aiida-spirit

AiiDA plugin for the spirit code

Installation

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

Usage

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 running
cd examples
./example_LLG.py       # run test calculation
verdi process list -a  # check record of calculation

Development

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

Note that pytest -v will create a test database and profile which requires to find the pg_ctl command. If pg_ctl is not found you need to nake sure that postgres is installed and then add the localtion of pg_ctl to the PATH:

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

Citation

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.

License

The AiiDA-Spirit code is under the MIT license.

Contact

p.ruessmann@fz-juelich.de