Commits · c6b6b8946e4e0cecfc110d31a058284b131406c2 · tsoc / openmm

14 Nov, 2014 3 commits
- Make sure the DCD file handle is closed -- do it the right way in the test. · c6b6b894
  Jason Swails authored Nov 14, 2014
```
Make sure files are appropriately closed by PDBFile()
```
  c6b6b894
- Open as binary (needed for Python 3) · a64e0db6
  Jason Swails authored Nov 14, 2014
  
  a64e0db6
- Use tempfile to make a file. · 645bf229
  Jason Swails authored Nov 14, 2014
  
  645bf229
13 Nov, 2014 2 commits
- Add a basic DCD file test. There's no DCD file _reader_, so without MDTraj we · efce20c2
  Jason Swails authored Nov 13, 2014
```
can't validate the that this object does anything more than simply write without
exceptions (i.e., we can't tell if the DCD file is actually _valid_)
```
  efce20c2
- Fix byte handling to work for both Py2 and Py3 · 842f295d
  Jason Swails authored Nov 13, 2014
  
  842f295d
12 Nov, 2014 1 commit
- Merge pull request #716 from peastman/master · 1c7d6312
  peastman authored Nov 11, 2014
```
CustomIntegrator throws an exception if variable names are ambiguous
```
  1c7d6312
11 Nov, 2014 2 commits
- CustomIntegrator throws an exception if variable names are ambiguous · ad5821ff
  peastman authored Nov 11, 2014
  
  ad5821ff
- Merge pull request #715 from mpharrigan/py3 · dbd7fd3a
  peastman authored Nov 10, 2014
```
Python 3 compatitbility
```
  dbd7fd3a
10 Nov, 2014 5 commits
- Remove buffering per @swails · 47b73dfd
  Matthew Harrigan authored Nov 10, 2014
  
  47b73dfd
- Merge pull request #714 from peastman/master · 20f00d80
  peastman authored Nov 10, 2014
```
Fixed a bug in neighbor list construction
```
  20f00d80
- Python 3 compatitbility · ea47b895
  Matthew Harrigan authored Jun 06, 2014
  
  ea47b895
- Fixed a bug in neighbor list construction · d5666536
  peastman authored Nov 10, 2014
  
  d5666536
- Merge pull request #711 from jchodera/add-packaging-scripts · 6312fe58
  peastman authored Nov 10, 2014
```
Added Linux packaging script [WIP]
```
  6312fe58
09 Nov, 2014 4 commits
- Hopefully fixed issue with Jenkins linux build script. · 4ad08011
  John Chodera (MSKCC) authored Nov 08, 2014
  
  4ad08011
- Fixing more paths in Jenkins build paths. · 93cd76b3
  John Chodera (MSKCC) authored Nov 08, 2014
  
  93cd76b3
- Tried to fix Jenkins build script Mac autodetection of version number. · 84627987
  John Chodera (MSKCC) authored Nov 08, 2014
  
  84627987
- Added relative workspace path to Jenkins build prepare scripts. · 865364db
  John Chodera (MSKCC) authored Nov 08, 2014
  
  865364db
08 Nov, 2014 17 commits
- Fixed fftw3f library path error in OS X Jenkins build script. · 609b6a51
  John Chodera (MSKCC) authored Nov 08, 2014
  
  609b6a51
- Minor updates to Jenkins prepare scripts. · cd9a442e
  John Chodera (MSKCC) authored Nov 08, 2014
  
  cd9a442e
- Updated Jenkins preparation scripts. · abf0f7ef
  John Chodera (MSKCC) authored Nov 08, 2014
  
  abf0f7ef
- Fixed some path errors with Jenkins build scripts, and added preparation scripts. · db166090
  John Chodera (MSKCC) authored Nov 08, 2014
  
  db166090
- Updated Jenkins build scripts to also build docs. · 438463ed
  John Chodera (MSKCC) authored Nov 08, 2014
  
  438463ed
- More updates to OS X Jenkins build script. · 8e778c6f
  John Chodera (MSKCC) authored Nov 08, 2014
  
  8e778c6f
- Updated OSX build/package scripts for Jenkins. · 4d33ed56
  John Chodera (MSKCC) authored Nov 08, 2014
  
  4d33ed56
- Added miniconda/bin to path for automated build scripts. · 0abd720e
  John Chodera (MSKCC) authored Nov 08, 2014
  
  0abd720e
- Fixed python path for automated build script. · db343579
  John Chodera (MSKCC) authored Nov 08, 2014
  
  db343579
- Minor fix to build script for automated packaging. · 0198503f
  John Chodera (MSKCC) authored Nov 08, 2014
  
  0198503f
- Updated build script for packaging with Linux. · 4e9405a6
  John Chodera (MSKCC) authored Nov 08, 2014
  
  4e9405a6
- Added first drafts of OS X build and packaging scripts. · 81bdf03a
  John Chodera (MSKCC) authored Nov 07, 2014
  
  81bdf03a
- Version number in Linux packaging script is now extracted from CMakeCache.txt (via @peastman). · 3fecf857
  John Chodera (MSKCC) authored Nov 07, 2014
  
  3fecf857
- Made Linux build script executable. · dda50ec8
  John Chodera (MSKCC) authored Nov 07, 2014
  
  dda50ec8
- Added draft build script. · 4b2487f3
  John Chodera (MSKCC) authored Nov 07, 2014
  
  4b2487f3
- Changed Linux packaging script to executable. · 71220e6e
  John Chodera (MSKCC) authored Nov 07, 2014
  
  71220e6e
- Added Linux packaging script. · be7120e4
  John Chodera (MSKCC) authored Nov 07, 2014
  
  be7120e4
07 Nov, 2014 6 commits
- Merge pull request #709 from kyleabeauchamp/removevm · bf0420d2
  peastman authored Nov 07, 2014
```
Removed virtual machine.
```
  bf0420d2
- Removed virtual machine. · ea5f9ee7
  kyleabeauchamp authored Nov 07, 2014
  
  ea5f9ee7
- Merge pull request #706 from peastman/pdbx · 9e10769a
  peastman authored Nov 06, 2014
```
Bug fixes and improvements to PDBxFile
```
  9e10769a
- Merge pull request #705 from peastman/multigpu · 51fc7a1e
  peastman authored Nov 06, 2014
```
Further improvements to multi-GPU scaling
```
  51fc7a1e
- Bug fixes and improvements to PDBxFile · 160c1cda
  peastman authored Nov 06, 2014
  
  160c1cda
- Further improvements to multi-GPU scaling · 8f12d8fc
  peastman authored Nov 06, 2014
  
  8f12d8fc