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AiiDA plugin providing support for Plumed2

Project description

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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

Project details


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Files for aiida-plumed, version 0.1.0a0
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Filename, size aiida_plumed-0.1.0a0-py2-none-any.whl (23.0 kB) File type Wheel Python version py2 Upload date Hashes View hashes
Filename, size aiida-plumed-0.1.0a0.tar.gz (11.5 kB) File type Source Python version None Upload date Hashes View hashes

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