README.md

OPTIMADE Client

An OPTIMADE Client as a Materials Cloud tool.

It runs a Jupyter notebook in Voilà with the Materials Cloud Voilà template.

Run locally

pip install -e .
voila --Voila.config_file_paths=./ OPTIMADE-Client.ipynb

For development:

pip install -e .[dev]
pre-commit install

Test and deploy

Once the changes are made, push to dev-dokku server to see if the new changes work well by running:

git remote add dev-dokku [email protected]:optimadeclient
git push dev-dokku <local-test-branch>:master

If all good after merge the PR to master branch, the deploy CI action will automatically run push to production dokku server.

The test deployment is on https://optimadeclient.matcloud.xyz/, the production deployment is on https://optimadeclient.materialscloud.io/. Both use the same database providers list retrieved from https://aiida.materialscloud.org/optimade/v1/links

Contacts

Casper Welzel Andersen, [email protected]
Jusong Yu, [email protected]
Kristjan Eimre, [email protected]