aiida-raspa 1.1.0

AiiDA plugin for RASPA code

AiiDA RASPA

AiiDA plugin for RASPA2.

Designed to work with with RASPA 2.0.37 or later.

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/yakutovicha/aiida-raspa
cd aiida-raspa
pip install -e .  # Also installs aiida, if missing (but not postgres/rabbitmq).

In case the plugin does not appear in the output of verdi plugin list aiida.calculations, run reentry scan and try again.

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

Contact

[e-mail]

Acknowledgements

This work is supported by:

• the MARVEL National Centre for Competency in Research funded by the Swiss National Science Foundation;
• the MaX European Centre of Excellence funded by the Horizon 2020 EINFRA-5 program, Grant No. 676598;
• the swissuniversities P-5 project "Materials Cloud".