Update to qe-tools 2.0.0rc1.

[greschd]

Updating the qe-tools dependency to the release candidate version 2.0.0rc1.

Significant changes:

• The constants defined previously in qe_tools.constants are now a SimpleNamespace, importable as qe_tools.CONSTANTS.
• The PwInputFile no longer accepts file handles or file names as input, just a single string containing the file contents. This is propagated through to the aiida-quantumespresso InputFile classes.
  @sphuber is it ok to change this also here, or should we add an __init__ to pwinputparse.PwInputFile that implements the current behavior?

[greschd]

@sphuber when you have time, could you take a look at this? If you'd prefer a fully released version of qe-tools, I can do that also. Mainly, I'm waiting with that to see if there's any feedback / changes needed to qe-tools from this PR - it's a chicken-egg problem 😄.

[sphuber]

Hey @greschd sorry for the delay. I think it would be better to wait for 2.0.0. If there really turns out to be a problem, it is easier to just release a patch version. We will just specify qe-tools~=2.0 such that it will automatically get installed. Experience with relying on release candidates is not the best.

[greschd]

Would ~=2.0rc1 also work? If we just specify ~=2.0, the release candidate isn't considered as a valid match.

As far as releasing qe-tools==2.0.0, I don't think there is too much left to do. There's the constants issue aiidateam/qe-tools#25, and then it would be nice to add a bit of documentation (but that's not necessarily blocking).

What do think about the interface changes in qe-tools, from the perspective of aiida-quantumespresso?

[sphuber]

@greschd what is the status of qe-tools? Is 2.0.0 already out? I was thinking of making the 3.2.0 release for aiida-quantumespresso, such that we can drop Python 3.5 for the next one. Just looking at what PRs we still want to include

[greschd]

Well, this is a bit of a chicken-egg problem: I'd want to get feedback on this PR before releasing 2.0.0 at least. In principle there are then still some issues labeled 2.0.0, but I'm not sure if any of them are really blocking.

I'm not sure if the "inconsistencies in physical constants" issue would still need fixing before release. The interface is now adapted so that we can handle multiple QE versions, so we could also fix the inconsistency itself later.

[greschd]

It would definitely be nice if we could get this PR and #503 (blocked only by this one) in though - if nothing else, so I can cross them off my mental to-do list 😄

[sphuber]

Right, if you can update the branch and resolve the conflict I will merge this. Let's get this show on the road

[greschd]

Ready to rock 🤘

[sphuber]

Rock on