Bulk modulus workchain for AiiDA-VASP
This plugin is the default output of the AiiDA plugin cutter, intended to help developers get started with their AiiDA plugins.
-
Add input files using
SinglefileData
:SinglefileData = DataFactory('singlefile') inputs['file1'] = SinglefileData(file='/path/to/file1') inputs['file2'] = SinglefileData(file='/path/to/file2')
-
Specify command line options via a python dictionary and
DiffParameters
:d = { 'ignore-case': True } DiffParameters = DataFactory('vasp_bm') inputs['parameters'] = DiffParameters(dict=d)
-
DiffParameters
dictionaries are validated using voluptuous. Find out about supported options:DiffParameters = DataFactory('vasp_bm') print(DiffParameters.schema.schema)
pip install aiida-vasp-bm
verdi quicksetup # better to set up a new profile
verdi plugin list aiida.calculations # should now show your calclulation plugins
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.py # submit test calculation
verdi process list -a # check status of calculation
The plugin also includes verdi commands to inspect its data types:
verdi data vasp_bm list
verdi data vasp_bm export <PK>
git clone https://github.com/atztogo/aiida-vasp-bm .
cd aiida-vasp-bm
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 for more information.
MIT