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AiiDA plugins and work chains developed at nanotech@surfaces group from Empa.

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AiiDA plugin containing plugins/work chains developed at nanotech@surfaces group from Empa.

This plugin is the default output of the AiiDA plugin cutter, intended to help developers get started with their AiiDA plugins.

Repository contents

For more information, see the developer guide of your plugin.


  • 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('nanotech_empa')
    inputs['parameters'] = DiffParameters(dict=d)
  • DiffParameters dictionaries are validated using voluptuous. Find out about supported options:

    DiffParameters = DataFactory('nanotech_empa')


pip install aiida-nanotech-empa
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
./        # run test calculation
verdi process list -a  # check record of calculation

The plugin also includes verdi commands to inspect its data types:

verdi data nanotech_empa list
verdi data nanotech_empa export <PK>


git clone .
cd aiida-nanotech-empa
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.



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aiida-nanotech-empa-0.1.0a3.tar.gz (15.3 kB view hashes)

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