Commits · 2049b1fe4c6a734fccab60c356d4b485f7647304 · tsoc / openmm

26 Oct, 2015 13 commits
- Merge pull request #1211 from jchodera/deepcopy · 2049b1fe
  peastman authored Oct 26, 2015
```
Fix force deepcopy bug
```
  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
```
Control what device is used for OpenCL tests
```
  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
- Merge pull request #1201 from rmcgibbo/gmx-include · 1d11b995
  peastman authored Oct 26, 2015
```
No GMX include directory in example
```
  1d11b995
- Merge pull request #1209 from rmcgibbo/cl-custom-centroid-bond · 84cf2d08
  peastman authored Oct 26, 2015
```
Fix thread synchronization in customCentroidBond.cl
```
  84cf2d08
- 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
- 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
```
Fix gradient of periodicdistance at 0
```
  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
```
Added checks for nan coordinates in CUDA and OpenCL
```
  56d3b854
- Merge pull request #1180 from swails/fixes · 63e95336
  peastman authored Oct 09, 2015
```
Add code supporting input with and without units for CharmmPsfFile.
```
  63e95336
- Add code supporting input with and without units for CharmmPsfFile. · 6b2aa2cc
  Jason Swails authored Oct 09, 2015
```
Add relevant tests (that used to fail). This also fixes a subtle bug where
switching functions were not applied when NBFIXes were specified.
```
  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
```
Removed some unnecessary double precision
```
  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
```
Add permissive flag to permit undefined atomtypes when reading charmm parameter files
```
  d1afc976
- Merge pull request #1174 from peastman/amoebabug · f8ef61c0
  peastman authored Oct 07, 2015
```
Fixed a bug in AmoebaMultipoleForce
```
  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
```
Replace JOM with NMake in Appveyor build
```
  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
```
Hard wall constraints for DrudeLangevinIntegrator
```
  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 1 commit
- Merge branch 'master' into hardwall · cecc774a
  Peter Eastman authored Oct 05, 2015
  
  cecc774a