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AiiDA plugin for thespirit code

pip install aiida-spirit# install aiida-spirit from pypiverdi quicksetup# better to set up a new profileverdi plugin list aiida.calculations# should now show your calclulation plugins

Here goes a complete example of how to submit a test calculation using this plugin.

A quick demo of how to submit a calculation (the spirit python API needs to be installed for this to work:pip install spirit):

verdi daemon start# make sure the daemon is runningcd examples./example_LLG.py# run test calculationverdi process list -a# check record of calculation

git clone https://github.com/JuDFTteam/aiida-spirit.cd aiida-spiritpip install -e .[pre-commit,testing]# install extra dependenciespre-commit install# install pre-commit hookspytest -v# discover and run all tests

Note thatpytest -v will create a test database and profile which requires to find thepg_ctl command.Ifpg_ctl is not found you need to nake sure that postgres is installed and then add the localtion ofpg_ctl to thePATH:

# add postgres path for pg_ctl to PATH# this is an example for Postgres 9.6 installed on a macPATH="/Applications/Postgres.app/Contents/Versions/9.6/bin/:$PATH"export PATH

If you use AiiDA-Spirit please cite the method paper

• P. Rüßmann, J. Ribas Sobreviela, M. Sallermann, M. Hoffmann, F. Rhiem, and S. Blügel,The AiiDA-Spirit Plugin for Automated Spin-Dynamics Simulations and Multi-Scale Modeling Based on First-Principles Calculations, Front. Mater.9, 825043 (2022).doi: 10.3389/fmats.2022.825043,

and the latest code release

• P. Rüßmann, J. Ribas Sobreviela, M. Sallermann, M. Hoffmann, F. Rhiem, and S. Blügel. JuDFTteam/aiida-spirit. Zenodo.doi: 10.5281/zenodo.8070770.

The AiiDA-Spirit code is under theMIT license.

p.ruessmann@fz-juelich.de