Update version

[gelzinyte]

Wrap-up version update, once #333 and #330 are merged.

Some things left to iron out:

• Make pip install wfl==0.2.7 install ASE v3.22.1, not v3.23.0 .
• Make docs automatically update. With a new PR? With a new tag? With a new version?
  • Add option to see docs for different tags?

[gelzinyte]

How does the publishing to pip work? I can see that the wheels are built on every push, but does the publishing only happen after a tag? Has to be triggered manually?

If the current main is at v0.3.0, should this be tagged with v0.3.1?

[bernstei]

If you create a new tag (perhaps has to be of the correct format) it'll push to pypi. I'm not sure how to retroactively change the requirements for 0.2.7. Maybe create a branch from 0.2.7, change the requirement in pyproject.toml and tag it 0.2.8. Then tag the latest main as 0.3.1?

[gelzinyte]

Just so I'm aware, how does pushing to pypi work?

[bernstei]

It's done by https://github.com/libAtoms/workflow/blob/main/.github/workflows/publish_to_pypi.yml, and that has the url with the instructions we followed (and @hheenen did the pypi side).

[bernstei]

Looks to me, from that workflow, that any tag triggers a pypi publish.

[bernstei]

I'm planning to merge #333 and #336 , assuming they pass the tests, and then we should do this version tag update (at least the v0.3.1 part, so the pypi version is the latest).

[bernstei]

@gelzinyte are we ready to increment the internal version number to 0.3.1, then merge it and tag the result as 0.3.1 so pypi gets it?

We can branch from 0.2.7 (maybe call the branch 0.2.8_final), do nothing except require a different ASE version and increment the source code's version to 0.2.8, and then git tag that commit as 0.2.8 so pypi gets it.

[bernstei]

I merged from main, we'll see if that causes the tests to pass

[gelzinyte]

The last thing I wanted to fix was documentation deployment - https://libatoms.github.io/workflow/ hasn't been updated in a while. I'm not sure why github.event.action == "push" didn't work. I've copied the deployment action, so docs are also updated on a new tag. I haven't increased the internal version yet, in case you have comments. If not, I think both versions can be increased as you described? Feel free to go ahead or I can do that tomorrow.

[bernstei]

@gelzinyte I think the pdb change to tests/cli/test_descriptor.py is breaking the CI tests (in c350ea9) . Do you know why?

[gelzinyte]

Ah that shouldn't be there. Removed in the last commit.

[bernstei]

OK, tests pass. I'm going to update the version to 0.3.1, then merge, and tag the resulting main version.