Commits · 9a5ecd8f5050a4fb6a9b230d43d9dd548a8bc72c · tsoc / openmm

18 Jul, 2013 1 commit
- Add __repr__ to enums, so that we can print them easily in scripts/python · 9a5ecd8f
  Robert McGibbon authored Jul 17, 2013
  
  9a5ecd8f
15 Jul, 2013 2 commits
- Merge pull request #58 from peastman/master · 0190d1e9
  peastman authored Jul 15, 2013
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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 10 commits
- Merge pull request #12 from leeping/master · 6701dacc
  peastman authored Jul 12, 2013
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Created MonteCarloAnisotropicBarostat
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  6701dacc
- Changed some includes in test cases · 604a8538
  Lee-Ping Wang authored Jul 12, 2013
  
  604a8538
- Merge branch 'master' of https://github.com/leeping/openmm · 49d60231
  Lee-Ping Wang authored Jul 12, 2013
  
  49d60231
- Cleanup and bugfixes to MonteCarloAnisotropicBarostat · 3a2f4643
  Peter Eastman authored Jul 12, 2013
  
  3a2f4643
- Merge pull request #53 from jlmaccal/fix-whitespace · c507f56f
  peastman authored Jul 12, 2013
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Fix whitespace issues
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  c507f56f
- Removed trailing whitespace · 4941cc7d
  Justin MacCallum authored Jul 12, 2013
  
  4941cc7d
- Merge branch 'upstream' into fork · 3862202e
  Justin MacCallum authored Jul 12, 2013
  
  3862202e
- Merge https://github.com/SimTk/openmm · 5587fac9
  Lee-Ping Wang authored Jul 11, 2013
  
  5587fac9
- Merge pull request #51 from leeping/hydxmlfix · 73882ac5
  peastman authored Jul 11, 2013
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Fixed ACE and NME groups for modeller.
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  73882ac5
- Fixed ACE and NME groups for modeller. · e1f8c0b3
  Lee-Ping Wang authored Jul 11, 2013
  
  e1f8c0b3
11 Jul, 2013 2 commits
- Reverted testInstallation.py · 7a55f02c
  Lee-Ping Wang authored Jul 11, 2013
  
  7a55f02c
- Implemented Einstein crystal unit tests, deleted ice unit test · abb5e39b
  Lee-Ping Wang authored Jul 11, 2013
  
  abb5e39b
10 Jul, 2013 4 commits
- Merge pull request #48 from peastman/master · c0207411
  peastman authored Jul 10, 2013
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Fixed an atom ordering bug in AmoebaMultipoleForce
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  c0207411
- Merge pull request #47 from peastman/headers · 3279efe5
  peastman authored Jul 10, 2013
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Install platform specific header files, so plugins can be built without needing a full source tree
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  3279efe5
- Merge branch 'master' into vec3api · 7c4170d8
  Lee-Ping Wang authored Jul 10, 2013
  
  7c4170d8
- Implemented unit tests for MonteCarloAnisotropicBarostat · 511f3c3b
  Lee-Ping Wang authored Jul 10, 2013
  
  511f3c3b
09 Jul, 2013 4 commits
- AmoebaMultipoleForce did not report particle groups, which could potentially... · e4beb290
  peastman authored Jul 09, 2013
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AmoebaMultipoleForce did not report particle groups, which could potentially lead to incorrect reordering
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  e4beb290
- Merge branch 'master' of https://github.com/SimTk/openmm · 8e725a70
  Lee-Ping authored Jul 09, 2013
  
  8e725a70
- Merge branch 'master' of https://github.com/SimTk/openmm into vec3api · a4cfb127
  Lee-Ping authored Jul 09, 2013
  
  a4cfb127
- Begin implementing unit tests for anisotropic barostat. · c85acb36
  Lee-Ping authored Jul 09, 2013
  
  c85acb36
08 Jul, 2013 7 commits
- Merge branch 'headers' of https://github.com/peastman/openmm into headers · 0534520e
  Peter authored Jul 08, 2013
  
  0534520e
- Platform specific header files get installed. This allows plugins to be built... · 300758a5
  peastman authored Jul 08, 2013
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Platform specific header files get installed.  This allows plugins to be built with just an OpenMM installation, not a full source tree.
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  300758a5
- Merge pull request #46 from peastman/master · 0e5073cf
  Yutong Zhao authored Jul 08, 2013
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Workaround for CUDA bug: only enable shuffle optimization on CUDA 5.5 or later
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  0e5073cf
- Only enable shuffle optimization on CUDA 5.5 or later · b8b00973
  peastman authored Jul 08, 2013
  
  b8b00973
- Merge pull request #44 from peastman/gle · a950d697
  peastman authored Jul 08, 2013
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Fixed bugs in handling of random numbers in CustomIntegrator (see bug 18...
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  a950d697
- Merge branch 'master' of https://github.com/SimTk/openmm into vec3api · bf3def12
  Lee-Ping authored Jul 07, 2013
  
  bf3def12
- Merge branch 'master' of https://github.com/SimTk/openmm · 4334eca9
  Lee-Ping authored Jul 07, 2013
  
  4334eca9
05 Jul, 2013 6 commits
- More bug fixes to handling of random numbers by CustomIntegrator · 9c04fe2b
  peastman authored Jul 05, 2013
  
  9c04fe2b
- Further cleanup to handling of random numbers by CustomIntegrator · 905ed7b1
  peastman authored Jul 05, 2013
  
  905ed7b1
- Fixed bugs in handling of random numbers in CustomIntegrator (see bug 1883). · cc279e94
  peastman authored Jul 05, 2013
  
  cc279e94
- Merge pull request #38 from peastman/master · 7844aa09
  peastman authored Jul 05, 2013
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Fixed a bug in expression parser
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  7844aa09
- Merge branch 'master' of https://github.com/SimTk/openmm · 7ba1a10c
  Peter Eastman authored Jul 05, 2013
  
  7ba1a10c
- Merge pull request #39 from rmcgibbo/numpy-compatibility · 7253aca3
  peastman authored Jul 05, 2013
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Improve numpy compatability
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  7253aca3
04 Jul, 2013 1 commit
- one more change to the numpy code. last commit was bad · 9349f496
  Robert McGibbon authored Jul 03, 2013
  
  9349f496