All pull requests

Pull requests

• Convert typing to PEP604

  #5531·BradyAJohnston opened Oct 28, 2026Member·4 of 7 tasks·

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• Qcp collinear fallback

  #5525·sici17 opened Oct 25, 2026Contributor·6 of 7 tasks·

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• Fix streamlines multi-frame displacement averaging

  #5524·dhrubchatterjee16-lang opened Oct 25, 2026·7 tasks done·

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• MAINT: security update for cibuildwheel (eMudhra incident)

  maintainability
  #5523·tylerjereddy opened Oct 24, 2026Member·7 tasks·

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• Fix: normalize InterRDF(norm='density') by nA reference atoms (#5519)

  #5522·sumitsaraswat362 opened Oct 24, 2026Contributor·6 of 7 tasks·

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• Fix eigenvector indexing and default cutoff in diffusionmap

  #5521·RitikaSen27 opened Oct 24, 2026·

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• Update key dependencies for SPEC0

  #5520·IAlibay opened Oct 23, 2026Member·3 of 7 tasks·

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• Add option to evaluate only reference contact pairs

  #5515·carlosvega opened Oct 22, 2026·7 tasks done·

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• ENH: Add 'chain' as alias for 'chainID' in selections

  #5514·BradyAJohnston opened Oct 22, 2026Member·7 tasks done·

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• fix(core): add data type validation when setting topology attributes …

  #5513·dhrubchatterjee16-lang opened Oct 21, 2026·7 tasks done·

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• Fix #5508: DSSP incorrectly re-using box dimensions from initial frame

  #5509·BradyAJohnston opened Oct 20, 2026Member·3/3·7 tasks done·

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  · 2.12
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• Fix #5505: Incorrect masking of hydrogen bond donors in DSSP

  #5506·BradyAJohnston opened Oct 20, 2026Member·2/3·7 tasks done·

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  · 2.12
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• ENH: Speedup the DSSP constructor

  #5504·BradyAJohnston opened Oct 20, 2026Member·1/3·7 tasks done·

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  · 2.12
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• perf(coordinates): optimize trajectory boolean indexing using flatnonzero (#1982)

  #5500·dhrubchatterjee16-lang opened Oct 20, 2026·7 tasks done·

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• Fix #3500: preserve input floating-point precision in check_box and t…

  #5499·dhrubchatterjee16-lang opened Oct 19, 2026·7 tasks done·

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• ENH: Performance improvements in topology readers and writers

  AI-assistedperformance
  #5491·BradyAJohnston opened Oct 13, 2026Member·5/5·4 of 7 tasks·

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• ENH: Performance improvements for ITP topology parser

  AI-assistedperformance
  #5490·BradyAJohnston opened Oct 13, 2026Member·4/5·4 of 7 tasks·

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• ENH: Performance improvements for HBA and GNM analysis modules

  AI-assistedperformance
  #5489·BradyAJohnston opened Oct 13, 2026Member·3/5·4 of 7 tasks·

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• ENH: Performance improvements for different guessers

  AI-assistedperformance
  #5487·BradyAJohnston opened Oct 13, 2026Member·2/5·5 of 7 tasks·

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• ENH: Improved performance for core selections and bonds

  AI-assistedperformance
  #5486·BradyAJohnston opened Oct 13, 2026Member·1/5·4 of 7 tasks·

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• ENH: Add format=pdb_gemmi for reading PDB files

  #5485·BradyAJohnston opened Oct 13, 2026Member·7 tasks done·

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• CI, MAINT: start testing with 3.15.0rc2

  Continuous Integrationmaintainability
  #5477·tylerjereddy opened Sep 25, 2026Member·7 tasks·

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• Add dtype kwarg to check_box to preserve input precision

  AI-assistedmore information needed
  #5471·Phantom8420 opened Sep 16, 2026·7 tasks done·

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• MAINT: Unpin Cython version constraint for Cython >= 3.1.0 (#5057)

  #5468·AkshitBoora opened Sep 7, 2026Contributor·7 tasks done·

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• ENH: add subselection keyword argument to AlignTraj (Issue #5380)

  AI-assisted
  #5464·AkshitBoora opened Aug 20, 2026Contributor·5 of 7 tasks·

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