Commits · 99df67584c4cc13aa26038d923f15afa4559dbd4 · tsoc / openmm

22 Jul, 2013 4 commits
- Merge pull request #69 from rmcgibbo/pickle2-vec3 · 99df6758
  peastman authored Jul 22, 2013
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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
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return correct subtype for getIntegrator()
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  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
20 Jul, 2013 1 commit
- Merge pull request #64 from peastman/bugs · 49cb91c5
  peastman authored Jul 19, 2013
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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
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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
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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
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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
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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
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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 1 commit
- 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