Commits · dc8b4038cf761c7b8a71529fcdf04383055b44b5 · tsoc / openmm

03 Nov, 2014 1 commit

Allow Quantity.sum (and other attributes, like mean, max, min, and std) to take · dc8b4038

Jason Swails authored Nov 03, 2014

arguments and pass them to the numpy function if applicable. That way, users get
the full flexibility of the numpy API on those particular methods AND get the
added benefit that the result has the correct units (and it all runs fast).

dc8b4038

30 Oct, 2014 4 commits
- Merge pull request #684 from peastman/master · 105b196e
  peastman authored Oct 30, 2014
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Minor updates to manual for 6.2.
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  105b196e
- Minor updates to manual for 6.2. · da2e8c92
  peastman authored Oct 30, 2014
  
  da2e8c92
- Merge pull request #683 from peastman/master · 10c5a10f
  peastman authored Oct 30, 2014
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Checked in install.sh script
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  10c5a10f
- Checked in install.sh script · 63bccb58
  peastman authored Oct 30, 2014
  
  63bccb58
28 Oct, 2014 2 commits
- Merge pull request #679 from peastman/master · 476ee9b5
  peastman authored Oct 28, 2014
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Updated version number to 6.2
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  476ee9b5
- Updated version number to 6.2 · b836c4de
  peastman authored Oct 27, 2014
  
  b836c4de
27 Oct, 2014 7 commits
- Merge pull request #678 from peastman/gbshared · 1410ab35
  peastman authored Oct 27, 2014
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Reduced share memory for CustomGBForce
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  1410ab35
- Reduced share memory for CustomGBForce · a0769389
  peastman authored Oct 27, 2014
  
  a0769389
- Merge pull request #672 from jchodera/package-manifests · 858c90ab
  peastman authored Oct 27, 2014
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Added manifests to use for creating source and binary distributions
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  858c90ab
- Merge pull request #675 from peastman/master · 663ae998
  peastman authored Oct 27, 2014
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Added 64 bit version of Windows pthreads library
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  663ae998
- Added 64 bit version of Windows pthreads library · a6f749d1
  peastman authored Oct 27, 2014
  
  a6f749d1
- Merge pull request #674 from peastman/master · fd12265c
  peastman authored Oct 27, 2014
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Mac builds are 64 bit only by default
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  fd12265c
- Mac builds are 64 bit only by default · 5a106de0
  peastman authored Oct 27, 2014
  
  5a106de0
26 Oct, 2014 1 commit
- Added manifests to use for creating source and binary distributions. · c7cacbbf
  John Chodera (MSKCC) authored Oct 26, 2014
  
  c7cacbbf
24 Oct, 2014 1 commit
- Merge pull request #664 from peastman/pdb · 11d73f51
  peastman authored Oct 24, 2014
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Handle hex values for atom and residue numbers
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  11d73f51
23 Oct, 2014 8 commits
- Merge pull request #669 from peastman/custom · 5b591ab0
  peastman authored Oct 23, 2014
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Minor optimization to discrete tabulated functions
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  5b591ab0
- Minor optimization to discrete tabulated functions · 87ea8433
  Peter Eastman authored Oct 23, 2014
  
  87ea8433
- Merge pull request #667 from peastman/gb · 98652498
  peastman authored Oct 23, 2014
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Optimizations to the custom GB models
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  98652498
- Fixed CHARMM parser to work with changes to custom GB models · 5bed3590
  Peter Eastman authored Oct 23, 2014
  
  5bed3590
- Further improvements to handling of weird PDB files created by VMD · 1a5029cf
  peastman authored Oct 23, 2014
  
  1a5029cf
- Merge pull request #668 from peastman/multi · 55bae85f
  peastman authored Oct 23, 2014
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Optimizations to multi-GPU calculations
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  55bae85f
- Further optimizations to custom GB models · 71b67421
  Peter Eastman authored Oct 23, 2014
  
  71b67421
- Optimizations to the custom GB models · 92a4bbe1
  Peter Eastman authored Oct 22, 2014
  
  92a4bbe1
22 Oct, 2014 5 commits
- Merge pull request #665 from peastman/980 · e19cefde
  peastman authored Oct 22, 2014
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Workaround for driver bugs on GTX 980
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  e19cefde
- Another attempt at correctly handling different types of numbers in PDB files · 0e36f341
  peastman authored Oct 22, 2014
  
  0e36f341
- Better workaround for bug on GTX 980 · be863b08
  Peter Eastman authored Oct 22, 2014
  
  be863b08
- Simplified handling of hex values · e53d4f27
  peastman authored Oct 22, 2014
  
  e53d4f27
- Handle hex values for atom and residue numbers · edbe9a74
  peastman authored Oct 22, 2014
  
  edbe9a74
21 Oct, 2014 2 commits
- Workaround for driver bugs that affect GTX 980 · 8e2fc4ea
  Peter Eastman authored Oct 21, 2014
  
  8e2fc4ea
- Optimizations to multi-GPU calculations · 390e0a6b
  root authored Oct 21, 2014
  
  390e0a6b
15 Oct, 2014 4 commits
- Merge pull request #658 from peastman/980 · ba66e90e
  peastman authored Oct 15, 2014
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Workaround to support GTX 980
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  ba66e90e
- Workaround to support GTX 980 · 942d4d7a
  Peter Eastman authored Oct 15, 2014
  
  942d4d7a
- Merge pull request #656 from peastman/sum · 68411b8d
  peastman authored Oct 15, 2014
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Fixed bug in Quantity.sum()
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  68411b8d
- Fixed bug in Quantity.sum() · 9184c372
  Peter Eastman authored Oct 15, 2014
  
  9184c372
14 Oct, 2014 2 commits
- Merge pull request #655 from peastman/paths · 05030307
  peastman authored Oct 14, 2014
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Removed some unnecessary library references that caused problems for conda on OS X
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  05030307
- Removed some unnecessary library references that caused problems for conda on OS X · dd27dd07
  peastman authored Oct 14, 2014
  
  dd27dd07
13 Oct, 2014 3 commits
- Merge pull request #654 from peastman/sasa · f96c8313
  peastman authored Oct 13, 2014
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GBSAOBCForce allows the surface area energy to be changed
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  f96c8313
- Setting surface area energy works with serialization · ead929de
  peastman authored Oct 13, 2014
  
  ead929de
- Setting surface area energy works with Python API · 438b29b4
  peastman authored Oct 13, 2014
  
  438b29b4