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AiiDA plugin for RASPA code

Project description

Build Status PyPI version

Plugin AiiDA Python
2.0.0 Compatibility for v1.2 PyPI pyversions
1.2.0 Compatibility for v1.2 PyPI pyversions

AiiDA RASPA

AiiDA plugin for RASPA2.

Designed to work with with RASPA 2.0.37 or later. Latest tests run for RASPA 2.0.47.

Documentation

The documentation for this package can be found on Read the Docs.

Installation

If you use pip, you can install it as:

pip install aiida-raspa

If you want to install the plugin in an editable mode, run:

git clone https://github.com/lsmo-epfl/aiida-raspa
cd aiida-raspa
pip install -e .  # Also installs aiida, if missing (but not postgres/rabbitmq).

Examples

See examples folder for complete examples of setting up a calculation or a work chain.

Simple calculation

cd examples/simple_calculations
verdi run example_base.py <code_label> --submit          # Submit example calculation.
verdi process list -a -p1                                # Check status of calculation.

Work chain

cd examples/workchains
verdi run example_base_restart_timeout.py <code_label>  # Submit test calculation.
verdi process list -a -p1                                # Check status of the work chain.

License

MIT

Acknowledgements

This work is supported by:

MARVEL MaX swissuniversities

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