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Maintainer notes


currently this section is only relevant to @jacksund

To make a new release, you must follow these steps:

  1. Update the Simmate version number in pyproject.toml (here)

  2. Update the changelog with the new release and date

  3. Ensure all tests pass when using the pre-built database. Otherwise, you need to (i) make a new one using the commands below, (ii) rename your db file to something like prebuild-2022-07-05.sqlite3, (iii) compress the db file to a zip file, (iv) upload it to the Simmate CDN, and (iii) update the archive_filename in simmate.database.third_parties.utilites.load_default_sqlite3_build.

    simmate database reset --confirm-delete --no-use-prebuilt
    simmate database load-remote-archives

  4. Make a release on Github (which will automatically release to pypi)

  5. Wait for the autotick bot to open a pull request for the simmate feedstock. This can take up to 24hrs, but you can check the status here (under "Queued").

  6. Make sure the autotick bot made the proper changes before merging. If there were any major changes, you can use grayskull to help update the version number, sha256, and dependencies.

  7. After merging, it takes the conda-forge channels 30min or so to update their indexes. Afterwards, you can test the conda install with:

    # for a normal release
    conda create -n my_env -c conda-forge simmate -y
    # as an extra, make sure spyder can also be installed in the same env
    conda install -n my_env -c conda-forge spyder -y