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Commits on Jan 26, 2024

• Additional test case (openmm#4408)

  Show description for 162b7c3
  egallicc

  authored
  162b7c3

Commits on Jan 24, 2024

• Revert openmm#3521; see openmm#4405 (openmm#4410)

  drroe

  authored
  6da9815

Commits on Jan 22, 2024

• Fix unqualified std::move instances (openmm#4402)

  Show description for ed710a0
  jhenin

  authored
  ed710a0

Commits on Jan 18, 2024

• Improved accuracy in double precision mode (openmm#4392)

  peastman

  authored
  a7d0e18

Commits on Jan 8, 2024

• Update CONTRIBUTING.md (openmm#4382)

  Show description for 71b2a93
  DaneJacobson

  authored
  71b2a93

Commits on Jan 3, 2024

• Fixes formatting issue for "sub" tag conversion in Python API documentation (openmm#4375)

  Show description for 743c4c8
  cabb99

  authored
  743c4c8

Commits on Dec 20, 2023

• Fixed errors in OpenCL on CPU (openmm#4358)

  peastman

  authored
  abadc82

• Fixed error in barostat (openmm#4364)

  peastman

  authored
  e854f8f

Commits on Dec 17, 2023

• setVelocitiesToTemperature() works with massless Drude particles (openmm#4356)

  peastman

  authored
  0e9ef3f

Commits on Dec 15, 2023

• Faster algorithm for DrudeSCFIntegrator (openmm#4354)

  Show description for d80ddda
  peastman

  authored
  d80ddda

Commits on Dec 14, 2023

• Fixed bug in large blocks optimization with triclinic boxes (openmm#4351)

  peastman

  authored
  4c10732

Commits on Dec 12, 2023

• Use portable SIMD vectors as a backup (openmm#4328)

  Show description for 4717c84
  peastman

  authored
  4717c84

• Merged more code into common platform (openmm#4346)

  Show description for 5739788
  peastman

  authored
  5739788

Commits on Dec 11, 2023

• Improved sorting of blocks when building neighbor list (openmm#4343)

  Show description for 796ffaa
  peastman

  authored
  796ffaa

Commits on Dec 5, 2023

• Added CustomCentroidBondForce.addTabulatedFunction to STEAL_OWNERSHIP table in Python wrapper configuration script (openmm#4340)

  Show description for 3bff14a
  epretti

  authored
  3bff14a

Commits on Nov 30, 2023

• Enable SSE code for LBFGS (openmm#4327)

  Show description for ff3432f
  peastman

  authored
  ff3432f

• Optimizations to reporters (openmm#4330)

  Show description for f6e6b6e
  peastman

  authored
  f6e6b6e

Commits on Nov 28, 2023

• Preserve bond type and order in all Modeller operations (openmm#4323)

  Show description for 127a373
  nicoladmSB

  authored
  127a373

Commits on Nov 16, 2023

• Fixes to Python API for ATMForce (openmm#4319)

  peastman

  authored
  43f571d

• Serialization proxy for ATMForce did not record the particles (openmm#4317)

  peastman

  authored
  2ab3b77

Commits on Nov 2, 2023

• Fixed some incorrect comments (openmm#4294)

  Show description for 31abb2f
  peastman

  authored
  31abb2f

• addExtraParticles() handles LocalCoordinatesSites with more than three particles (openmm#4293)

  peastman

  authored
  8c87b26

Commits on Nov 1, 2023

• Clarified documentation on virtual sites (openmm#4292)

  peastman

  authored
  726544f

• Fixed list of solvent types in manual (openmm#4291)

  peastman

  authored
  ac1748a

• Fixed errors in generating Python docstrings (openmm#4290)

  peastman

  authored
  47496e3

Commits on Oct 31, 2023

• Fix CI deprecation warnings (openmm#4282)

  Show description for e8282ad
  bdenhollander

  authored
  e8282ad

• Remove OpenCL cl_khr_fp64 pragma no longer required in OpenCL 1.2 (openmm#4289)

  Show description for 335820c
  bdenhollander

  authored
  335820c

Commits on Oct 26, 2023

• Removed use of obsolete method iteritems() (openmm#4285)

  peastman

  authored
  76520ce

Commits on Oct 24, 2023

• Enable flush after enqueueReadBuffer on Windows (openmm#3973)

  Show description for 25f502d
  

  bdenhollander

  and

  philipturner

  authored
  25f502d

• Fixed test failure (openmm#4281)

  peastman

  authored
  9219926

Commits on Oct 23, 2023

• Fixed issues in applying patches (openmm#4279)

  peastman

  authored
  32a5f30

Commits on Oct 17, 2023

• fix time unit for XTCFile (openmm#4271)

  z-gong

  authored
  10c909d

Commits on Oct 16, 2023

• WIP - looking for a way to optimise performance of creating contexts by removing temporary arrays (and their associated mallocs/frees) (openmm#4261)

  Show description for 03ed8ff
  chryswoods

  authored
  03ed8ff

Commits on Oct 14, 2023

• Fix exclusion tiles sorting on AMD GCN/CDNA (64 threads per wave) (openmm#4268)

  Show description for 0363c38
  ex-rzr

  authored
  0363c38

• Make TestCudaATMForce an actual test by renaming to .cpp (openmm#4267)

  ex-rzr

  authored
  0226476

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