_qeq-1.0.0a1-py3-none-any.whl (16.8 kB view hashes)

Uploaded py3

Supported by

AWS AWS Cloud computing Datadog Datadog Monitoring Facebook / Instagram Facebook / Instagram PSF Sponsor Fastly Fastly CDN Google Google Object Storage and Download Analytics Huawei Huawei PSF Sponsor Microsoft Microsoft PSF Sponsor NVIDIA NVIDIA PSF Sponsor Pingdom Pingdom Monitoring Salesforce Salesforce PSF Sponsor Sentry Sentry Error logging StatusPage StatusPage Status page