Commits · 73c70fcc5dda0561eebb553d236c76d59cd7252f · tsoc / openmm

".github/vscode:/vscode.git/clone" did not exist on "9335b8e274c9c63cbe77faaa23d289f7d12a4cf5"

30 Sep, 2019 2 commits
- Merge pull request #2412 from jchodera/update-version · 73c70fcc
  peastman authored Sep 30, 2019
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Update version number to 7.5.0
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  73c70fcc
- Update version number to 7.5.0 · 59ab5ad5
  John Chodera authored Sep 30, 2019
  
  59ab5ad5
23 Sep, 2019 2 commits
- Merge pull request #2397 from peastman/gbn2 · a9ea2b9b
  peastman authored Sep 23, 2019
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Use correct parameters for nucleic acids with GBn2
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  a9ea2b9b
- Merge pull request #2400 from peastman/random · d51d6011
  peastman authored Sep 23, 2019
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Barostats use checkpointed random number generator
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  d51d6011
20 Sep, 2019 1 commit
- Barostats use checkpointed random number generator · d9c27051
  peastman authored Sep 20, 2019
  
  d9c27051
19 Sep, 2019 1 commit
- Use correct parameters for nucleic acids with GBn2 · 12fa5430
  peastman authored Sep 19, 2019
  
  12fa5430
16 Sep, 2019 1 commit
- Merge pull request #2381 from peastman/nbxmod · e2629476
  peastman authored Sep 16, 2019
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Support all values of NBXMod in CHARMM parameter files
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  e2629476
12 Sep, 2019 6 commits
- Merge pull request #2387 from peastman/cleanup · 7f87c446
  peastman authored Sep 12, 2019
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Minor code cleanup to reference platform
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  7f87c446
- Merge pull request #2388 from peastman/vdw · ba9f33c7
  peastman authored Sep 11, 2019
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Fixed compilation error introduced by #2378
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  ba9f33c7
- Merge branch 'master' into cleanup · 6e306f2c
  peastman authored Sep 11, 2019
  
  6e306f2c
- Added tolerance to another test case · 9bbd4bc6
  Peter Eastman authored Sep 11, 2019
  
  9bbd4bc6
- Added tolerance to a test case · f62a8560
  Peter Eastman authored Sep 11, 2019
  
  f62a8560
- Fixed compilation error introduced by #2378 · 0885a51a
  Peter Eastman authored Sep 11, 2019
  
  0885a51a
11 Sep, 2019 3 commits
- Minor code cleanup to reference platform · eec14ddb
  peastman authored Sep 11, 2019
  
  eec14ddb
- Merge pull request #2378 from leucinw/master · ed569c1d
  peastman authored Sep 10, 2019
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Added the W-H combining rule for AMOEBA+ VdW
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  ed569c1d
- bug fix TestVdw · 31786496
  Chengwen Liu authored Sep 10, 2019
  
  31786496
10 Sep, 2019 8 commits
- Merge pull request #2384 from peastman/maxstep · c2cb6421
  peastman authored Sep 10, 2019
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Added max step size option to variable step size integrators
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  c2cb6421
- bug fix TestReferenceVdwForce · 5dd5e142
  Chengwen Liu authored Sep 10, 2019
  
  5dd5e142
- Updated TestReferenceAmoebaVdwForce.cpp · c701af73
  Chengwen Liu authored Sep 10, 2019
  
  c701af73
- Fixed incorrect method signature · e3f35378
  peastman authored Sep 10, 2019
  
  e3f35378
- Added max step size option to variable step size integrators · 0620a02f
  peastman authored Sep 10, 2019
  
  0620a02f
- fix the combinedEpsilon error · 2e970e9f
  Chengwen Liu authored Sep 10, 2019
  
  2e970e9f
- Merge branch 'master' into master · 8c825676
  Chengwen Liu authored Sep 10, 2019
  
  8c825676
- Merge pull request #2377 from mjschnie/master · 68424035
  peastman authored Sep 10, 2019
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Add Softcore support to AmoebaVdwForce.
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  68424035
05 Sep, 2019 4 commits
- Workaround for limitations of NamedTemporaryFile on Windows · fb3f0677
  peastman authored Sep 05, 2019
  
  fb3f0677
- Support all values of NBXMod in CHARMM parameter files · 0a214970
  peastman authored Sep 05, 2019
  
  0a214970
- Merge pull request #2277 from swails/feature/cuda-docker · 5bc1013f
  peastman authored Sep 05, 2019
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Enable docker for GPU builds
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  5bc1013f
- Use a CPU-only docker image for the CPU stages · 808441b7
  Jason Swails authored Sep 04, 2019
  
  808441b7
04 Sep, 2019 2 commits
- Add back Python tests in CPU test cases · f88ec88e
  Jason Swails authored Sep 04, 2019
  
  f88ec88e
- Oops -- make sure we also test OpenCL and CPU/Reference platforms · 21e0ab7d
  Jason Swails authored Sep 04, 2019
  
  21e0ab7d
30 Aug, 2019 2 commits
- Execute directly · b8a42c41
  Jason Swails authored Aug 30, 2019
  
  b8a42c41
- Tweak the build pipeline and scripts · a2ab823f
  Jason Swails authored Aug 30, 2019
  
  a2ab823f
29 Aug, 2019 2 commits
- Do not hog an executor when it's not necessary · d0ff650a
  Jason Swails authored Aug 29, 2019
  
  d0ff650a
- Update docker configurations · ca3b526c
  Jason Swails authored Aug 29, 2019
  
  ca3b526c
27 Aug, 2019 1 commit
- Merge branch 'master' into feature/cuda-docker · c82a8dca
  Jason Swails authored Aug 27, 2019
  
  c82a8dca
23 Aug, 2019 2 commits
- Added 2 args for EpsilonRule · f0e042fa
  Chengwen Liu authored Aug 23, 2019
  
  f0e042fa
- Added 2 args for EpsilonRule · ebde14b7
  Chengwen Liu authored Aug 23, 2019
  
  ebde14b7
22 Aug, 2019 3 commits
- Added W-H combining rule · 7a791b94
  Chengwen Liu authored Aug 22, 2019
  
  7a791b94
- Improve the performance of sending the AmoebaVdwLambda to Cuda using pinned... · 926e7b9a
  Michael Schnieders authored Aug 22, 2019
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Improve the performance of sending the AmoebaVdwLambda to Cuda using pinned host memory; Updated the AmoebaVdwForceProxy to version 3, and added backward compatibility to version 2; updated TestAPIUnits.py to handle the per particle lambda flag
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  926e7b9a
- Added the W-H combining rule for AMOEBA+ VdW · 1db6e419
  Chengwen Liu authored Aug 22, 2019
  
  1db6e419