AiiDA Plugin for Octopus

This repository contains an AiiDA plugin for running Octopus calculations and parsing the retrieved results back into AiiDA data nodes. This is a first version and only supports running serial ground-state calculations, with parsing of convergence and forces.

Development

The dockerfile uses AiiDA's docker image as the base layer:

docker pull aiidateam/aiida-core-with-services:latest

which automatically sets up the postgres database. One can check the docker logs or run verdi status to get the status of the services. AiiDA has some documentation on developing in docker here. The development environment containing AiiDA, octopus, Postopus and this plugin can be built with docker compose:

docker compose build
# Or for the older version of compose
docker-compose-v1 build

and interactively run with:

docker compose run --rm app
# Or for the older version of compose
docker-compose-v1 run --rm app

After initialising the container, mount a local development version of Postopus:

# Install postopus from the mounted directory
pip install -e /workspace/postopus/.

ensuring your .env is configured correctly. If the main release of Postopus contains all the necessary functionality, one can alternatively skip mounting and installing - the octopus AiiDA plugin will install it as a dependency.

Finally, install this project:

# Install the octopus AiiDA plugin. 
pip install -e .
pip install -e .[tests]

and run the tests in the container (from /workspace/aiida-plugin) with:

pytest

If a test is not written with pytest, then it should be run through verdi:

verdi run path/to/launch.py  

Release

Build distributions locally with:

pip install -e .[release]
python -m build
python -m twine check dist/*

Upload to TestPyPI or PyPI with:

python -m twine upload --repository testpypi dist/*
# or
python -m twine upload dist/*