Commits · 4ffc9e3f794d58a28b4243238e5535a92ad0ec06 · tsoc / openmm

19 Nov, 2017 2 commits
- Merge pull request #1935 from jchodera/fix-forcefield · 4ffc9e3f
  peastman authored Nov 19, 2017
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Remove optimization to ForceField's LennardJonesGenerator that was causing issues with CHARMM conversion
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  4ffc9e3f
- Remove optimization to ForceField LennardJonesGenerator that was causing... · 03f87950
  John Chodera authored Nov 19, 2017
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Remove optimization to ForceField LennardJonesGenerator that was causing issues with CHARMM conversion
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  03f87950
12 Nov, 2017 3 commits
- Merge pull request #1933 from swails/test-cuda-versions · 76d0252c
  peastman authored Nov 12, 2017
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Test both CUDA 8 and CUDA 9 (and have it work concurrently).
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  76d0252c
- Test both CUDA 8 and CUDA 9 (and have it work concurrently). · 0447a9b5
  Jason Swails authored Nov 12, 2017
  
  0447a9b5
- Merge pull request #1932 from peastman/contiguous · cee3b812
  peastman authored Nov 11, 2017
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Require atoms and residues to be contiguous
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  cee3b812
10 Nov, 2017 1 commit
- Require atoms and residues to be contiguous · d4c9eb1d
  Peter Eastman authored Nov 10, 2017
  
  d4c9eb1d
07 Nov, 2017 2 commits
- Merge pull request #1927 from peastman/cudaerror · 33e2c3cd
  peastman authored Nov 07, 2017
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Fixed error using CUDA 8.0 toolkit with 9.0 driver
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  33e2c3cd
- Fixed error using CUDA 8.0 toolkit with 9.0 driver · 820acd5f
  Peter Eastman authored Nov 07, 2017
  
  820acd5f
04 Nov, 2017 1 commit
- Merge pull request #1924 from peastman/segfault · 4810bac7
  peastman authored Nov 03, 2017
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Fixed a segfault
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  4810bac7
03 Nov, 2017 1 commit
- Fixed a segfault · 0fc3a50a
  peastman authored Nov 03, 2017
  
  0fc3a50a
07 Oct, 2017 2 commits
- Merge pull request #1915 from peastman/nbfix · 956df416
  peastman authored Oct 07, 2017
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Fixed bug in LennardJonesGenerator
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  956df416
- Fixed bug in LennardJonesGenerator · 9f25f4fa
  peastman authored Oct 06, 2017
  
  9f25f4fa
26 Sep, 2017 4 commits
- Merge pull request #1908 from JoaoRodrigues/asym_chain_fix · 57f3be7e
  peastman authored Sep 25, 2017
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Fixed chain labeling in mmCIF files IO.
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  57f3be7e
- Fixed test file name. Humans should not multithread. · 8d59a6be
  João Rodrigues authored Sep 25, 2017
  
  8d59a6be
- Changed format to 'pdbx' for consistency within the test framework. Added... · 42a6db25
  João Rodrigues authored Sep 25, 2017
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Changed format to 'pdbx' for consistency within the test framework. Added 'cif' to CMakeLists.txt for correctness for the future
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  42a6db25
- Changed all 'label_*' calls to 'auth_*' calls to match PDB format specifications. · db637054
  João Rodrigues authored Sep 25, 2017
  
  db637054
25 Sep, 2017 3 commits
- Added test for multiple chains in mmCIF files · 9a5004bf
  João Rodrigues authored Sep 25, 2017
  
  9a5004bf
- Removed references to 'label_asym_id' and corrected atomKey to use proper chainIdCol values. · 774638c3
  João Rodrigues authored Sep 25, 2017
  
  774638c3
- Merge pull request #1906 from peastman/volta · f3e727df
  peastman authored Sep 25, 2017
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Support for Volta
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  f3e727df
24 Sep, 2017 1 commit
- Fixed chain labeling in mmCIF files IO. · 2842dd7c
  João Rodrigues authored Sep 23, 2017
  
  2842dd7c
21 Sep, 2017 2 commits
- Removed debugging code · e28c6947
  peastman authored Sep 21, 2017
  
  e28c6947
- Replace __ballot() with __ballot_sync() · df95e2d6
  peastman authored Sep 21, 2017
  
  df95e2d6
16 Sep, 2017 2 commits
- Merge pull request #1903 from stefdoerr/stefdoerr-removed-unused-line · 74ad9a16
  peastman authored Sep 16, 2017
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removed unused line
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  74ad9a16
- removed unused line · 45710f2f
  Stefan Doerr authored Sep 16, 2017
  
  45710f2f
15 Sep, 2017 1 commit
- Beginnings of volta support · 0221ee14
  Peter Eastman authored Sep 15, 2017
  
  0221ee14
13 Sep, 2017 1 commit
- Merge pull request #1895 from peastman/periodic · 1ef93e47
  peastman authored Sep 13, 2017
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Reporters can request wrapped or unwrapped coordinates
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  1ef93e47
12 Sep, 2017 1 commit
- Merge pull request #1898 from peastman/reinitialize · 97ff35ad
  peastman authored Sep 12, 2017
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Context.reinitialize() can optionally preserve state information
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  97ff35ad
11 Sep, 2017 3 commits
- Merge pull request #1896 from peastman/patch · 7f4143a1
  peastman authored Sep 11, 2017
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Ignore duplicate patch specifications
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  7f4143a1
- Context.reinitialize() can optionally preserve state information · e1db7ee4
  peastman authored Sep 11, 2017
  
  e1db7ee4
- Ignore duplicate patch specifications · fd948b0d
  peastman authored Sep 11, 2017
  
  fd948b0d
08 Sep, 2017 1 commit
- Reporters can request wrapped or unwrapped coordinates · ce423ce1
  peastman authored Sep 08, 2017
  
  ce423ce1
07 Sep, 2017 2 commits
- Merge pull request #1891 from peastman/tabulated · 546ec2fd
  peastman authored Sep 07, 2017
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getTabulatedFunction() returns correct subclass
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  546ec2fd
- Merge pull request #1889 from peastman/groupderiv · e22b1955
  peastman authored Sep 06, 2017
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Fixed error using interaction groups with parameter derivatives
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  e22b1955
06 Sep, 2017 2 commits
- getTabulatedFunction() returns correct subclass · 1763045b
  peastman authored Sep 06, 2017
  
  1763045b
- Fixed error using interaction groups with parameter derivatives · 9bdab7b6
  peastman authored Sep 06, 2017
  
  9bdab7b6
05 Sep, 2017 1 commit
- Merge pull request #1885 from peastman/volta · 8d7234e5
  peastman authored Sep 05, 2017
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Change to work correctly on volta
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  8d7234e5
01 Sep, 2017 1 commit
- Change to work correctly on volta · 970cffa2
  peastman authored Sep 01, 2017
  
  970cffa2
25 Aug, 2017 2 commits
- Merge pull request #1883 from peastman/revert · e32875f3
  peastman authored Aug 25, 2017
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Revert changes that caused segfault
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  e32875f3
- Revert changes that caused segfault · c6116ba4
  peastman authored Aug 25, 2017
  
  c6116ba4
24 Aug, 2017 1 commit
- Merge pull request #1881 from peastman/identical · 44e668cb
  peastman authored Aug 24, 2017
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Bug fix to finding identical molecules
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  44e668cb