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

Deploy to Materials Cloud

To build and publish latest Docker images:

• update version in setup.py, commit and push;
• create and push a new tag:

git tag YYYY.MM.DD
git push --tags

this will start a Github actions workflow that builds and pushes the latest Docker image to

ghcr.io/materialscloud-org/tools-optimade-client:YYYY.MM.DD
ghcr.io/materialscloud-org/tools-optimade-client:latest

The Materials Cloud server will deploy these images to

• https://optimadeclient.dev.materialscloud.io/
• https://optimadeclient.materialscloud.io/

(A manual deploy might need to be triggered.)

Contacts

Casper Welzel Andersen, casper.andersen@epfl.ch
Jusong Yu, jusong.yu@epfl.ch
Kristjan Eimre, kristjan.eimre@epfl.ch