Commits · 40a9d051e5fbcf76f60054196a8ff76cd48bbffb · tsoc / openmm

04 Aug, 2019 1 commit

Fixed docs for colon/semicolon separated paths · 40a9d051

Liz Decolvenaere authored Aug 03, 2019

Fixed the documentation. I should probably go add commentary in a README or something denoting that OPENMM_PLUGIN_DIR can take :'s.

40a9d051

01 Aug, 2019 8 commits
- Removing unnecessary sstream import and adding new commentary on loadPluginsFromDirectory() · 62cf58b8
  Elizabeth authored Aug 01, 2019
  
  62cf58b8
- Merge branch 'master' of github.com:pandegroup/openmm · dd027667
  Elizabeth authored Aug 01, 2019
  
  dd027667
- Merge pull request #2357 from peastman/psfbox · 2ff59259
  peastman authored Aug 01, 2019
```
Improved API for setting periodic box vectors in CharmmPsfFile
```
  2ff59259
- Support for multiple paths in OPENMM_PLUGIN_DIR · 38f4aedb
  Elizabeth authored Aug 01, 2019
  
  38f4aedb
- Improved API for setting periodic box vectors in CharmmPsfFile · 202be04d
  peastman authored Aug 01, 2019
  
  202be04d
- Merge pull request #2356 from peastman/autoclear · 37d4b472
  peastman authored Aug 01, 2019
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Fixed error related to autoclear buffers on OpenCL
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  37d4b472
- Fixed error related to autoclear buffers on OpenCL · d0d66f30
  peastman authored Aug 01, 2019
  
  d0d66f30
- Merge pull request #2355 from peastman/insertion · 30d72a5c
  peastman authored Aug 01, 2019
```
Fixed errors with residue insertion codes
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  30d72a5c
31 Jul, 2019 3 commits
- Fixed errors with residue insertion codes · 5c8644d8
  peastman authored Jul 31, 2019
  
  5c8644d8
- Merge pull request #2350 from swails/bugfix/2348 · a93a74de
  peastman authored Jul 31, 2019
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Don't parse resid
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  a93a74de
- Merge pull request #2352 from peastman/sampling · 2e86184b
  peastman authored Jul 31, 2019
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Added simulated tempering and metadynamics scripts
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  2e86184b
30 Jul, 2019 2 commits
- Fixed error on Windows · 78804789
  peastman authored Jul 30, 2019
  
  78804789
- Fixed error on Python 2.7 · 5e671019
  peastman authored Jul 30, 2019
  
  5e671019
29 Jul, 2019 3 commits
- Made test case more robust · 09cac167
  peastman authored Jul 29, 2019
  
  09cac167
- Removed unnecessary imports that were causing errors · 5274e2d0
  peastman authored Jul 29, 2019
  
  5274e2d0
- Added description of enhanced sampling methods to manual · c3d58d2d
  peastman authored Jul 29, 2019
  
  c3d58d2d
21 Jul, 2019 1 commit
- Don't parse resid, since we don't do anything with it anyway and it is not... · f3028508
  Jason Swails authored Jul 21, 2019
```
Don't parse resid, since we don't do anything with it anyway and it is not required to be an integer.
```
  f3028508
12 Jul, 2019 4 commits
- Added test case for simulated tempering · 63b78261
  peastman authored Jul 12, 2019
  
  63b78261
- Added simulated tempering and metadynamics classes · e8a72716
  peastman authored Jul 12, 2019
  
  e8a72716
- Merge pull request #2345 from peastman/vagrant · ec5f7a18
  peastman authored Jul 12, 2019
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Updates to Vagrant VM for building 7.4
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  ec5f7a18
- Updates to Vagrant VM for building 7.4 · af0e4d48
  peastman authored Jul 12, 2019
  
  af0e4d48
05 Jul, 2019 4 commits
- Merge pull request #2341 from peastman/appveyor · ade03d02
  peastman authored Jul 05, 2019
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Trying to get appveyor working again
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  ade03d02
- Trying to get appveyor working again · e85b2b7f
  peastman authored Jul 05, 2019
  
  e85b2b7f
- Merge pull request #2340 from peastman/numpy · 686e68dc
  peastman authored Jul 05, 2019
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Optimized conversion of 1D Numpy array to C++ vector<double>
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  686e68dc
- Optimized conversion of 1D Numpy array to C++ vector<double> · 71b24fad
  peastman authored Jul 05, 2019
  
  71b24fad
01 Jul, 2019 2 commits
- Merge pull request #2336 from peastman/apoa1 · b9a1bee6
  peastman authored Jul 01, 2019
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Install apoa1.pdb
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  b9a1bee6
- Install apoa1.pdb · 99f8c2c1
  peastman authored Jul 01, 2019
  
  99f8c2c1
28 Jun, 2019 1 commit
- Merge pull request #2332 from peastman/energies · 493a2287
  peastman authored Jun 28, 2019
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Fixed bug in CustomIntegrator
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  493a2287
27 Jun, 2019 1 commit
- Fixed bug in CustomIntegrator · 9695c4cf
  Peter Eastman authored Jun 27, 2019
  
  9695c4cf
24 Jun, 2019 2 commits
- Merge pull request #2328 from peastman/offset · a351c396
  peastman authored Jun 24, 2019
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Fixed error applying parameter offsets with CPU platform
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  a351c396
- Fixed error applying parameter offsets with CPU platform · 35b7189c
  Peter Eastman authored Jun 24, 2019
  
  35b7189c
21 Jun, 2019 2 commits
- Merge pull request #2326 from peastman/ppc · d5905f89
  peastman authored Jun 21, 2019
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Fixed error on PPC
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  d5905f89
- Fixed error on PPC · 204a1dcc
  peastman authored Jun 21, 2019
  
  204a1dcc
16 Jun, 2019 3 commits
- Merge pull request #2317 from jing-huang/master · 6e073b48
  peastman authored Jun 16, 2019
```
Support CHARMM psf that contains colinear type of lonepair.
```
  6e073b48
- Correct the way to compare vector and to do assertAlmostEqual rather than assertEqual. · 75bedabe
  huangj authored Jun 16, 2019
  
  75bedabe
- Specify the .rtf files to be copied from source to staging area. · 3d04a92e
  Jing Huang authored Jun 16, 2019
  
  3d04a92e
15 Jun, 2019 2 commits
- Merge pull request #2322 from peastman/cv · 325fead1
  peastman authored Jun 15, 2019
```
CustomCVForce applies ForceInfos from inner context to the outer one
```
  325fead1
- Add a test case for the colinear lonepair facility in CHARMM psf parser. · 95711b88
  huangj authored Jun 16, 2019
  
  95711b88
14 Jun, 2019 1 commit
- CustomCVForce applies ForceInfos from inner context to the outer one · ab92c8ed
  Peter Eastman authored Jun 14, 2019
  
  ab92c8ed