Fix eigenvalues parser for CP2K v9

[mbercx]

Fix/simplify the eigenvalue parsing for CP2K v9. The main change is the following:

re.search(r'eached convergence', line):

since Reached is not capitalized anymore in CP2K v9. Other changes are related to formatting and putting an upper limit on markupsafe<2.1 since the latest release broke the docs build.

[mpougin]

thanks a lot for your input @mbercx. By coincidence, I am currently running cp2k-9 calculations with aiida, so I will test your suggested changes 👍

[mbercx]

thanks a lot for your input @mbercx. By coincidence, I am currently running cp2k-9 calculations with aiida, so I will test your suggested changes 👍

What a wonderful coincidence! I will eagerly await your feedback, then! ^^

[mpougin]

hello @mbercx, I am sure you will be delighted to hear that I couldn't have done it better myself, your changes passed my critical testing. It is working fine now for CP2K-8.1 and CP2K-9. @yakutovicha could you please merge the branch?

[codecov-commenter]

Codecov Report

Merging #98 (14819c9) into develop (0999cce) will increase coverage by 0.09%. The diff coverage is 27.02%.

@@             Coverage Diff             @@
##           develop      #98      +/-   ##
===========================================
+ Coverage    70.61%   70.71%   +0.09%     
===========================================
  Files           34       34              
  Lines         2808     2800       -8     
===========================================
- Hits          1983     1980       -3     
+ Misses         825      820       -5     

Impacted Files	Coverage Δ
aiida_lsmo/workchains/isotherm_accurate.py	18.62% <3.57%> (+0.07%)	:arrow_up:
aiida_lsmo/parsers/parser_functions.py	84.10% <100.00%> (+1.42%)	:arrow_up:

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[yakutovicha]

hey, looks like the pre-commit check is not happy. @mbercx can you please fix that?

[mbercx]

@mbercx can you please fix that?

Eh, sure. Just have to figure out where I actually cloned the package again. 😓

[mbercx]

@yakutovicha seems I need you to cut a release for aiida-cp2k to fix this, since the addition of the third input argument for _parse_bands was added after the 1.3.0 release:

https://github.com/aiidateam/aiida-cp2k/commit/61d4927c9074524a97da207230fcddd053597eec

Once it's out I'll update the dependencies here and the pre-commit should be fixed.

@mpougin are you running the develop version of aiida-cp2k? Else I'd say _parse_bands should raise an error. Or you're not running calculations that call that parser, of course. :)

[mpougin]

thank you again @mbercx for your contribution here. Yes, you're right, I am running the develop version but not using _parse_bands at the moment ;)

[yakutovicha]

I will make the cp2k release today. Well, I will try my best.

[mbercx]

[yakutovicha]

sorry Marnik.

[yakutovicha]

I am in the progress of making a release: https://github.com/aiidateam/aiida-cp2k/pull/150. Tests failed ( ¯\_(ツ)_/¯), so tomorrow I am going to fix them and then I release the plugin.

[mpougin]

thanks @yakutovicha :)

[yakutovicha]

released: 1.4.0

[mbercx]

Thanks @yakutovicha! To reciprocate I've also prepared a release for aiida-quantumespresso, but our automatic deployment on PyPI seems to be failing, sadly. We'll try to fix it asap!

[mbercx]

They passed! Praise be! 🥳

[yakutovicha]

As requested earlier, I am merging the branch :)

[mbercx]

But... I updated the OP with a nice commit message 😭

[yakutovicha]

But... I updated the OP with a nice commit message 😭

sorry, man

[mbercx]

sorry, man

Haha, no biggie 😉