All pull requests

Pull requests

• Parse hybrid-36 all-digit residue fields as decimal

  #2281·shaneraphel opened Sep 19, 2026·

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  1

• spawn-safe and order-safe parallel insty and watfinder fixes

  #2277·jamesmkrieger opened Sep 10, 2026Contributor·

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  1

• ANMD and ClustENM fixes and test fixes

  #2269·jamesmkrieger opened Aug 12, 2026Contributor·

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  1

• Add calcSignatureCavities/calcSignatureChannels for ensemble signatur…

  #2268·stoneandbone opened Aug 11, 2026Contributor·

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  18

• speed up getMasses by looking up each distinct element once

  #2265·steps-re opened Aug 7, 2026·

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• fix three bugs in dynamics/analysis.py (dropped hinges, IndexError, wrong collectivity norm)

  #2262·steps-re opened Jul 30, 2026·

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  8

• Jamesk add LRA app again with fixed tests

  #2227·jamesmkrieger opened Feb 19, 2026Contributor·

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  2

• Working readthedocs

  #2222·sahags opened Feb 13, 2026Collaborator·

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  4

• Add torch option for linalg for NMA and transform

  #2208·jamesmkrieger opened Jan 22, 2026Contributor·

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  1

• Fix AttributeError in calcHydrophobic from nested select() call

  Issue fix
  #2197·AnthonyBogetti with CopilotAI opened Dec 15, 2025·

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  1

  

• Write mmcif header

  Issue fix
  #2137·jamesmkrieger opened Jun 10, 2025Contributor·

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  7

  

• Fix parseMMCIF and fetchPDB to get CIF files

  Issue fix
  #2126·jamesmkrieger opened May 8, 2025Contributor·

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  4

  

• various fixes for handling ensembles with selections as ref

  Future
  #1807·jamesmkrieger opened Dec 18, 2023Contributor·

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  3

  

• WIP: Motif search

  Future
  #1549·mkonstanty opened May 13, 2022·

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  16

  

• deprecation prep

  Future
  #1399·jamesmkrieger opened Aug 1, 2021Contributor·

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  7

  

• added trajectory wrap method

  Future
  #1344·jamesmkrieger opened Mar 11, 2021Contributor·

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  31

• New Hybrid Modules

  Future
  #1309·jamesmkrieger opened Feb 16, 2021Contributor·

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  6

  

• charmm-gui interface

  Future
  #1226·jamesmkrieger opened Dec 22, 2020Contributor·

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  1

• Chain alignment fixes

  Future
  #1220·jamesmkrieger opened Dec 21, 2020Contributor·

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  5

• bug fix on color handling for showProjection

  Future
  #1070·jamesmkrieger opened Jun 10, 2020Contributor·

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  29