Commits · 09611266c8a1fd0f90ec0926d7e65fddc3ebeaec · tsoc / openmm

27 Jul, 2013 1 commit
- Fix segfault when positions are not 3 dimensional. · 2ad438b7
  Robert McGibbon authored Jul 26, 2013
  
  2ad438b7
23 Jul, 2013 1 commit
- __all__ should not include symbols that start with _ · 73fdc083
  peastman authored Jul 23, 2013
  
  73fdc083
22 Jul, 2013 1 commit
- return correct subtype for getIntegrator() · 3c1bf2c3
  Robert McGibbon authored Jul 21, 2013
  
  3c1bf2c3
04 Jul, 2013 1 commit
- one more change to the numpy code. last commit was bad · 9349f496
  Robert McGibbon authored Jul 03, 2013
  
  9349f496
03 Jul, 2013 3 commits
- Add an __all__ to openmm.py so that XXX_swigregister functions don't get imported · bd232057
  Robert McGibbon authored Jul 03, 2013
  
  bd232057
- move after the unitstrip · 196d01be
  Robert McGibbon authored Jul 03, 2013
  
  196d01be
- convert numpy arrays to lists in stripUnits · b4607862
  Robert McGibbon authored Jul 03, 2013
  
  b4607862
20 Jun, 2013 1 commit
- Fixed Python wrapper for specifying the pressure as a Vec3 · 1e9099cd
  Peter Eastman authored Jun 20, 2013
  
  1e9099cd
13 Jun, 2013 1 commit
- Python wrapper for getVirtualSite() returns the correct subclass · ca74ebb8
  peastman authored Jun 13, 2013
  
  ca74ebb8
01 Jun, 2013 3 commits
- Removed duplicate kernels, slightly modified API for Python compatibility. · b7a24d6c
  Lee-Ping authored Jun 01, 2013
  
  b7a24d6c
- Code implemented and passes tests · 665de794
  Lee-Ping authored Jun 01, 2013
  
  665de794
- Created Python API for ring polymer contraction · ffdce362
  peastman authored May 31, 2013
  
  ffdce362
24 May, 2013 1 commit
- Added DrudeSCFIntegrator to the Python wrappers · f8f80693
  peastman authored May 24, 2013
  
  f8f80693
17 May, 2013 1 commit
- Created Python wrapper for Drude plugin · a9f16906
  Peter Eastman authored May 17, 2013
  
  a9f16906
03 May, 2013 1 commit
- Specified units for some new methods · c4d89122
  Peter Eastman authored May 03, 2013
  
  c4d89122
29 Apr, 2013 1 commit
- Ensure Python interpreter lock gets reacquired when an exception is thrown. · d96606e2
  Peter Eastman authored Apr 29, 2013
  
  d96606e2
22 Apr, 2013 1 commit
- Fixed bugs in serializing State from Python · 0665e20b
  Peter Eastman authored Apr 22, 2013
  
  0665e20b
17 Apr, 2013 1 commit
- Context.setState() works in Python · efa09228
  Peter Eastman authored Apr 17, 2013
  
  efa09228
08 Apr, 2013 1 commit
- Added getPeriodicBoxVolume() to State · 9b083022
  Peter Eastman authored Apr 08, 2013
  
  9b083022
25 Mar, 2013 1 commit

Cleaned up Python API for XmlSerializer. Also ensure that deserialized... · 4f911c7a

Peter Eastman authored Mar 25, 2013

Cleaned up Python API for XmlSerializer.  Also ensure that deserialized objects are returned as the correct class (see bug 1827)

4f911c7a

20 Feb, 2013 1 commit

Support for serialization of Integrator base class, and two derived classes:... · c0687411

