All pull requests

Pull requests

• Naming, namespace and version conventions for the OpenMM interface

  #989·jhenin opened Oct 29, 2026Member·

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• test: fix the atom mapping of XYZ frames in the stub interfaces

  #985·HanatoK opened Oct 22, 2026Member·

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  11

• Add ColvarsCollectiveVariable for use in CustomCVForce

  #981·craabreu opened Oct 20, 2026·

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  5

• OpenMM proxy

  #979·jhenin opened Oct 17, 2026Member·

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  12

• build: Stop tracking Lepton build files for GROMACS

  GROMACSmaintenance
  #968·giacomofiorin opened Oct 12, 2026Member·2/2·

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• [RFC] Refactor atom groups read data

  #953·HanatoK opened Aug 13, 2026Member·

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  2

  

• Implementation of TABF

  #949·fhh2626 opened Jul 29, 2026Contributor·

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  17

• refactor: completely remove static colvardeps

  #925·HanatoK opened Mar 27, 2026Member·

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  1

• WIP: Integrate support for GlobalMaster and CUDAGlobalMaster

  NAMD
  #914·giacomofiorin opened Feb 6, 2026Member·2/2·

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  4

• ABF using kernelized gradient grid

  #905·jhenin opened Jan 12, 2026Member·

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• Extended dynamics for harmonic restraints

  #900·fhh2626 opened Dec 14, 2025Contributor·

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• Support self-hosted GitHub runners

  testing
  #882·giacomofiorin opened Nov 13, 2025Member·

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• Fixes suggested by clang-tidy

  #867·jhenin opened Oct 13, 2025Member·

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  1

• Add clang-tidy CI workflow

  testing
  #859·giacomofiorin opened Sep 9, 2025Member·

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  8

• Support dynamic communication of atom buffers

  #789·giacomofiorin opened Apr 15, 2025Member·

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  56

• Bias-exchange metadynamics implementation

  NAMDscript_API
  #734·giacomofiorin opened Oct 18, 2024Member·

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• [RFC] Work towards reusable CVCs

  #700·HanatoK opened Jun 29, 2024Member·1 task done·

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  39

• Create abf::setup_output() for consistency

  #687·jhenin opened Apr 12, 2024Member·

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  1

• Allow reusing computation and data between CVC objects

  optimization
  #644·giacomofiorin opened Dec 19, 2023Member·

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  35

• Enable CTest on Windows builds

  #533·giacomofiorin opened May 3, 2023Member·

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• Implement reflecting boundary conditions for metadynamics bias

  #525·fabsugar opened Apr 17, 2023Contributor·

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  33