Tool for generating the MQDT database tables in the cloud

Create the database including tables of states and matrix elements calculated with single-channel quantum defect theory. Database tables are available through GitHub Releases.

Generate new tables locally

Run the script to generate the tables via

uv run generate_database mqdt <species> --nu-max <nu-max> --directory <directory>

Generate a new release

To generate a new release with all the important tables, simply create and push a new annotated tag with a tag name of the form v*.*. This will run the generate_database.yml workflow, where first all tables are created, and then in addition the zipped versions of the tables are uploaded to a new release with name v*.*. The release is created in draft mode, so you can double-check, that all database tables are included and optionally add a release text. Once you are happy with the release draft, don't forget to publish the release.

Misc

Profiling / Benchmarking

To check the performance of this tool and to look for bottlenecks in the code, you can use py-spy to profile the code. To do so simply run the following command:

uv run py-spy record -o profiling.svg -- generate_database mqdt <species> --nu-max <nu-max>