Commits · eae830413f73e0008c9e2e02f21ac9f30b138b9d · tsoc / openmm

01 Jul, 2020 1 commit
- Merge pull request #2611 from craabreu/periodic_variables_metadynamics · eae83041
  peastman authored Jul 01, 2020
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[WIP] Changes in Metadynamics
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  eae83041
26 Jun, 2020 3 commits
- Bug fix · 691aa78c
  Charlles Abreu authored Jun 25, 2020
  
  691aa78c
- resolved PR #2611 merge conflicts · 5270f858
  Charlles Abreu authored Jun 25, 2020
  
  5270f858
- Fixed TestMetadynamics · 697ab72e
  Charlles Abreu authored Jun 25, 2020
  
  697ab72e
25 Jun, 2020 3 commits
- Included getPeriodic in tabulated function serialization test · 82bad78d
  Charlles Abreu authored Jun 25, 2020
  
  82bad78d
- Safer periodic attribute reading in ForceField · 4fa7e25d
  Charlles Abreu authored Jun 25, 2020
  
  4fa7e25d
- Replaced not_equal macro by notEqual function · 2507ee7f
  Charlles Abreu authored Jun 25, 2020
  
  2507ee7f
24 Jun, 2020 12 commits
- Fixed sanity checks in spline filters · 6bf99439
  Charlles Abreu authored Jun 24, 2020
  
  6bf99439
- Metadynamic with periodic 2D/3D tabulated functions · 77b488b8
  Charlles Abreu authored Jun 24, 2020
  
  77b488b8
- ForceField prepared for specification of continuous tabulated functions · 1f6f23ce
  Charlles Abreu authored Jun 24, 2020
  
  1f6f23ce
- Tests for periodic tabulated functions · 112fd213
  Charlles Abreu authored Jun 24, 2020
  
  112fd213
- Serialization and tests for periodic 2D/3D tabulated functions · 5696464c
  Charlles Abreu authored Jun 24, 2020
  
  5696464c
- Tests for 2D/3D periodic spline filters · 0109698b
  Charlles Abreu authored Jun 24, 2020
  
  0109698b
- Real number comparison tolerance in periodic spline filters · 8269a870
  Charlles Abreu authored Jun 24, 2020
  
  8269a870
- Elimination of setPeriodic method in tabulated functions · b3176be4
  Charlles Abreu authored Jun 24, 2020
  
  b3176be4
- Periodic 2D and 3D continuous functions in Common platform · ab67382e
  Charlles Abreu authored Jun 24, 2020
  
  ab67382e
- Periodic 2D and 3D continuous functions in Reference platform · 1f754f1f
  Charlles Abreu authored Jun 23, 2020
  
  1f754f1f
- Periodic 2D and 3D tabulated functions included in API · ce15d729
  Charlles Abreu authored Jun 23, 2020
  
  ce15d729
- Periodic 2D and 3D spline filters · a8148ba2
  Charlles Abreu authored Jun 23, 2020
  
  a8148ba2
23 Jun, 2020 1 commit
- Merge pull request #2754 from peastman/benchmark · eec9cd69
  peastman authored Jun 23, 2020
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Updated benchmark script
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  eec9cd69
22 Jun, 2020 1 commit
- Updated benchmark script · 6a82ea51
  Peter Eastman authored Jun 22, 2020
  
  6a82ea51
15 Jun, 2020 7 commits
- Merge pull request #2738 from peastman/drude · 3fef456d
  peastman authored Jun 15, 2020
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Added 2019 CHARMM polarizable force field
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  3fef456d
- Merge pull request #2621 from andysim/nhdocs · cc51b2fc
  peastman authored Jun 15, 2020
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Nosé Hoover Integrator docs
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  cc51b2fc
- Fixed errors in test case · 756b1d91
  peastman authored Jun 15, 2020
  
  756b1d91
- Recommend 1/ps interaction frequency · 22b40d34
  Andy Simmonett authored Jun 15, 2020
  
  22b40d34
- Clean up application.rst blurb · 4603c429
  Andy Simmonett authored Jun 15, 2020
  
  4603c429
- Merge pull request #2741 from dwtowner/cpu_avx_optimisations · 4dc4b61b
  peastman authored Jun 15, 2020
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CPU: Various optimisations which improve AVX/AVX2
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  4dc4b61b
- CPU: Various optimisations which improve AVX/AVX2 · f8dc7aa1
  Daniel Towner authored Jun 15, 2020
  
  f8dc7aa1
11 Jun, 2020 1 commit
- Added 2019 CHARMM polarizable force field · 5c83e423
  peastman authored Jun 11, 2020
  
  5c83e423
09 Jun, 2020 2 commits
- Merge pull request #2724 from dwtowner/cpu_avx2_support · e4c1f73c
  peastman authored Jun 09, 2020
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CPU: Added support for AVX2.
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  e4c1f73c
- CPU: Added support for AVX2. · 170ac691
  Daniel Towner authored Jun 09, 2020
  
  170ac691
04 Jun, 2020 4 commits
- Merge pull request #2728 from peastman/drude · 8c43e37a
  peastman authored Jun 04, 2020
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Don't mark Drude particles as deuterium
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  8c43e37a
- Fixed test case · 68eb50bd
  peastman authored Jun 04, 2020
  
  68eb50bd
- Default extra particle identifier is the same for reading and writing · ff4c490e
  peastman authored Jun 04, 2020
  
  ff4c490e
- Don't mark Drude particles as deuterium · 30cac992
  peastman authored Jun 04, 2020
  
  30cac992
03 Jun, 2020 4 commits
- Merge pull request #2727 from peastman/excludewith · 12f17a6c
  peastman authored Jun 03, 2020
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Fixed an error using virtual sites with patches
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  12f17a6c
- Fixed an error using virtual sites with patches · 23ff308e
  peastman authored Jun 03, 2020
  
  23ff308e
- Merge pull request #2723 from thtrummer/master · bdd1f78a
  peastman authored Jun 03, 2020
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Allow selection of OpenCL platfom/device for plugin tests
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  bdd1f78a
- Allow selection of OpenCL platfom/device for plugin tests · 4bd7f54c
  Thomas Trummer authored Jun 03, 2020
  
  4bd7f54c
02 Jun, 2020 1 commit
- Merge pull request #2713 from merkys/add-SOVERSION-libOpenMM · 1c162ef2
  peastman authored Jun 02, 2020
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Adding SOVERSION for OpenMM main shared library
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  1c162ef2