AiiDA plugin for RASPA code
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".
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