Designed to work with with RASPA 2.0.37 or later.
The documentation for this package can be found on Read the Docs.
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,
reentry scan and try again.
examples folder for complete examples of setting up a calculation or a work chain.
cd examples/simple_calculations verdi run example_base.py <code_label> --submit # Submit example calculation. verdi process list -a -p1 # Check status of calculation.
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.
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".