Commits · 61ab8cb4430a0c1dc3c99e8b062064d42e4fbdcc · tsoc / openmm

27 Oct, 2015 1 commit
- Local memory array was wrong size with CPU device · 61ab8cb4
  peastman authored Oct 27, 2015
  
  61ab8cb4
26 Oct, 2015 20 commits
- Merge pull request #1210 from jchodera/top · 2c80cda8
  peastman authored Oct 26, 2015
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Added getNumAtoms, getNumResidues, getNumChains to simtk.openmm.app.Topology
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  2c80cda8
- Merge pull request #1211 from jchodera/deepcopy · 2049b1fe
  peastman authored Oct 26, 2015
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Fix force deepcopy bug
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  2049b1fe
- Force objects can now be pickled/unpickled · 1006797b
  John Chodera (MSKCC) authored Oct 26, 2015
  
  1006797b
- 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
- Revert integrator deepcopy · cad8d293
  John Chodera (MSKCC) authored Oct 26, 2015
  
  cad8d293
- Rework and streamline deepcopy and pickle tests · 7a22ce95
  John Chodera (MSKCC) authored Oct 26, 2015
  
  7a22ce95
- Compare contents of deepcopy Force objects in Python tests. · 2b66a71b
  John Chodera (MSKCC) authored Oct 26, 2015
  
  2b66a71b
- Fix typo in getNumAtoms() and getNumResidues() implementation · d74e4789
  John Chodera (MSKCC) authored Oct 26, 2015
  
  d74e4789
- Grumble grumble · 59899650
  John Chodera (MSKCC) authored Oct 26, 2015
  
  59899650
- Simplify Topology.getNumChains() · b5330c31
  John Chodera (MSKCC) authored Oct 26, 2015
  
  b5330c31
- 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 Topology Python test. · eb2f347a
  John Chodera (MSKCC) authored Oct 26, 2015
  
  eb2f347a
- Revert force deepcopy code to earlier working version. · a1372d52
  John Chodera (MSKCC) authored Oct 26, 2015
  
  a1372d52
- Update deepcopy test · c82f3c18
  John Chodera (MSKCC) authored Oct 26, 2015
  
  c82f3c18
- Fix typo in Python test · 1289d16d
  John Chodera (MSKCC) authored Oct 26, 2015
  
  1289d16d
- Add Python test to catch force deepcopy bug · 9639837c
  John Chodera (MSKCC) authored Oct 26, 2015
  
  9639837c
- Added Python test for Topology getters. · e5762fb2
  John Chodera (MSKCC) authored Oct 26, 2015
  
  e5762fb2
- Add getNumAtoms(), getNumResidues(), and getNumChains() to simtk.openmm.app.Topology · 73cfcd68
  John Chodera (MSKCC) authored Oct 26, 2015
  
  73cfcd68
- 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 1 commit
- removed permissive arg on constructor to keep python 2 happy · b2900404
  M J Harvey authored Oct 07, 2015
  
  b2900404