All pull requests

Pull requests

• Fix: Preserve current page when switching documentation versions (#4629)

  #5473·AkshitBoora opened Sep 22, 2026·

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• Add dtype kwarg to check_box to preserve input precision

  AI-assistedclose?more information needed
  #5471·Phantom8420 opened Sep 16, 2026·

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

  #5468·AkshitBoora opened Sep 7, 2026·

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• ENH: support reading box vectors from TPR files

  #5466·AkshitBoora opened Sep 2, 2026·

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

  AI-assisted
  #5464·AkshitBoora opened Aug 20, 2026·

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• Release netCDF memory-map pages after each frame

  AI-assisted
  #5463·erikfransson opened Aug 16, 2026·

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• Fix PersistenceLength normalization for sliced run (Issue #5453)

  AI-assisted
  #5459·srikarjy opened Aug 15, 2026·

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• Implementation of from_alphafold

  fetcherGSoC
  #5457·jauy123 opened Aug 12, 2026·

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• Implementation of from_DOI()

  fetcherGSoC
  #5454·jauy123 opened Aug 9, 2026·

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• Port test_pqr.py to BaseReaderTest/BaseWriterTest

  AI-assisted
  #5449·virvihuta opened Jul 29, 2026·

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• Enable Pylint check for LF line endings

  AI-assisted
  #5445·Urvity03 opened Jul 22, 2026·

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• StaticFetcher() Implementation + from_pdb() refactor

  fetcherGSoC
  #5436·jauy123 opened Jul 14, 2026·

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• WIP, ENH: demo for array API support

  array typesComponent-Analysis
  #5426·tylerjereddy opened Jul 12, 2026·

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• Fix guess_TopologyAttrs for empty Elements and Atomtypes

  #5416·AnimeshPriyanshu opened Jul 2, 2026·

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• Fix #3743: Modernize deprecated test assertions in hydrogen bond tests

  AI-assistedtesting
  #5400·ShivansGupta25 opened Jun 17, 2026·

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• Updates to wheel deployment workflow

  #5386·IAlibay opened May 25, 2026·

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• [WIP] Fix Cron CI

  #5383·IAlibay opened May 25, 2026·

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• FIX: Mismatch in groupselections for RMSD between target and reference

  #5379·DhanushkaWeerakoon opened May 7, 2026·

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• standardize logging.getLogger() to use __name__ (Issue #5369)

  AI-assistedclose?
  #5376·Jatin-Khiyani opened May 5, 2026·

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• Refactoring the logging module

  #5367·jauy123 opened Apr 23, 2026·

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• Performance: significant speedup and memory usage improvement for PCA().run()

  AI-assistedComponent-Analysisperformance
  #5352·jberg5 opened Mar 29, 2026·

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• Fix XTCReader and TRRReader frame navigation when sub is set

  #5308·xovishnukosuri opened Mar 14, 2026·

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• Add test for DMSReader convert_pos_from_native with non-zero unit cell

  #5307·xovishnukosuri opened Mar 14, 2026·

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• tests: add test for DumpReader ValueError when convention not in timestep

  #5306·xovishnukosuri opened Mar 14, 2026·

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• DOC: fix doctests in pca.py for newer NumPy output format

  #5301·Kd1880 opened Mar 11, 2026·

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