AiiDA plugin for RASPA code
Project description
AiiDA RASPA
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
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".
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