aiida-plumed

aiida-plumed

AiiDA plugin providing support for Plumed2

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('plumed')
  inputs['parameters'] = DiffParameters(dict=d)
  

• DiffParameters dictionaries are validated using voluptuous. Find out about supported options:

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

Installation

pip install aiida-plumed
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 plumed list
verdi data plumed export <PK>

Development

git clone https://github.com/ConradJohnston/aiida-plumed .
cd aiida-plumed
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

conrad.s.johnston@googlemail.com