Commits · a2ab823f0c6c3515bc7c00d0c98e20537707e502 · tsoc / openmm

30 Aug, 2019 1 commit
- Tweak the build pipeline and scripts · a2ab823f
  Jason Swails authored Aug 30, 2019
  
  a2ab823f
29 Aug, 2019 2 commits
- Do not hog an executor when it's not necessary · d0ff650a
  Jason Swails authored Aug 29, 2019
  
  d0ff650a
- Update docker configurations · ca3b526c
  Jason Swails authored Aug 29, 2019
  
  ca3b526c
27 Aug, 2019 1 commit
- Merge branch 'master' into feature/cuda-docker · c82a8dca
  Jason Swails authored Aug 27, 2019
  
  c82a8dca
21 Aug, 2019 2 commits
- Merge pull request #2376 from peastman/methodmap · b71e92d9
  peastman authored Aug 21, 2019
```
Force generators that don't use PME still accept it as a nonbonded method
```
  b71e92d9
- Force generators that don't use PME still accept it as a nonbonded method · 4b0ac471
  peastman authored Aug 21, 2019
  
  4b0ac471
20 Aug, 2019 2 commits
- Merge pull request #2374 from Olllom/dcdfix · bc821ce1
  peastman authored Aug 20, 2019
```
set currentStep in DCDReporter
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  bc821ce1
- set currentStep in DCDReporter · a8846c09
  Andreas Krämer authored Aug 20, 2019
  
  a8846c09
15 Aug, 2019 1 commit
- Merge pull request #2371 from peastman/docs · 3e532275
  peastman authored Aug 14, 2019
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Updated CUDA versions listed in manual
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  3e532275
14 Aug, 2019 1 commit
- Updated CUDA versions listed in manual · f8df7217
  peastman authored Aug 14, 2019
  
  f8df7217
12 Aug, 2019 3 commits
- Merge pull request #2368 from peastman/select · a34bb184
  peastman authored Aug 12, 2019
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Improved robustness of custom GB forces
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  a34bb184
- Improved robustness of custom GB forces · c2153753
  peastman authored Aug 12, 2019
  
  c2153753
- Merge pull request #2367 from peastman/navi · 3c5d19f8
  peastman authored Aug 12, 2019
```
Fixed errors on Navi GPUs
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  3c5d19f8
09 Aug, 2019 2 commits
- Fixed errors on Navi GPUs · f5cdb0c0
  Peter Eastman authored Aug 09, 2019
  
  f5cdb0c0
- Merge pull request #2359 from Olllom/charmmfixes · 0153fa3b
  peastman authored Aug 08, 2019
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Fixes for #2353
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  0153fa3b
08 Aug, 2019 3 commits
- Changed forcefield to not use dispersion corrections for CHARMM · b0dacea0
  Andreas Krämer authored Aug 08, 2019
  
  b0dacea0
- Merge pull request #2365 from peastman/readme · ac8db940
  peastman authored Aug 08, 2019
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Updated some links for changed organization
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  ac8db940
- Updated some links for changed organization · d3f9e222
  peastman authored Aug 08, 2019
  
  d3f9e222
06 Aug, 2019 7 commits
- Merge pull request #2363 from peastman/radius · 3fe1d32b
  peastman authored Aug 06, 2019
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Fixed Bondi radius for Cl
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  3fe1d32b
- Merge pull request #2362 from j-wags/fix_2360 · fb8c80ad
  peastman authored Aug 06, 2019
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Fix 2360
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  fb8c80ad
- Fixed Bondi radius for Cl · 04436ceb
  peastman authored Aug 06, 2019
  
  04436ceb
- Fix whitespace · beb977ae
  Jeff Wagner authored Aug 06, 2019
  
  beb977ae
- Add test that SA energy=0 when gbsaModel is None · 501fcca4
  Jeff Wagner authored Aug 06, 2019
  
  501fcca4
- set SA energy to 0 if GBSAOBCForce is made w SA=None · 74ef3fee
  Jeff Wagner authored Aug 06, 2019
  
  74ef3fee
- fixes for python2 and forcefield class · 1d3804df
  Andreas Krämer authored Aug 06, 2019
  
  1d3804df
05 Aug, 2019 2 commits
- recalculated CHARMM energies for Drude and NBFIX tests · 4c9bb3de
  Andreas Krämer authored Aug 05, 2019
  
  4c9bb3de
- Merge pull request #2354 from peastman/support · bf7aee53
  peastman authored Aug 05, 2019
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Added CONTRIBUTING and SUPPORT files
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  bf7aee53
04 Aug, 2019 2 commits
- Merge pull request #2358 from tallakahath/master · fa43cfd7
  peastman authored Aug 03, 2019
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Support for multiple paths in OPENMM_PLUGIN_DIR
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  fa43cfd7
- 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
03 Aug, 2019 3 commits
- removed old comment · 7719f4aa
  Andreas Krämer authored Aug 03, 2019
  
  7719f4aa
- Merge branch 'master' into charmmfixes · 04042076
  Andreas Krämer authored Aug 02, 2019
  
  04042076
- Throw PSF warning only in serious cases · d59f19e4
  Andreas Krämer authored Aug 02, 2019
```
when the number of molecules does not agree
with the number of holders.
```
  d59f19e4
02 Aug, 2019 2 commits
- added fixes for issue #2353 · f38da875
  Andreas Krämer authored Aug 02, 2019
  
  f38da875
- added broken tests for issue #2353 · 59dfbc18
  Andreas Krämer authored Aug 02, 2019
  
  59dfbc18
01 Aug, 2019 6 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
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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
- Added link to documentation about creating pull requests · 56dab8e5
  peastman authored Aug 01, 2019
  
  56dab8e5