Commits · 9fe6cd749aa0e5cc2b5df7d4ce5aaef4f3c639e6 · tsoc / openmm

14 Mar, 2015 7 commits
- Amber DCD test uses tempfile now. · 9fe6cd74
  kyleabeauchamp authored Mar 14, 2015
  
  9fe6cd74
- Added test. · 875c973f
  kyleabeauchamp authored Mar 14, 2015
  
  875c973f
- Fix manual unit conversion bug. · c212839e
  kyleabeauchamp authored Mar 14, 2015
  
  c212839e
- Fix extra text in comment. · 4c2be2fd
  kyleabeauchamp authored Mar 14, 2015
  
  4c2be2fd
- Fix last bug. · 5061f42d
  kyleabeauchamp authored Mar 14, 2015
  
  5061f42d
- Fix more bugs · 427f0935
  kyleabeauchamp authored Mar 14, 2015
  
  427f0935
- Fix bug in dcd box vector writing. · af74717d
  kyleabeauchamp authored Mar 14, 2015
  
  af74717d
10 Mar, 2015 4 commits
- Merge pull request #848 from peastman/pinned · 7f8c5089
  peastman authored Mar 10, 2015
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Fixed a performance regression in multi-GPU on CUDA
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  7f8c5089
- Fixed a performance regression in multi-GPU on CUDA · 9d3a655b
  peastman authored Mar 10, 2015
  
  9d3a655b
- Merge pull request #847 from peastman/parallel · 5069c668
  peastman authored Mar 10, 2015
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Bug fixes to multi-GPU simulations
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  5069c668
- More bug fixes to multi-GPU · f7ef2dd0
  peastman authored Mar 10, 2015
  
  f7ef2dd0
06 Mar, 2015 4 commits
- Merge pull request #845 from peastman/pme · 2554db18
  peastman authored Mar 06, 2015
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Cleanup and simplification to reference AMOEBA multipole force
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  2554db18
- Cleanup and simplification to reference AMOEBA multipole force · 84c9bcdb
  peastman authored Mar 06, 2015
  
  84c9bcdb
- For multi-GPU, exceeding the size of the neighbor list causes the forces to be marked as invalid · bd666c27
  peastman authored Mar 06, 2015
  
  bd666c27
- Load balancing between GPUs forces the neighbor list to be rebuilt · 62f7c44c
  peastman authored Mar 06, 2015
  
  62f7c44c
05 Mar, 2015 4 commits
- Merge pull request #844 from swails/master · 1f12f286
  peastman authored Mar 05, 2015
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Update `Topology` creation from CHARMM parsers and fix Amber prmtop parsing when %COMMENT sections are present
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  1f12f286
- Add a %COMMENT to this prmtop file to test that it's parsed correctly. · 0a0e3ba3
  Jason Swails authored Mar 05, 2015
  
  0a0e3ba3
- prmtop files can have %COMMENT sections in them between the %FLAG and %FORMAT · 84bc63a1
  Jason Swails authored Mar 05, 2015
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flags. This can cause a KeyError when trying to look up the format of the
current section when it's reading the %COMMENT line (before any Format has been
assigned).
```
  84bc63a1
- Have the CHARMM parsers use the Topology API additions. · e5ffa905
  Jason Swails authored Feb 26, 2015
  
  e5ffa905
04 Mar, 2015 2 commits
- Merge pull request #843 from peastman/ids · b0ecf372
  peastman authored Mar 03, 2015
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Added keepIds flag to PDBFile.writeFile()
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  b0ecf372
- Added keepIds flag to PDBFile.writeFile() · 6dc44c0e
  peastman authored Mar 03, 2015
  
  6dc44c0e
03 Mar, 2015 2 commits
- Merge pull request #842 from peastman/residue · 410674c0
  peastman authored Mar 03, 2015
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Fixed exception in addExtraParticles()
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  410674c0
- Fixed exception in addExtraParticles() · 36cdbc8d
  peastman authored Mar 03, 2015
  
  36cdbc8d
27 Feb, 2015 6 commits
- Merge pull request #839 from peastman/decode · 8d276c26
  peastman authored Feb 27, 2015
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PdbStructure handles byte streams correctly in Python 3
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  8d276c26
- Added test for binary PDB streams · 9fee45f9
  peastman authored Feb 27, 2015
  
  9fee45f9
- PdbStructure handles byte streams correctly in Python 3 · 8bcc9b3d
  peastman authored Feb 27, 2015
  
  8bcc9b3d
- Merge pull request #837 from peastman/rpmd · decb586c
  peastman authored Feb 27, 2015
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Created a barostat for use with RPMD
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  decb586c
- Merge pull request #836 from peastman/version · 083aeb3d
  peastman authored Feb 27, 2015
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Updated version number to 6.3
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  083aeb3d
- Updated version number to 6.3 · 4662beda
  peastman authored Feb 27, 2015
  
  4662beda
25 Feb, 2015 4 commits
- Merge pull request #834 from peastman/pvec · f816d961
  peastman authored Feb 25, 2015
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Further improvements to PNaCl vectors
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  f816d961
- Further improvements to PNaCl vectors · 49cc84c4
  peastman authored Feb 25, 2015
  
  49cc84c4
- Merge pull request #831 from peastman/pvec · 57045028
  peastman authored Feb 24, 2015
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Optimizations to PNaCl vectors
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  57045028
- Optimizations to PNaCl vectors · d51ad3c3
  peastman authored Feb 24, 2015
  
  d51ad3c3
24 Feb, 2015 5 commits
- Merge pull request #830 from peastman/pnacl · 8f39837a
  peastman authored Feb 24, 2015
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Fixed problems running in PNaCl
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  8f39837a
- Fixed problems running in PNaCl · aa7bd1cf
  peastman authored Feb 24, 2015
  
  aa7bd1cf
- Merge pull request #829 from peastman/state · e670188b
  peastman authored Feb 23, 2015
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Avoid throwing exceptions internally when serializing States
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  e670188b
- Avoid throwing exceptions internally when serializing States · e18eb785
  peastman authored Feb 23, 2015
  
  e18eb785
- Merge pull request #828 from peastman/cleanup · f11bafd9
  peastman authored Feb 23, 2015
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Cleanup to AMOEBA code
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  f11bafd9
23 Feb, 2015 2 commits
- Cleaned up formatting in AMOEBA code · d95b90b9
  peastman authored Feb 23, 2015
  
  d95b90b9
- Deleted more debugging code · a568bb12
  peastman authored Feb 23, 2015
  
  a568bb12