`aiida-quantumespresso`: (planned) breaking changes for v5.0

Developer
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Hi fellow aiida-quantumespresso developers!

A month ago, I released an alpha release of aiida-quantumespresso (5.0.0a1). This was done in a bit of a hurry, since we needed some breaking changes released for the MC3D paper submission. The two breaking changes in 5.0.0a1 are:

Since then, I’ve made one more breaking change on main:

First of all: apologies for any other developers of the aiida-quantumespresso if you had issues on main. Ideally we would have waited with the breaking changes, but the 5.0.0a1 needed to be on PyPI for the paper. The other two should not have affected anyone’s work.

Most other changes have been backwards-compatible, and added to a v4.X support branch, where we since released v4.14.0 and v4.15.0. To avoid having to maintain a main and support branch for two long, I am trying to push for a stable v5.0.0 release. However, there are still a few breaking changes I am keen to make. You can find these issues on the v5.0.0 milestone. I wanted to give everyone a heads up, and the opportunity to comment on these breaking changes.

I’ll be working on adding deprecation paths where possible to the v4.X support branch. Once v5.0.0 is out and stable, the v4.X support branch will only be maintained for critical bug fixes.

EDIT: I forgot to give a time line: My plan is to

  1. give other developers 10 days to comment (deadline 17 October 2025).
  2. add deprecations for chosen breaking changes to v4.16.0 the week after (24 Oct)
  3. get to a stable v5.0.0 release in ~1 month (7 Nov)
  4. (try to) keep the v4.X support branch fully supported until 31 Nov, then only critical bug fixes. Bug fix support for v4.X will only be dropped when we start pushing for v6.0.0.
1 Like
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Thanks Marnik! Would it be possible to consider also Keep restarting (even more than 5 times) if just out of walltime · Issue #559 · aiidateam/aiida-quantumespresso · GitHub for 5.0? It requires a bit of discussion but I think it’s important, we’ve been hitting this issue many times. Also @mikibonacci can comment on his experience (as well as the monitor scripts he’s been working on - if we decide to keep them in the main branch, now it could be a good moment to merge them?

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Thanks Gio! I’ve already removed several other things from v5.0.0 because I want to limit the scope and avoid having to maintain two branches for too long. Besides, are these breaking changes? I suppose it depends on how we implement #559 (which won’t be that trivial to be honest).

@giovannipizzi @mikibonacci let’s discuss on the issues. But I would try to avoid quickly pushing things into v5.0.0.