AiiDA plugin for FAIR high-throughput spin-dynamics simulations with the Spirit code (http://spirit-code.github.io/).
AiiDA plugin for the spirit code.
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
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
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
pytest -v will create a test database and profile which requires to find the
pg_ctl is not found you need to nake sure that postgres is installed and then add the localtion of
pg_ctl to the
# 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
The AiiDA-Spirit code is under the MIT license.