Commits · 4442c09503c16634e062819587469335e1dc3f2d · tsoc / openmm

"vscode:/vscode.git/clone" did not exist on "53f03e6a68923473e33bbffbfa513904a61a8caa"

17 Mar, 2020 3 commits
- Merge pull request #2598 from z-gong/psf · 4442c095
  peastman authored Mar 17, 2020
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bug fix for handling constraints and rigidWater in CharmmPsfFile
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  4442c095
- use assertEqual on sorted list instead of assertCountEqual · d47c51b9
  Zheng Gong authored Mar 17, 2020
  
  d47c51b9
- add test case for constraints and rigidWater in CharmmPsfFile · 91920ef4
  Zheng Gong authored Mar 17, 2020
  
  91920ef4
16 Mar, 2020 1 commit
- bug fix for constraints and rigidWater in CharmmPsfFile · 0c646ace
  Zheng Gong authored Mar 16, 2020
  
  0c646ace
12 Mar, 2020 2 commits
- Merge pull request #2595 from peastman/velocities · dd85d9e0
  peastman authored Mar 12, 2020
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setVelocitiesToTemperature() applies offset for leapfrog integrators
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  dd85d9e0
- setVelocitiesToTemperature() applies offset for leapfrog integrators · b815ce03
  peastman authored Mar 12, 2020
  
  b815ce03
11 Mar, 2020 3 commits
- Merge pull request #2594 from peastman/dimertest · 7398e5a3
  peastman authored Mar 11, 2020
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Made a test case more reliable
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  7398e5a3
- Made a test case more reliable · 32e7dcf3
  peastman authored Mar 11, 2020
  
  32e7dcf3
- Merge pull request #2518 from andysim/inittemp · c5c0348a
  peastman authored Mar 11, 2020
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Modify temperature initialization mechanism
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  c5c0348a
10 Mar, 2020 3 commits
- Merge pull request #2338 from tristanic/master · ef02e48d
  peastman authored Mar 10, 2020
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Allow ForceField to add custom prefix to templates when loading XML files
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  ef02e48d
- Merge pull request #2592 from peastman/dlopen · 9ef98fd3
  peastman authored Mar 10, 2020
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Fix error loading CPU PME on Mac
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  9ef98fd3
- Fix error loading CPU PME on Mac · 219361da
  peastman authored Mar 10, 2020
  
  219361da
06 Mar, 2020 2 commits
- Merge pull request #2589 from peastman/runtime · d510e164
  peastman authored Mar 06, 2020
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Prefer runtime compiler over nvcc
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  d510e164
- Prefer runtime compiler over nvcc · 175b74bf
  Peter Eastman authored Mar 05, 2020
  
  175b74bf
04 Mar, 2020 4 commits
- Merge pull request #2527 from andysim/nhcommon · ca4c03c3
  peastman authored Mar 04, 2020
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Convert Nose Hoover integrator to Common plaform
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  ca4c03c3
- Merge pull request #2587 from tristanic/rtld_local · d169badc
  peastman authored Mar 04, 2020
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Switched dlopen flag from RTLD_GLOBAL to RTLD_LOCAL
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  d169badc
- Switched dlopen flag from RTLD_GLOBAL to RTLD_LOCAL · cbdb2736
  tic20 authored Mar 04, 2020
  
  cbdb2736
- Merge https://github.com/openmm/openmm · 5a06df78
  tic20 authored Mar 04, 2020
  
  5a06df78
28 Feb, 2020 6 commits
- Response to an excellent catch by @peastman · 2270a28a
  Andy Simmonett authored Feb 28, 2020
  
  2270a28a
- Attempting to get more info from Jenkins · 58d2619e
  Andy Simmonett authored Feb 28, 2020
  
  58d2619e
- Attempt to apply KE computation optimization and corresponding fix from #2524 · 90f0d823
  Andy Simmonett authored Feb 27, 2020
  
  90f0d823
- Remove OpenCL kernels · 61a248ca
  Andy Simmonett authored Feb 27, 2020
  
  61a248ca
- Remove CUDA kernels · 5adf0871
  Andy Simmonett authored Feb 27, 2020
  
  5adf0871
- Fix Drude NHC for common platform · a141f79e
  Andy Simmonett authored Feb 27, 2020
  
  a141f79e
27 Feb, 2020 15 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 Drude integrator units in API wrappers · ac37b2e7
  Andy Simmonett authored Jan 23, 2020
  
  ac37b2e7
- Fix precision issues in Drude tests · cc6a0ac8
  Andy Simmonett authored Jan 22, 2020
  
  cc6a0ac8
- Update drudeintegrator.h comments · 012f6eb4
  Andy Simmonett authored Jan 22, 2020
  
  012f6eb4
- 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
- Add helper code to set Drude temperatures, clean up common functionality · 5658bac6
  Andy Simmonett authored Jan 21, 2020
  
  5658bac6
- First steps towards DrudeIntegrator base class · 9f06b047
  Andy Simmonett authored Jan 20, 2020
  
  9f06b047
- Consolidate Drude platform tests · 4a0d763c
  Andy Simmonett authored Jan 16, 2020
  
  4a0d763c
- Fix small bug in Drude velocity assignment · 19914cd4
  Andy Simmonett authored Jan 16, 2020
  
  19914cd4
- Init Drude velocities (relative temp is bad currently) · 456d880f
  Andy Simmonett authored Jan 15, 2020
  
  456d880f
- Delegate temperature initialization to integrators · 6eb9c4f3
  Andy Simmonett authored Jan 09, 2020
  
  6eb9c4f3
- Fix common NHC thermostat. Drude still broken · 0bc5c22e
  Andy Simmonett authored Feb 27, 2020
  
  0bc5c22e
26 Feb, 2020 1 commit
- Merge pull request #2580 from peastman/platformindex · a9223eea
  peastman authored Feb 26, 2020
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Improved error checking when specifying an OpenCL device
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  a9223eea