Commits · dd85d9e00b3efe6dbe360843f8bd7c88bb883cc9 · tsoc / openmm · GitLab

12 Mar, 2020 1 commit
- setVelocitiesToTemperature() applies offset for leapfrog integrators · b815ce03
  peastman authored Mar 12, 2020
  
  b815ce03
28 Feb, 2020 1 commit
- Attempting to get more info from Jenkins · 58d2619e
  Andy Simmonett authored Feb 28, 2020
  
  58d2619e
27 Feb, 2020 7 commits
- Rebase code and update BAOAB naming · b1a8d792
  Andy Simmonett authored Feb 27, 2020
  
  b1a8d792
- Loosen temperature check criteria in DrudeNoseHoover tests · dc5a043c
  Andy Simmonett authored Jan 23, 2020
  
  dc5a043c
- Fix precision issues in Drude tests · cc6a0ac8
  Andy Simmonett authored Jan 22, 2020
  
  cc6a0ac8
- Reduce threshold for DrudeForce test in mixed/single precision · c1df0025
  Andy Simmonett authored Jan 22, 2020
  
  c1df0025
- Clean up Drude Nose Hoover test · ecbd2066
  Andy Simmonett authored Jan 22, 2020
  
  ecbd2066
- Add initial temperature Drude tests · ae978238
  Andy Simmonett authored Jan 21, 2020
  
  ae978238
- Consolidate Drude platform tests · 4a0d763c
  Andy Simmonett authored Jan 16, 2020
  
  4a0d763c
20 Dec, 2019 1 commit
- Clean up Drude NHC test · 44dca26d
  Andy Simmonett authored Dec 20, 2019
  
  44dca26d
11 Dec, 2019 1 commit
- Remove short run Drude test · d6fe5f61
  Andy Simmonett authored Dec 11, 2019
  
  d6fe5f61
04 Dec, 2019 1 commit
- Fix to test tolerance and superfluous loop · 1fea6058
  Andy Simmonett authored Dec 04, 2019
  
  1fea6058
02 Dec, 2019 1 commit
- Fix Nose Hoover tests to perform more meaningful comparison and checkpoint testing · c0f7ca70
  Andy Simmonett authored Dec 02, 2019
  
  c0f7ca70
15 Nov, 2019 1 commit
- Apply more cleanup after last review round. · 79ed6274
  Andy Simmonett authored Nov 15, 2019
  
  79ed6274
12 Nov, 2019 2 commits
- Add extra test to compare DrudeNoseHoover across platforms · 529bf0f2
  Andy Simmonett authored Nov 12, 2019
  
  529bf0f2
- Add CUDA and OpenCL hardwall constraints and Drude integration with serialization · 7f1dd6a3
  Andy Simmonett authored Nov 12, 2019
  
  7f1dd6a3
07 Nov, 2019 1 commit
- Fix reference pair integrator, implement hardwall constraint with test · 512328b2
  Andy Simmonett authored Nov 07, 2019
  
  512328b2
04 Nov, 2019 1 commit
- Small fix for travis, make NHC public and add serialization code · 5cef29ce
  Andy Simmonett authored Nov 04, 2019
  
  5cef29ce
24 Oct, 2019 4 commits
- Apply changes suggested during review · 80e1b66f
  Andy Simmonett authored Oct 24, 2019
  
  80e1b66f
- Remove system from NHC constructor · cf1d38d8
  Andy Simmonett authored Oct 24, 2019
  
  cf1d38d8
- Correct CUDA NHC implementation · cca3e11a
  Andy Simmonett authored Aug 27, 2019
  
  cca3e11a
- Start implementing changes from review - CUDA broken · 50efef13
  Andy Simmonett authored Aug 14, 2019
  
  50efef13