Commits · v2021-beta1 · Annajiat Alim Rasel / GROMACS

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Oct 20, 2020
- GROMACS 2021 first beta release · d4501edb
  Paul Bauer authored Oct 20, 2020
  View commits for tag v2021-beta1 v2021-beta1
  d4501edb
- Revert "GROMACS 2021 first beta release" · 3271c4ef
  Paul Bauer authored Oct 20, 2020
  3271c4ef
- GROMACS 2021 first beta release · 6e84b715
  Paul Bauer authored Oct 20, 2020
  6e84b715
Oct 19, 2020
- Add release highlights · 5b855d75
  Paul Bauer authored Oct 19, 2020
  5b855d75
- Revert "Add muparser and CMake handling" · 4bfdcf2c
  Paul Bauer authored Oct 19, 2020
  4bfdcf2c
- Fix random doxygen warnings and typos · c3734e43
  Andrey Alekseenko authored Oct 16, 2020
  c3734e43
- New Twitter-based quote · 09d833d4
  Erik Lindahl authored Oct 17, 2020 and Paul Bauer committed Oct 19, 2020
  
  09d833d4
- Halo exchange unit test for pre-existing CPU codepath · 3e0e974e
  Alan Gray authored Oct 19, 2020 and Paul Bauer committed Oct 19, 2020
  3e0e974e
Oct 18, 2020
- Enable MSVC and MacOSX testing on Github · df5950b9
  Paul Bauer authored Oct 18, 2020 and Mark Abraham committed Oct 18, 2020
  df5950b9
Oct 16, 2020
- When loading AWH user data do not convolve the bias along FEP dims. · 9c157fac
  Magnus Lundborg authored Oct 15, 2020 and Paul Bauer committed Oct 16, 2020
  9c157fac
- Fix for force copy dependency of GPU force reduction · 0814bac4
  Alan Gray authored Oct 16, 2020 and Artem Zhmurov committed Oct 16, 2020
  0814bac4
- Fixes for clang 11 · 476cfeb2
  Mark Abraham authored Oct 16, 2020 and Paul Bauer committed Oct 16, 2020
  476cfeb2
Oct 15, 2020
- Increase tolerances for NBlibTest.SpcMethanolForcesAreCorrect test · c73fe046
  Andrey Alekseenko authored Oct 14, 2020 and Paul Bauer committed Oct 15, 2020
  
  c73fe046
Oct 14, 2020
- Add static constexpr members to naming style guide · 81004ebf
  Andrey Alekseenko authored Oct 14, 2020
  81004ebf
- Fix compilation with MSVC · fb7e74e2
  Mark Abraham authored Oct 09, 2020
  
  fb7e74e2
- Fix string interpolation error · 4e25e8b1
  Mark Abraham authored Oct 14, 2020
  4e25e8b1
- Fix bonded tests · 3260e7d1
  Mark Abraham authored Oct 14, 2020 and Paul Bauer committed Oct 14, 2020
  3260e7d1
- Revert "CUDA nightly fail: Dirty hack" · 51cb3a47
  Andrey Alekseenko authored Oct 14, 2020 and Paul Bauer committed Oct 14, 2020
  51cb3a47
Oct 13, 2020
- Fix segfault in pull reading · e6a3a331
  Joe Jordan authored Oct 13, 2020 and Paul Bauer committed Oct 13, 2020
  e6a3a331
- Do not validate build for external source management · 695591b3
  Paul Bauer authored Oct 13, 2020 and Joe Jordan committed Oct 13, 2020
  695591b3
Oct 12, 2020
- Fix nblib flags · 7542fd89
  Gilles Gouaillardet authored Oct 12, 2020 and Mark Abraham committed Oct 12, 2020
  7542fd89
- Fix the seeding of PRNG when it is used instead of RG · 0d3aee68
  Artem Zhmurov authored Oct 12, 2020 and Mark Abraham committed Oct 12, 2020
  0d3aee68
Oct 09, 2020
- Fix NBLIB CMake error message · 08ffec3c
  Szilárd Páll authored Oct 09, 2020
  08ffec3c
- api/nblib/tests/integrator.cpp: Minor changes · 1f4545ba
  Andrey Alekseenko authored Oct 09, 2020 and Paul Bauer committed Oct 09, 2020
  1f4545ba
- Cool quote picking can freeze when hardware random number generation is not working · 34918433
  Artem Zhmurov authored Oct 09, 2020 and Paul Bauer committed Oct 09, 2020
  34918433
- Try to fix the nightly clang-tidy-9 build · ac216100
  Andrey Alekseenko authored Oct 09, 2020 and Artem Zhmurov committed Oct 09, 2020
  ac216100
- Add MTS support for pull and AWH · 457e3d82
  Berk Hess authored Oct 09, 2020
  457e3d82
- Remove dysfunctional QMMM interface pt5 · 1dc63250
  Christian Blau authored Oct 09, 2020 and Paul Bauer committed Oct 09, 2020
  1dc63250
- Remove under the hood editing of pdb files · b884da99
  Paul Bauer authored Oct 09, 2020
  b884da99
- AWH: Remove random term from FEP tests · 62fd07ed
  Magnus Lundborg authored Sep 21, 2020 and Mark Abraham committed Oct 09, 2020
  62fd07ed
Oct 08, 2020
- Clarify the GMX_BUILD_MDRUN_ONLY full testing instructions. · 2caf0835
  M. Eric Irrgang authored Oct 08, 2020 and Mark Abraham committed Oct 08, 2020
  2caf0835
- NBlibTest/IntegratorWorks: Initialize x's and v's · c76568dc
  Andrey Alekseenko authored Oct 08, 2020
  c76568dc
- Add explicit types to NB kernel type enums · ee136128
  Andrey Alekseenko authored Oct 08, 2020 and Artem Zhmurov committed Oct 08, 2020
  ee136128
- Set CUDA hardware constants for CC 7.5, 8.6 · c76cb6cf
  Andrey Alekseenko authored Oct 07, 2020 and Artem Zhmurov committed Oct 08, 2020
  c76cb6cf
- Device management: Add SYCL GpuEventSynchronizer · f93d602c
  Andrey Alekseenko authored Oct 08, 2020 and Artem Zhmurov committed Oct 08, 2020
  
  f93d602c
- Activate SYCL build on CI · fd239bf9
  Andrey Alekseenko authored Oct 08, 2020 and Mark Abraham committed Oct 08, 2020
  
  fd239bf9
- Add Andrey Alekseenko to the list of authors · beae8b0f
  Artem Zhmurov authored Oct 07, 2020 and Magnus Lundborg committed Oct 08, 2020
  
  beae8b0f
Oct 07, 2020
- Add GpuRegionTimer for SYCL · 7a0d3760
  Andrey Alekseenko authored Oct 01, 2020 and Artem Zhmurov committed Oct 07, 2020
  
  7a0d3760
- New release, new quotes! · 7e25948c
  Erik Lindahl authored Oct 07, 2020 and Artem Zhmurov committed Oct 07, 2020
  
  7e25948c
- Update to oneAPI beta09 · 19207b24
  Mark Abraham authored Oct 07, 2020
  
  19207b24