Commits · ae07d52527044197ef2a0a18d67b5e6ecda60881 · tsoc / openmm

21 Feb, 2020 1 commit
- NonbondedForce can optionally apply periodic boundary conditions to exceptions · ae07d525
  peastman authored Feb 21, 2020
  
  ae07d525
20 Feb, 2020 1 commit
- Merge pull request #2563 from peastman/chains · 40c04f74
  peastman authored Feb 19, 2020
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Add chain break when either auth_asym_id or label_asym_id changes
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  40c04f74
18 Feb, 2020 1 commit
- Add chain break when either auth_asym_id or label_asym_id changes · c8bc7593
  peastman authored Feb 18, 2020
  
  c8bc7593
08 Feb, 2020 1 commit
- Merge pull request #2553 from peastman/index · 484e6b99
  peastman authored Feb 07, 2020
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Fixed incorrect indexing in kernel
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  484e6b99
07 Feb, 2020 1 commit
- Base defines on CUDA version instead of compute capability · c3895fc5
  peastman authored Feb 07, 2020
  
  c3895fc5
06 Feb, 2020 4 commits
- Merge pull request #2557 from peastman/names · f37bdaa2
  peastman authored Feb 06, 2020
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Replace nonstandard atom and residue names when loading PSF files
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  f37bdaa2
- Replace nonstandard atom and residue names when loading PSF files · a52c30a5
  peastman authored Feb 06, 2020
  
  a52c30a5
- Merge pull request #2556 from peastman/switch · fc7382ad
  peastman authored Feb 06, 2020
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Implemented switchDistance option for GromacsTopFile
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  fc7382ad
- Implemented switchDistance option for GromacsTopFile · 683963b2
  peastman authored Feb 06, 2020
  
  683963b2
05 Feb, 2020 1 commit
- Merge pull request #2554 from peastman/constraint · b994ed24
  peastman authored Feb 05, 2020
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Fixed inconsistency between plaforms in constraints with CustomIntegrator
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  b994ed24
04 Feb, 2020 2 commits
- Fixed inconsistency between plaforms in constraints with CustomIntegrator · 1d88314e
  Peter Eastman authored Feb 04, 2020
  
  1d88314e
- Fixed incorrect indexing in kernel · d527f999
  peastman authored Feb 04, 2020
  
  d527f999
30 Jan, 2020 2 commits
- Merge pull request #2542 from peastman/cldevice · ff555815
  peastman authored Jan 30, 2020
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Catch exception when an OpenCL platform has no devices
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  ff555815
- OpenCLDeviceQuery handles platforms with no devices · 06a2c7c8
  peastman authored Jan 30, 2020
  
  06a2c7c8
29 Jan, 2020 1 commit
- Merge pull request #2544 from peastman/periodic · b7a4960f
  peastman authored Jan 28, 2020
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Fixed error on CPU platform when forces disagree about whether the system is periodic
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  b7a4960f
28 Jan, 2020 3 commits
- Fixed error on CPU platform when forces disagree about whether the system is periodic · b456b980
  peastman authored Jan 28, 2020
  
  b456b980
- Catch exception when an OpenCL platform has no devices · 260627de
  peastman authored Jan 28, 2020
  
  260627de
- Merge pull request #2534 from andysim/azurewin · 45f8c022
  peastman authored Jan 28, 2020
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Windows tests on Azure
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  45f8c022
24 Jan, 2020 1 commit
- Parallelize pytests · 8517401d
  Andy Simmonett authored Jan 23, 2020
  
  8517401d
23 Jan, 2020 4 commits
- Add cython dependency to Azure · d814f0b3
  Andy Simmonett authored Jan 23, 2020
  
  d814f0b3
- Adjust PYTHONPATH again · 15bc0fd6
  Andy Simmonett authored Jan 23, 2020
  
  15bc0fd6
- Echo PYTHONPATH for debugging Azure · 2994bc09
  Andy Simmonett authored Jan 23, 2020
  
  2994bc09
- Add Azure YML for Windows tests · b508b128
  Andy Simmonett authored Jan 23, 2020
  
  b508b128
20 Jan, 2020 1 commit
- Merge pull request #2531 from peastman/params · d1e0ed2d
  peastman authored Jan 20, 2020
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Updated simulation parameters in documentation and examples
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  d1e0ed2d
17 Jan, 2020 4 commits
- Updated simulation parameters in documentation and examples · ad35dab4
  peastman authored Jan 17, 2020
  
  ad35dab4
- Merge pull request #2529 from peastman/rigidwater · d45aa017
  peastman authored Jan 17, 2020
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Improved behavior of rigidWater option
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  d45aa017
- Marked iAMOEBA water as flexible · f7d03d7b
  peastman authored Jan 16, 2020
  
  f7d03d7b
- Improved behavior of rigidWater option · 57d85036
  peastman authored Jan 16, 2020
  
  57d85036
16 Jan, 2020 2 commits
- Merge pull request #2528 from peastman/docs · 2fed304b
  peastman authored Jan 16, 2020
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Updates to documentation
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  2fed304b
- Updates to documentation · 29a9edb9
  peastman authored Jan 16, 2020
  
  29a9edb9
15 Jan, 2020 2 commits
- Merge pull request #2524 from peastman/forcesvalid · 10977800
  peastman authored Jan 15, 2020
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Fixed error in BAOAB on CUDA and OpenCL
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  10977800
- Fixed error in BAOAB on CUDA and OpenCL · 025ec2f8
  Peter Eastman authored Jan 14, 2020
  
  025ec2f8
14 Jan, 2020 4 commits
- Merge pull request #2523 from jaimergp/testInstallation-error-code · fd263401
  peastman authored Jan 14, 2020
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testInstallation: raise exception if large differences are observed
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  fd263401
- Merge pull request #2522 from jaimergp/fix-ppc64le · 1796f668
  peastman authored Jan 14, 2020
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Update cl.hpp
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  1796f668
- Raise exception if large differences are observed so simtk.testInstallation... · 33c6131e
  Jaime RGP authored Jan 14, 2020
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Raise exception if large differences are observed so simtk.testInstallation can be used in CI testing reliably
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  33c6131e
- Update cl.hpp · 2a7d78a6
  Jaime RGP authored Jan 14, 2020
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Taken from:
https://github.com/KhronosGroup/OpenCL-CLHPP/commit/c5063c34675155fffc20185e74ba82a9dfd5dc84
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  2a7d78a6
09 Jan, 2020 1 commit
- Merge pull request #2517 from peastman/spaces · 90656381
  peastman authored Jan 08, 2020
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Fixed incorrect formatting
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  90656381
08 Jan, 2020 3 commits
- Merge pull request #2516 from peastman/benchmark · b6dfe9ff
  peastman authored Jan 08, 2020
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Fixed errors in benchmark script
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  b6dfe9ff
- Fixed incorrect formatting · d52b4225
  peastman authored Jan 08, 2020
  
  d52b4225
- Fixed errors in benchmark script · 4db88291
  Peter Eastman authored Jan 08, 2020
  
  4db88291