Skip to content

AiiDA plugin for the FLEXPART code (simulation of atmospheric transport processes)

License

Notifications You must be signed in to change notification settings

aiidaplugins/aiida-flexpart

Repository files navigation

Build Status Coverage Status Docs status PyPI version

aiida-flexpart

AiiDA plugin for the FLEXPART code (simulation of atmospheric transport processes).

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

Repository contents

See also the following video sequences from the 2019-05 AiiDA tutorial:

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

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

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

Installation

pip install aiida-flexpart
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
./example_01.py        # run test calculation
verdi process list -a  # check record of calculation

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

verdi data flexpart list
verdi data flexpart export <PK>

Development

git clone https://github.com/yakutovicha/aiida-flexpart .
cd aiida-flexpart
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

aliaksandr.yakutovich@empa.ch

About

AiiDA plugin for the FLEXPART code (simulation of atmospheric transport processes)

Resources

License

Code of conduct

Stars

Watchers

Forks

Packages

No packages published