Commits · d4853aebaa4e5f3157ea025df3864993e7703cb4 · tsoc / openmm

26 Oct, 2015 4 commits
- Merge pull request #1208 from rmcgibbo/cl-test-device · d4853aeb
  peastman authored Oct 26, 2015
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Control what device is used for OpenCL tests
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  d4853aeb
- Merge pull request #1201 from rmcgibbo/gmx-include · 1d11b995
  peastman authored Oct 26, 2015
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No GMX include directory in example
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  1d11b995
- Merge pull request #1209 from rmcgibbo/cl-custom-centroid-bond · 84cf2d08
  peastman authored Oct 26, 2015
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Fix thread synchronization in customCentroidBond.cl
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  84cf2d08
- Fix thread synchronization in customCentroidBond.cl · 0d34441d
  Robert McGibbon authored Oct 25, 2015
  
  0d34441d
25 Oct, 2015 1 commit
- Control what device is used for OpenCL tests · 1bea63f5
  Robert McGibbon authored Oct 25, 2015
  
  1bea63f5
22 Oct, 2015 1 commit
- No GMX include directory in example · 27047bc3
  Robert McGibbon authored Oct 22, 2015
  
  27047bc3
19 Oct, 2015 4 commits
- Merge pull request #1192 from rmcgibbo/add-test-for-1191 · 8eaf3c9c
  peastman authored Oct 19, 2015
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Fix gradient of periodicdistance at 0
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  8eaf3c9c
- Update based on code review · b00edc8e
  Robert T. McGibbon authored Oct 19, 2015
  
  b00edc8e
- Fix for r=0 in periodicdistance · fd792ec1
  Robert T. McGibbon authored Oct 19, 2015
  
  fd792ec1
- Add test for issue #1991 · c741523e
  Robert T. McGibbon authored Oct 18, 2015
  
  c741523e
09 Oct, 2015 3 commits
- Merge pull request #1178 from peastman/nancheck · 56d3b854
  peastman authored Oct 09, 2015
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Added checks for nan coordinates in CUDA and OpenCL
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  56d3b854
- Merge pull request #1180 from swails/fixes · 63e95336
  peastman authored Oct 09, 2015
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Add code supporting input with and without units for CharmmPsfFile.
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  63e95336
- Add code supporting input with and without units for CharmmPsfFile. · 6b2aa2cc
  Jason Swails authored Oct 09, 2015
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Add relevant tests (that used to fail). This also fixes a subtle bug where
switching functions were not applied when NBFIXes were specified.
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  6b2aa2cc
08 Oct, 2015 1 commit
- Added checks for nan coordinates in CUDA and OpenCL · dd5e8e8b
  Peter Eastman authored Oct 08, 2015
  
  dd5e8e8b
07 Oct, 2015 8 commits
- Merge pull request #1175 from peastman/amoebadouble · b38618a7
  peastman authored Oct 07, 2015
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Removed some unnecessary double precision
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  b38618a7
- Removed some unnecessary double precision · 3d4ba773
  Peter Eastman authored Oct 07, 2015
  
  3d4ba773
- Merge pull request #1173 from mj-harvey/charmm-permissive · d1afc976
  peastman authored Oct 07, 2015
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Add permissive flag to permit undefined atomtypes when reading charmm parameter files
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  d1afc976
- Merge pull request #1174 from peastman/amoebabug · f8ef61c0
  peastman authored Oct 07, 2015
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Fixed a bug in AmoebaMultipoleForce
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  f8ef61c0
- Add par*.inp files rq for test to CMake rule · 50088908
  M J Harvey authored Oct 07, 2015
  
  50088908
- Test case for charmm permissive read · eb77eb64
  M J Harvey authored Oct 07, 2015
  
  eb77eb64
- Add par_all22_prot.inp for testing permissive charmm param reader · b9457033
  M J Harvey authored Oct 07, 2015
  
  b9457033
- add kwargs to constructor · d6710744
  M J Harvey authored Oct 07, 2015
  
  d6710744
06 Oct, 2015 8 commits
- removed permissive arg on constructor to keep python 2 happy · b2900404
  M J Harvey authored Oct 07, 2015
  
  b2900404
- fix use of permissive · 3dee925d
  M J Harvey authored Oct 07, 2015
  
  3dee925d
- Add permissive flag to permit undefined atomtypes when reading charmm parameter files · 8a6c98c2
  M J Harvey authored Oct 06, 2015
  
  8a6c98c2
- Merge pull request #1172 from rmcgibbo/try-build-without-jom · 4b431ec2
  peastman authored Oct 06, 2015
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Replace JOM with NMake in Appveyor build
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  4b431ec2
- Try to build without JOM · 10adfad8
  Robert McGibbon authored Oct 06, 2015
  
  10adfad8
- Merge pull request #1171 from peastman/hardwall · 07afe544
  peastman authored Oct 06, 2015
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Hard wall constraints for DrudeLangevinIntegrator
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  07afe544
- Fixed python API for DrudeLangevinIntegrator · fce85f6d
  peastman authored Oct 06, 2015
  
  fce85f6d
- CUDA and OpenCL implementation of hard wall constraints for DrudeLangevinIntegrator · 469cdcaf
  Peter Eastman authored Oct 05, 2015
  
  469cdcaf
05 Oct, 2015 2 commits
- Merge branch 'master' into hardwall · cecc774a
  Peter Eastman authored Oct 05, 2015
  
  cecc774a
- Fixed a bug in AmoebaMultipoleForce · efb0dd7c
  Peter Eastman authored Oct 05, 2015
  
  efb0dd7c
02 Oct, 2015 2 commits
- Merge pull request #1165 from peastman/mixedenergy · 59bd8d19
  peastman authored Oct 02, 2015
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Further improved energy accuracy in mixed precision mode
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  59bd8d19
- Further improved energy accuracy in mixed precision mode · 1f2b65da
  Peter Eastman authored Oct 02, 2015
  
  1f2b65da
01 Oct, 2015 6 commits
- Merge pull request #1163 from peastman/cpuopt · a20944f6
  peastman authored Oct 01, 2015
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More optimizations to CPU platform
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  a20944f6
- Merge pull request #1164 from swails/fixunits · eb0d2463
  peastman authored Oct 01, 2015
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Fix units of returned dipoles and quadrupoles from AmoebaMultipoleForce.
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  eb0d2463
- Fix units of returned dipoles and quadrupoles from AmoebaMultipoleForce. · 28423ca1
  Jason Swails authored Oct 01, 2015
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Now that I have my head on straight, that is.
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  28423ca1
- Fixed a bug · 7513142b
  peastman authored Oct 01, 2015
  
  7513142b
- Fixed compilation errors on Windows · 0412e25d
  Peter Eastman authored Oct 01, 2015
  
  0412e25d
- More optimizations to CPU platform · 8d0fee51
  peastman authored Oct 01, 2015
  
  8d0fee51