Commits · 6c8c0dd36dff340429926d3e088349ffc6a878e6 · tsoc / openmm

16 Sep, 2014 4 commits
- Added #ifdefs and CMake logic for deciding when to use JIT · 6c8c0dd3
  peastman authored Sep 16, 2014
  
  6c8c0dd3
- Added more optimized operations to JIT compilation · 4a25dc79
  peastman authored Sep 16, 2014
  
  4a25dc79
- JIT compilation uses optimized calculations for many of the most common operations · a6fe70d2
  peastman authored Sep 16, 2014
  
  a6fe70d2
- Preliminary implementation of JIT compilation for CompiledExpressions · a83607d6
  peastman authored Sep 16, 2014
  
  a83607d6
10 Sep, 2014 1 commit
- Prevent nan in CPU platform when two excluded particles are exactly on top of each other · 4c19a401
  peastman authored Sep 10, 2014
  
  4c19a401
09 Sep, 2014 1 commit
- Fixed bug in CustomManyParticleForce that caused crash · 904a9c10
  peastman authored Sep 08, 2014
  
  904a9c10
08 Sep, 2014 1 commit
- Bug fix to addExtraParticles() · d8be3efd
  peastman authored Sep 08, 2014
  
  d8be3efd
05 Sep, 2014 4 commits
- Added a missing return statement · 4c815965
  peastman authored Sep 05, 2014
  
  4c815965
- Merge pull request #604 from peastman/many · 604881dc
  peastman authored Sep 05, 2014
```
Created CustomManyParticleForce
```
  604881dc
- Added serialization support for CustomManyParticleForce · 1515e2bc
  peastman authored Sep 05, 2014
  
  1515e2bc
- Fixed error using type filters in UniqueCentralParticle mode · 2ad1f6db
  peastman authored Sep 05, 2014
  
  2ad1f6db
04 Sep, 2014 3 commits
- Made test cases more robust · c7f629ac
  peastman authored Sep 04, 2014
  
  c7f629ac
- Fixed errors compiling kernels in double precision mode · 6a38039f
  peastman authored Sep 04, 2014
  
  6a38039f
- Bug fixes to OpenCL version of CustomManyParticleForce · 9f77efc2
  Peter Eastman authored Sep 04, 2014
  
  9f77efc2
03 Sep, 2014 6 commits
- Bug fix · 9cd18aeb
  peastman authored Sep 03, 2014
  
  9cd18aeb
- Fixed a potential segfault · aa970221
  peastman authored Sep 03, 2014
  
  aa970221
- Fixed errors on Windows · c66766a8
  peastman authored Sep 03, 2014
  
  c66766a8
- Created OpenCL version of CustomManyParticleForce (not yet fully debugged) · 6f7dee30
  peastman authored Sep 03, 2014
  
  6f7dee30
- Added documentation for CustomManyParticleForce · 1a699100
  peastman authored Sep 03, 2014
  
  1a699100
- Merge pull request #603 from peastman/scripts · f2eb95d0
  peastman authored Sep 02, 2014
```
Added scripts for generating force field XML files
```
  f2eb95d0
02 Sep, 2014 5 commits
- Added scripts for generating force field XML files · 2781f518
  peastman authored Sep 02, 2014
  
  2781f518
- ForceField allows defining CustomManyParticleForces in XML files · 9a50e488
  peastman authored Sep 02, 2014
  
  9a50e488
- Merge pull request #594 from swails/charmm-cleanup · 5376e6f2
  peastman authored Sep 02, 2014
```
Clean up some methods that serve no purpose in OpenMM.
```
  5376e6f2
- Merge pull request #598 from swails/improve_warnings · 10d3930b
  peastman authored Sep 02, 2014
```
Improve warning messages coming from the CHARMM parsers.
```
  10d3930b
- Merge pull request #600 from kmdalton/master · e2c272d0
  peastman authored Sep 02, 2014
```
small typo in checkpointreporter.py true --> True
```
  e2c272d0
30 Aug, 2014 1 commit
- Bug fixes to CUDA version of CustomManyParticleForce · b11c8061
  peastman authored Aug 29, 2014
  
  b11c8061
29 Aug, 2014 4 commits
- Bug fixes to CustomManyParticleForce · 3134fbb9
  peastman authored Aug 29, 2014
  
  3134fbb9
- Implemented UniqueCentralParticle mode in CUDA version of CustomManyParticleForce · c2d461f5
  peastman authored Aug 29, 2014
  
  c2d461f5
- Minor optimization to CUDA version of CustomManyParticleForce · a306aa58
  peastman authored Aug 29, 2014
  
  a306aa58
- CustomManyParticleForce offers two different "permutation modes". Implemented... · f5acdd7a
  peastman authored Aug 28, 2014
```
CustomManyParticleForce offers two different "permutation modes".  Implemented it for Reference and CPU platforms.
```
  f5acdd7a
26 Aug, 2014 2 commits
- small typo in checkpointreporter.py true --> True · e6b89797
  Kevin Dalton authored Aug 26, 2014
```
 Changes to be committed:
	modified:   checkpointreporter.py

there is a small typo in checkpointreporter.py in openmm. line 81 has:
self._own_handle = true
instead of True.
```
  e6b89797
- Fixed a bug in Python wrapper for CustomManyParticleForce · bf464848
  peastman authored Aug 26, 2014
  
  bf464848
22 Aug, 2014 2 commits
- Optimizations to CUDA version of CustomManyParticleForce · 150d943a
  peastman authored Aug 22, 2014
  
  150d943a
- Improve warning messages coming from the CHARMM parsers. · 263c1d75
  Jason Swails authored Aug 22, 2014
  
  263c1d75
21 Aug, 2014 2 commits
- Merge pull request #580 from peastman/docs · c4acc7d2
  peastman authored Aug 21, 2014
```
Updates to documentation for 6.1
```
  c4acc7d2
- CUDA version of CustomManyParticleForce uses neighbor list · bddaf4e7
  peastman authored Aug 21, 2014
  
  bddaf4e7
20 Aug, 2014 2 commits
- Wrote code to build neighbor list for CUDA version of CustomManyParticleForce · e3b631f6
  peastman authored Aug 20, 2014
  
  e3b631f6
- Clean up some methods that serve no purpose in OpenMM. · f7406df4
  Jason Swails authored Aug 19, 2014
  
  f7406df4
19 Aug, 2014 2 commits
- Implemented exclusions for CUDA version of CustomManyParticleForce · 786e1ee7
  peastman authored Aug 19, 2014
  
  786e1ee7
- Implemented type filters for CUDA version of CustomManyParticleForce · 65b56ee1
  peastman authored Aug 19, 2014
  
  65b56ee1