AiiDA plugin providing support for Plumed2
Project description
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
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