Commits · e1c332dba9afe383d7bb02e2695a9f24f34be402 · tsoc / openmm

27 Jul, 2013 1 commit
- Lots of updates to documentation for new features in 5.2. · e1c332db
  peastman authored Jul 26, 2013
  
  e1c332db
26 Jul, 2013 4 commits
- Merge branch 'master' of https://github.com/peastman/openmm · 927480f5
  Peter Eastman authored Jul 26, 2013
  
  927480f5
- Added an argument to addHydrogens() for selecting which Platform to use for... · 187ccbb8
  peastman authored Jul 26, 2013
```
Added an argument to addHydrogens() for selecting which Platform to use for minimization.  Also marked convertWater() as deprecated.
```
  187ccbb8
- Include process ID in temporary file names to avoid collisions · 71b66a9b
  Peter Eastman authored Jul 26, 2013
  
  71b66a9b
- Updated to newer version of cl.hpp · cf99e9e7
  peastman authored Jul 26, 2013
  
  cf99e9e7
25 Jul, 2013 2 commits
- Added SWM4-NDP water model · 09efc337
  peastman authored Jul 25, 2013
  
  09efc337
- Changed order of arguments to produce a simpler API · 843076ac
  peastman authored Jul 25, 2013
  
  843076ac
23 Jul, 2013 1 commit
- __all__ should not include symbols that start with _ · 73fdc083
  peastman authored Jul 23, 2013
  
  73fdc083
22 Jul, 2013 6 commits
- Merge pull request #66 from rmcgibbo/buffering · b788fdd6
  peastman authored Jul 22, 2013
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StateDataReporter buffering
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  b788fdd6
- add flush instructions · bc9f1c6a
  Robert McGibbon authored Jul 22, 2013
  
  bc9f1c6a
- Merge pull request #69 from rmcgibbo/pickle2-vec3 · 99df6758
  peastman authored Jul 22, 2013
```
Add support for pickle protocol 2 for Vec3
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  99df6758
- Merge pull request #68 from rmcgibbo/getIntegrator-typemap2 · 1d1d1390
  peastman authored Jul 22, 2013
```
return correct subtype for getIntegrator()
```
  1d1d1390
- Add support for pickle protocol 2 for Vec3 · d1334405
  Robert McGibbon authored Jul 21, 2013
  
  d1334405
- return correct subtype for getIntegrator() · 3c1bf2c3
  Robert McGibbon authored Jul 21, 2013
  
  3c1bf2c3
21 Jul, 2013 1 commit
- Changed statedatareporter to not buffer its outstream · cd4b69be
  Robert McGibbon authored Jul 20, 2013
  
  cd4b69be
20 Jul, 2013 1 commit
- Merge pull request #64 from peastman/bugs · 49cb91c5
  peastman authored Jul 19, 2013
```
Minor bug fixes
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  49cb91c5
19 Jul, 2013 6 commits
- Improved logic for picking grid size · 1c6bea76
  peastman authored Jul 19, 2013
  
  1c6bea76
- Prevent test case from crashing if the CPU is not supported · dcee8145
  peastman authored Jul 19, 2013
  
  dcee8145
- Fixed error that caused testInstallation.py to fail when the GPU was configured in exclusive mode · 2413fd82
  peastman authored Jul 19, 2013
  
  2413fd82
- Merge pull request #63 from peastman/master · fdce64f7
  peastman authored Jul 19, 2013
```
Fixed a bug in CustomIntegrator related to atom reordering
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  fdce64f7
- Fixed a bug in CustomIntegrator related to atom reordering · 603683e2
  peastman authored Jul 19, 2013
  
  603683e2
- Merge pull request #60 from peastman/embedded · 3a2299a5
  peastman authored Jul 19, 2013
```
Lots of bug fixes, especially on low end or embedded devices, and on Windows
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  3a2299a5
18 Jul, 2013 4 commits
- Fix bug in CMake script · 958b6ec8
  peastman authored Jul 18, 2013
  
  958b6ec8
- Changed CMake scripts to work correctly if the FFTW threading support was... · 451d8c5f
  peastman authored Jul 18, 2013
```
Changed CMake scripts to work correctly if the FFTW threading support was built into the main library instead of a separate library
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  451d8c5f
- Merge pull request #59 from rmcgibbo/enumrepr · 60307def
  peastman authored Jul 18, 2013
```
Add __repr__ to app's enums, so that we can print them easily
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  60307def
- Add __repr__ to enums, so that we can print them easily in scripts/python · 9a5ecd8f
  Robert McGibbon authored Jul 17, 2013
  
  9a5ecd8f
17 Jul, 2013 1 commit
- Fixed compilation problems on Windows · 8d9ef563
  peastman authored Jul 16, 2013
  
  8d9ef563
16 Jul, 2013 6 commits
- Bug fixes · 6c61ddfe
  peastman authored Jul 16, 2013
  
  6c61ddfe
- Removed requirement that default device support double precision · 892d2285
  peastman authored Jul 16, 2013
  
  892d2285
- Eliminated compilation errors on devices that don't support 64 bit integers · eb4f58d5
  peastman authored Jul 16, 2013
  
  eb4f58d5
- Work correctly on devices with SIMD width less than 32 · d0800362
  peastman authored Jul 16, 2013
  
  d0800362
- Fixed errors running on CPU · df2cd75f
  peastman authored Jul 16, 2013
  
  df2cd75f
- Improved integration accuracy on devices that don't support double precision · 6d7f0273
  peastman authored Jul 16, 2013
  
  6d7f0273
15 Jul, 2013 2 commits
- Merge pull request #58 from peastman/master · 0190d1e9
  peastman authored Jul 15, 2013
```
Fixed a bug in RPMDIntegrator.setPositions()
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  0190d1e9
- RPMDIntegrator.setPositions() did not take periodic box offsets into account · 09970632
  peastman authored Jul 15, 2013
  
  09970632
13 Jul, 2013 3 commits
- Merge pull request #54 from leeping/master · 3867d042
  peastman authored Jul 12, 2013
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Small Modeller fix
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  3867d042
- Merge branch 'master' of https://github.com/SimTk/openmm · 74415dd9
  Lee-Ping Wang authored Jul 12, 2013
  
  74415dd9
- Removed an if statement that was causing addHydrogens() to fail for systems containing OH groups. · 25c22045
  Lee-Ping Wang authored Jul 12, 2013
  
  25c22045
12 Jul, 2013 2 commits
- Merge pull request #12 from leeping/master · 6701dacc
  peastman authored Jul 12, 2013
```
Created MonteCarloAnisotropicBarostat
```
  6701dacc
- Changed some includes in test cases · 604a8538
  Lee-Ping Wang authored Jul 12, 2013
  
  604a8538