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aiida-uppasd

AiiDA plugin for the atomistic spin dynamics code UppASD

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

Features

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

    DiffParameters = DataFactory('uppasd')
    print(DiffParameters.schema.schema)

Installation

pip install aiida-uppasd
verdi quicksetup  # better to set up a new profile
verdi plugin list aiida.calculations  # 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.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 uppasd list
verdi data uppasd export <PK>

Development

git clone https://github.com/uppasd/aiida-uppasd .
cd aiida-uppasd
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.

License

MIT

Contact

uppasd@physics.uu.se

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