AiiDA plugin for computing electronic charges on atoms using equilibration-type models (QEq, EQEq, ...).
Templated using the AiiDA plugin cutter.
- 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.inputoptions using a python dictionary andQeqParameters
QeqParameters = DataFactory('qeq.qeq')
inputs['configure'] = QeqParameters(dict={'save_grid': [True, 'grid.cube']})QeqParametersvalidates the command line options using voluptuous.
QeqParameters = DataFactory('qeq.qeq')
print(QeqParameters.schema) # shows supported options- 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'})EQeqParametersvalidates the command line options using voluptuous.
QeqParameters = DataFactory('qeq.eqeq')
print(EQeqParameters.schema) # show supported optionspip install aiida-qeq
verdi quicksetup # set up a new profile
verdi calculation plugins # should now show your calclulation pluginsHere 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 calculationgit 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 testsMIT