Commits · 36e01b67941cd0d0e073f67ccbaf4401658baf5b · tsoc / openmm

12 Apr, 2014 2 commits
- Rolled back one more change. · 57d3e0fc
  John Chodera (MSKCC) authored Apr 12, 2014
  
  57d3e0fc
- Undid some debug info. · 38db8fb1
  John Chodera (MSKCC) authored Apr 12, 2014
  
  38db8fb1
09 Apr, 2014 1 commit
- units on getPMEParameters · 78b466c4
  Robert McGibbon authored Apr 09, 2014
  
  78b466c4
05 Apr, 2014 1 commit
- A previous commit had changed OpenMM_headers.i to OpenMMSwigHeaders.i without... · 85b25060
  John Chodera (MSKCC) authored Apr 05, 2014
```
A previous commit had changed OpenMM_headers.i to OpenMMSwigHeaders.i without changing the corresponding include statement in OpenMM.i.
```
  85b25060
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