Commits · 6734f66d8443822f52fdfd7b8e6e720aafe18c41 · tsoc / openmm

02 Apr, 2014 1 commit
- Added getMolecules() to swigInputConfig.py · 0285f162
  peastman authored Apr 02, 2014
  
  0285f162
27 Mar, 2014 2 commits
- create/load both working · 40b969f2
  Robert McGibbon authored Mar 27, 2014
  
  40b969f2
- Get it working · 67878bab
  Robert McGibbon authored Mar 27, 2014
  
  67878bab
13 Mar, 2014 1 commit
- Fixed Python API for RPMDIntegrator::getTotalEnergy() · efbcb899
  peastman authored Mar 13, 2014
  
  efbcb899
31 Jan, 2014 1 commit
- Renamed methods for dealing with TabulatedFunctions to avoid problems in... · 75a04e7f
  peastman authored Jan 31, 2014
```
Renamed methods for dealing with TabulatedFunctions to avoid problems in wrapper APIs.  Also fixed a few bugs.
```
  75a04e7f
30 Jan, 2014 1 commit
- Fixed errors in wrapper generation related to TabulatedFunctions · f7e5492d
  peastman authored Jan 30, 2014
  
  f7e5492d
28 Jan, 2014 1 commit
- Also catch ValueError in _is_string. Fix indentation to be consistent (5 spaces · 9cdf9f3c
  Jason Swails authored Jan 28, 2014
```
to 4 -- this would be a SyntaxError in Python3).
```
  9cdf9f3c
22 Jan, 2014 1 commit
- Fixed errors in wrapper generation when using Visual Studio 2010 · 4f339321
  peastman authored Jan 22, 2014
  
  4f339321
08 Jan, 2014 1 commit
- Fixed lots of compilation errors on Windows · 72e81e04
  Peter Eastman authored Jan 08, 2014
  
  72e81e04
13 Dec, 2013 1 commit
- Minor fix to Python wrappers · 0a4ffa8b
  peastman authored Dec 13, 2013
  
  0a4ffa8b
30 Oct, 2013 1 commit
- Skip all /internal directories when building Python wrappers. This allows the... · 521f61ef
  peastman authored Oct 30, 2013
```
Skip all /internal directories when building Python wrappers.  This allows the configuration file to be simplified.
```
  521f61ef
29 Oct, 2013 1 commit
- typo · 6073a3bb
  Robert McGibbon authored Oct 29, 2013
  
  6073a3bb
25 Oct, 2013 1 commit
- Fixed errors in Python wrapping of AmoebaMultipoleForce · 0be0772b
  peastman authored Oct 24, 2013
  
  0be0772b
23 Oct, 2013 1 commit
- Fixed an error in generating Python wrappers · cf6ca0ac
  peastman authored Oct 23, 2013
  
  cf6ca0ac
09 Sep, 2013 2 commits
- Fixed compilation errors on some platforms · a1c0f183
  peastman authored Sep 09, 2013
  
  a1c0f183
- Handle exceptions correctly inside getState() · acce09a5
  peastman authored Sep 09, 2013
  
  acce09a5
19 Aug, 2013 1 commit
- Fixed deserialization error caused by SWIG not setting the object ownership flag (see bug 1902) · b4b121bf
  peastman authored Aug 19, 2013
  
  b4b121bf
07 Aug, 2013 1 commit
- Fixed Python API for CustomNonbondedForce.addInteractionGroup() · 5aebb617
  peastman authored Aug 07, 2013
  
  5aebb617
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