Empa nanotech@surfaces Laboratory - Molecules

App to compute molecular properties.

Installation

This Jupyter-based app is intended to be run with AiiDAlab.

Assuming that the app was registered, you can install it directly via the app store in AiiDAlab or on the command line with:

aiidalab install aiidalab-empa-molecules

Otherwise, you can also install it directly from the repository:

aiidalab install aiidalab-empa-molecules@git+https://github.com/nanotech-empa/aiidalab-empa-molecules.git

For maintainers

To create a new release, clone the repository, install development dependencies with pip install -e '.[dev]', and then execute bumpver update. This will:

1. Create a tagged release with bumped version and push it to the repository.
2. Trigger a GitHub actions workflow that creates a GitHub release.

Additional notes:

• Use the --dry option to preview the release change.
• The release tag (e.g. a/b/rc) is determined from the last release. Use the --tag option to switch the release tag.

License

MIT

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