semvec/pypi-packages huggingface dataset:
aiida-plumed 0.1.0a0
AiiDA plugin providing support for Plumed2
License: MIT

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# aiida-plumed

AiiDA plugin providing support for Plumed2

This plugin is the default output of the 
[AiiDA plugin cutter](https://github.com/aiidateam/aiida-plugin-cutter),
intended to help developers get started with their AiiDA plugins.

## Features

 * Add input files using `SinglefileData`:
   ```python
   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`:
   ```python
   d = { 'ignore-case': True }
   DiffParameters = DataFactory('plumed')
   inputs['parameters'] = DiffParameters(dict=d)
   ```

 * `DiffParameters` dictionaries are validated using [voluptuous](https://github.com/alecthomas/voluptuous).
   Find out about supported options:
   ```python
   DiffParameters = DataFactory('plumed')
   print(DiffParameters.schema.schema)
   ```

## Installation

```shell
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:
```shell
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:
```shell
verdi data plumed list
verdi data plumed export <PK>
```

## Development

```shell
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](http://aiida-plumed.readthedocs.io/en/latest/developer_guide/index.html) for more information.

## License

MIT


## Contact

conrad.s.johnston@googlemail.com