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
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
The AiiDA-Spirit code is under the MIT license.