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Raised meaningful error for short peptide stretch

Open spyke7 opened this issue 1 month ago • 10 comments

Fixes #5046

Changes made in this Pull Request:

  • Added a block for raising value error inside init in dssp.py
  • Checked the length of ag.residues, and just raised a simple value error message showing the minimum required residues

PR Checklist

  • [x] Issue raised/referenced?
  • [x] Tests updated/added?
  • [x] Documentation updated/added?
  • [x] package/CHANGELOG file updated?
  • [x] Is your name in package/AUTHORS? (If it is not, add it!)

Developers Certificate of Origin

I certify that I can submit this code contribution as described in the Developer Certificate of Origin, under the MDAnalysis LICENSE.


📚 Documentation preview 📚: https://mdanalysis--5163.org.readthedocs.build/en/5163/

spyke7 avatar Nov 30 '25 13:11 spyke7

@orbeckst @marinegor please check this, and do I need to add extra tests for this? and also codecov is failing, so I think it would be better if I add tests right?

and please tell me what to write in CHANGELOG, cause I'm confused about the format.... :-)

spyke7 avatar Nov 30 '25 13:11 spyke7

Codecov Report

:white_check_mark: All modified and coverable lines are covered by tests. :white_check_mark: Project coverage is 92.72%. Comparing base (bbcef1b) to head (dc24b83).

Additional details and impacted files
@@           Coverage Diff            @@
##           develop    #5163   +/-   ##
========================================
  Coverage    92.72%   92.72%           
========================================
  Files          180      180           
  Lines        22472    22474    +2     
  Branches      3188     3189    +1     
========================================
+ Hits         20837    20839    +2     
  Misses        1177     1177           
  Partials       458      458           

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codecov[bot] avatar Nov 30 '25 14:11 codecov[bot]

and please tell me what to write in CHANGELOG, cause I'm confused about the format.... :-)

Please look at the instructions in the changelog (https://github.com/MDAnalysis/mdanalysis/blob/bbcef1bcfaf81f754fa84f9c49a7c16f98d67617/package/CHANGELOG#L6-L13), and try to add something. If something about the changelog is unclear, then ask us specifically about (edit: what is unclear).

IAlibay avatar Nov 30 '25 16:11 IAlibay

If something about the changelog is unclear, then ask us specifically about the.

ok

spyke7 avatar Nov 30 '25 17:11 spyke7

@IAlibay hi! Please check it, and do I need to update any other things related to docs?

spyke7 avatar Dec 02 '25 08:12 spyke7

Hi @marinegor @IAlibay if you are not busy, can you tell me any updates on this?

spyke7 avatar Dec 04 '25 14:12 spyke7

@spyke7 - I appreciate the ping. I won't get to this until the weekend at the very least. As per all core developers, we tend to not have time during the week days due to life priorities.

IAlibay avatar Dec 04 '25 14:12 IAlibay

@spyke7 - I appreciate the ping. I won't get to this until the weekend at the very least. As per all core developers, we tend to not have time during the week days due to life priorities.

Sure. No problem with that.

spyke7 avatar Dec 04 '25 14:12 spyke7

@IAlibay I tentatively assigned you here, given that you've been reviewing already. If you don't have the bandwidth please unassign yourself.

orbeckst avatar Dec 12 '25 20:12 orbeckst

Hi @IAlibay Any other changes or updates required?!

spyke7 avatar Dec 13 '25 20:12 spyke7