Commits · e8cdf3747ac9dadfd6b6f48b53a12e9a061faf14 · tsoc / openmm

19 Dec, 2016 3 commits

Implemented real space CPU LJPME terms. · e8cdf374

Andy Simmonett authored Aug 17, 2016

o Only reference reciprocal space code works, for now.
o Vector lengths of 4 and 8 implemented and tested.
o Tests pass for Reference and CPU platforms.

e8cdf374

Updated tests, to compare to Gromacs · 1b31ef62

Andy Simmonett authored Aug 15, 2016

o Added C12 shift term, to match GMX.
o Added tests to compare energies and forces directly to GMX, with and without exclusions.
o Modified set/get LJPME parameters to look similar to electrostatic equivalents.

1b31ef62

Initial reference implementation of LJPME. · 6cc49dbe
Andy Simmonett authored Aug 11, 2016

6cc49dbe

17 Dec, 2016 2 commits
- Merge pull request #1692 from peastman/mergedsteps · 1e5b258c
  peastman authored Dec 16, 2016
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Fixed bug merging steps in CustomIntegrator
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  1e5b258c
- Fixed bug merging steps in CustomIntegrator · 74dba059
  peastman authored Dec 16, 2016
  
  74dba059
15 Dec, 2016 2 commits
- Merge pull request #1686 from peastman/windows · 88b0a3e9
  peastman authored Dec 15, 2016
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Automate Windows builds
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  88b0a3e9
- Use APP SDK for OpenCL · 3660a63d
  peastman authored Dec 15, 2016
  
  3660a63d
13 Dec, 2016 3 commits
- Merge pull request #1690 from peastman/leak · 877c2bfd
  peastman authored Dec 13, 2016
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Fixed a memory leak
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  877c2bfd
- Hopefully fixed compilation error on Windows · 5447bb74
  peastman authored Dec 12, 2016
  
  5447bb74
- Fixed a memory leak · e83a2f7c
  peastman authored Dec 12, 2016
  
  e83a2f7c
09 Dec, 2016 1 commit
- Fixes to Windows build files · 03d8f66a
  peastman authored Dec 09, 2016
  
  03d8f66a
08 Dec, 2016 1 commit
- Initial scripts for automating Windows builds · 4e6063d8
  peastman authored Dec 07, 2016
  
  4e6063d8
06 Dec, 2016 1 commit
- Merge pull request #1682 from peastman/triclinicerror · 0071c334
  peastman authored Dec 06, 2016
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Fixed error building neighbor list with triclinic boxes
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  0071c334
05 Dec, 2016 1 commit
- Merge pull request #1684 from peastman/checkpoint · 0305b4b7
  peastman authored Dec 05, 2016
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CheckpointReporter does not create output file until first report
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  0305b4b7
02 Dec, 2016 3 commits
- CheckpointReporter does a safe save · c232858c
  peastman authored Dec 02, 2016
  
  c232858c
- CheckpointReporter does not create output file until first report · ea9714c1
  peastman authored Dec 02, 2016
  
  ea9714c1
- Fixed error building neighbor list with triclinic boxes · 5e535679
  Peter Eastman authored Dec 02, 2016
  
  5e535679
01 Dec, 2016 3 commits
- Merge pull request #1681 from peastman/zerofriction · bb2d463c
  peastman authored Dec 01, 2016
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Langevin integrator supports setting friction to 0
```
  bb2d463c
- Fixed error compiling kernel · ea3c4747
  Peter Eastman authored Dec 01, 2016
  
  ea3c4747
- Langevin integrator supports setting friction to 0 · 37a87d8a
  Peter Eastman authored Dec 01, 2016
  
  37a87d8a
30 Nov, 2016 4 commits
- Merge pull request #1680 from peastman/disablepairlist · 29b1d430
  peastman authored Nov 30, 2016
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Disable fine-grained pair list
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  29b1d430
- Disable fine-grained pair list · b7d91a8e
  Peter Eastman authored Nov 30, 2016
  
  b7d91a8e
- Merge pull request #1679 from peastman/customintegrator · bbd06b16
  peastman authored Nov 29, 2016
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Fixes to CustomIntegrator
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  bbd06b16
- Fixes to CustomIntegrator · 403e4744
  Peter Eastman authored Nov 29, 2016
  
  403e4744
28 Nov, 2016 2 commits
- Merge pull request #1678 from peastman/property · ff851ecc
  peastman authored Nov 28, 2016
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Fixed a bug in setting property by deprecated name
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  ff851ecc
- Fixed a bug in setting property by deprecated name · a6fd8742
  Peter Eastman authored Nov 28, 2016
  
  a6fd8742
23 Nov, 2016 2 commits
- Merge pull request #1675 from peastman/defaultarg · 9f717609
  peastman authored Nov 23, 2016
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Minor change to avoid breaking PDBFixer
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  9f717609
- Minor change to avoid breaking PDBFixer · 32b55687
  peastman authored Nov 23, 2016
  
  32b55687
22 Nov, 2016 2 commits
- Merge pull request #1674 from peastman/zbisect · e0ee4f0e
  peastman authored Nov 22, 2016
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Fixed bug with ZBisect axis type in AmoebaMultipoleForce
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  e0ee4f0e
- Fixed bug with ZBisect axis type in AmoebaMultipoleForce · 308534a7
  Peter Eastman authored Nov 22, 2016
  
  308534a7
14 Nov, 2016 4 commits
- Merge pull request #1670 from jchodera/update-packaging-scripts · 81125231
  peastman authored Nov 14, 2016
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Update build and packaging scripts
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  81125231
- Merge pull request #1668 from peastman/bond · 5c646b02
  peastman authored Nov 14, 2016
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Created Bond class that can store bond type and order
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  5c646b02
- Build tests for packaging · 0087dcb8
  jchodera authored Nov 14, 2016
  
  0087dcb8
- Update build and packaging scripts. · b9e2844f
  jchodera authored Nov 14, 2016
  
  b9e2844f
11 Nov, 2016 6 commits
- Merge pull request #5 from swails/bond · ebb7a083
  peastman authored Nov 11, 2016
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More singletons
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  ebb7a083
- More singletons · 42686c7a
  Jason Swails authored Nov 11, 2016
  
  42686c7a
- Merge pull request #4 from swails/bond · ba924c54
  peastman authored Nov 11, 2016
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namedtuple and singleton
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  ba924c54
- Fix typo. · 8f8dbd12
  Jason Swails authored Nov 11, 2016
  
  8f8dbd12
- - Add a class to make what are intended to be Singletons really Singletons · 829792ef
  Jason Swails authored Nov 10, 2016
```
- Make Python 2.7 a minimum requirement per pandegroup/openmm#1656
- Make the bond classes as well as other forcefield.py singletons inherit from
  Singleton to make them pickleable
- Make class Bond inherit from namedtuple instead of tuple
```
  829792ef
- Add a test to make sure that the bond types are really singletons. · 311a2cff
  Jason Swails authored Nov 10, 2016
  
  311a2cff