Yutong Zhao authored Feb 20, 2013

Support for serialization of Integrator base class, and two derived classes: LangevinIntegrator and VerletIntegrator. Also added support for python serialization via a single deserializeIntegrator()

c0687411

12 Feb, 2013 1 commit
- Fixed state pickling in the python API. · 60406edd
  Yutong Zhao authored Feb 12, 2013
  
  60406edd
11 Feb, 2013 1 commit
- Fixed deserializeState interface to take in a string (so it is consistent with... · 1486a99d
  Yutong Zhao authored Feb 11, 2013
```
Fixed deserializeState interface to take in a string (so it is consistent with that of deserializeSystem)
```
  1486a99d
05 Feb, 2013 1 commit
- removed unnecessary print statements · 6371f855
  Yutong Zhao authored Feb 05, 2013
  
  6371f855
24 Jan, 2013 1 commit
- Added state serialization and deserialization support for Python · 5d4f86a4
  Yutong Zhao authored Jan 24, 2013
  
  5d4f86a4
21 Nov, 2012 1 commit
- Removed references to free energy plugin · dabb49a7
  Peter Eastman authored Nov 21, 2012
  
  dabb49a7
18 Oct, 2012 1 commit

LPW attempted bugfixes: (1) Changed unit multipliers in... · 68593ba6

Lee-Ping Wang authored Oct 18, 2012

LPW attempted bugfixes: (1) Changed unit multipliers in AmoebaVdwForce::getParticleParameters (2) Sorted vectors in exclusionLists so it agrees with atomExclusions

68593ba6

28 Sep, 2012 1 commit
- Removed the word "harmonic" from lots of places it didn't belong, including class and method names · c6ebf6e2
  Peter Eastman authored Sep 28, 2012
  
  c6ebf6e2
27 Sep, 2012 1 commit
- Major cleanup of the AMOEBA API · 1db349e5
  Peter Eastman authored Sep 27, 2012
  
  1db349e5
10 Sep, 2012 1 commit
- Release the Python global interpreter lock during expensive operations · 32d3f86d
  Peter Eastman authored Sep 10, 2012
  
  32d3f86d
29 Aug, 2012 1 commit
- Changes to work correctly with the latest version of Doxygen · 97470a7d
  Peter Eastman authored Aug 29, 2012
  
  97470a7d
28 Aug, 2012 2 commits
- Fixed formatting errors in Doxygen comments. · 16e2b1e3
  Peter Eastman authored Aug 28, 2012
  
  16e2b1e3
- Added a getForces() method to System. Also fixed some formatting errors in Doxygen comments. · 71971ba6
  Peter Eastman authored Aug 28, 2012
  
  71971ba6
20 Jun, 2012 1 commit

Added AmoebaMultipoleForce::getSystemMultipoleMoments() to get system... · 8eb6850d

Mark Friedrichs authored Jun 20, 2012

Added AmoebaMultipoleForce::getSystemMultipoleMoments() to get system multipole moments; based on TINKER subroutine moments()

8eb6850d

18 Jun, 2012 1 commit
- Return dimensionless quantities as numbers, not Quantities with unit=dimensionless. · 15a68e22
  Peter Eastman authored Jun 18, 2012
  
  15a68e22
15 Jun, 2012 1 commit
- Added code to calculate electrostatic potential given vector of grid points · e79b262b
  Mark Friedrichs authored Jun 15, 2012
  
  e79b262b
11 May, 2012 1 commit
- Checkpointing works with Python · 72f3fe31
  Peter Eastman authored May 11, 2012
  
  72f3fe31
10 May, 2012 1 commit
- Fixed errors building wrappers for CustomCompoundBondForce · 8d2074f5
  Peter Eastman authored May 10, 2012
  
  8d2074f5
04 Apr, 2012 1 commit
- Implement __copy__() and __deepcopy__() for Forces · 681ab7ff
  Peter Eastman authored Apr 04, 2012
  
  681ab7ff
30 Mar, 2012 1 commit

Use Doxygen to generate API docs for Python. This involved lots of changes... · cf4c2287

Peter Eastman authored Mar 30, 2012

Use Doxygen to generate API docs for Python.  This involved lots of changes both to Python API generation and to Doxygen doc generation.

cf4c2287