libAtoms / quippy-wheels

Build PyPI wheels for quippy

quippy-wheels

NOW DEFUNCT - wheels are build with cibuildwheel directly in the QUIP repo

Wheel builder for quippy

This uses multibuild to build wheels for Mac OS X and manylinux. Builds are trigged on every commit, but wheels are only deployed to GitHub and PyPI on tags: GitHub for all tags (including pre-release, e.g. v0.9.x-rc1) and PyPI just for full releases (e.g. v0.9.x).

Making a release

There are 3 steps:

1. Update the linked version of QUIP
2. Trigger the wheel build
3. Release wheels to PyPI

1. Update linked version of QUIP

The QUIP source distribution (and its dependent submodules, such as GAP) is included as git submodule, so you just need to update it to point to the relevant commit and then commit and push the result:

cd QUIP
git pull # for example, update to tip of `public` branch
cd ..
git add QUIP
git commit -m 'update QUIP version'

2. Triggering the wheel build

To trigger a build, just push the new commit to the quippy-wheel GitHub repo main branch. If it is on a different branch you will need to create a pull request from that branch to trigger the build action.

git push

Untagged releases will build wheels but not store them anywhere, so can be used as a test that everything is working. Tagged releases generated wheels as GitHub releases in this repo. It's a good idea to try a pre-release using a suffix such as -rc1 for the first attempt. If the tag is of a commit that is in a branch other than main and is not part of a PR, it may not trigger the storage of the built wheels.

git tag v0.9.x-rc1 # substitute x with the minor release, e.g. v0.9.1-rc1
git push --tags

If all goes well, the .whl files will show up as assets within a new GitHub release. The installation process can now be tested locally, e.g. for version 0.9.5-rc3 on Mac OS X with Python 3.9:

pip install https://github.com/libAtoms/quippy-wheels/releases/download/v0.9.5-rc3/quippy_ase-0.9.5rc3-cp39-cp39-macosx_10_10_x86_64.whl

If there are problems with the build, the test_osx.sh and test_docker.sh scripts can be useful to debug locally -- the Linux builds use Docker containers, while the OS X one runs directly on the machine.

3. Release wheels to PyPI

Once everything works correctly, make a full release (i.e. create a tag named just v0.9.x without the -rc1 suffix). This will trigger the upload of wheels to PyPI.

git tag v0.9.x # substitute x with the minor release, e.g. v0.9.1
git push --tags