Commits · master · Aishwarya Vijayakumar / GROMACS

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May 21, 2021
- Introduce frequency for CompositeSimulatorElement · 44f6474f
  Pascal Merz authored Sep 07, 2020 and Artem Zhmurov committed May 21, 2021
  44f6474f
- Workaround for a hipSYCL assertion error · 01aa9007
  Szilárd Páll authored May 21, 2021 and Paul Bauer committed May 21, 2021
  
  01aa9007
May 20, 2021
- Localize variables in gmx_pme_do · 8d231752
  Joe Jordan authored May 20, 2021 and Andrey Alekseenko committed May 20, 2021
  
  8d231752
- Remove GPU update restriction for replica exchange · 29c336cd
  Alan Gray authored May 18, 2021
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- Use MessageStringCollector class to construct error messages · a50ee477
  Artem Zhmurov authored May 20, 2021 and Paul Bauer committed May 20, 2021
  
  a50ee477
- Disable ArrayRefDeathTests when building without assertions · d61c2e18
  Paul Bauer authored May 20, 2021 and Andrey Alekseenko committed May 20, 2021
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- Remove inputrec from do_ewald · 037839d0
  Joe Jordan authored May 19, 2021 and Paul Bauer committed May 20, 2021
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- Localize variables in ewald_LRcorrection · 18d5aaf8
  Joe Jordan authored May 20, 2021
  
  18d5aaf8
May 19, 2021
- Fix clang-format · 84af8a58
  Artem Zhmurov authored May 19, 2021 and Andrey Alekseenko committed May 19, 2021
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- Support GPU update without constraints · 52e49dff
  Andrey Alekseenko authored May 19, 2021 and Artem Zhmurov committed May 19, 2021
  
  52e49dff
- Make TrotterSequence enum class · e3aaab14
  Joe Jordan authored May 17, 2021 and Joe Jordan committed May 19, 2021
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- Clean up some headers in mdlib · 3ac57b49
  Joe Jordan authored May 19, 2021
  
  3ac57b49
- Remove forcerec and inputrec from ewald_LRcorrection · 6fcfe25d
  Joe Jordan authored May 18, 2021 and Joe Jordan committed May 19, 2021
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- Add nullptr check in ArrayRef from array construction · d99735c0
  Paul Bauer authored May 19, 2021
  
  d99735c0
- Make common Leap-Frog device code backend-agnostic · 47370908
  Artem Zhmurov authored May 19, 2021
  
  47370908
- Remove forcerec from ewald_charge_correction · 6e39e4b9
  Joe Jordan authored May 18, 2021 and Paul Bauer committed May 19, 2021
  6e39e4b9
May 18, 2021
- Fix CMake 3.20 warnings when compiling with IntelLLVM · e715bfda
  Andrey Alekseenko authored May 18, 2021
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- Remove unused StatisticsStatus values · 6ec86f5b
  Andrey Alekseenko authored May 18, 2021
  6ec86f5b
- Fix several doxygen errors · b3b5ed6f
  Joe Jordan authored May 18, 2021 and Paul Bauer committed May 18, 2021
  
  b3b5ed6f
May 17, 2021
- Move the stub for X buffer ops into OpenCL · fa2e8ef0
  Artem Zhmurov authored May 17, 2021 and Paul Bauer committed May 17, 2021
  
  fa2e8ef0
- Refactor gmx_reverse_top_t · c1793974
  Mark Abraham authored May 14, 2021 and Paul Bauer committed May 17, 2021
  c1793974
- Make NBNXM force getter available in all backends · 4a6e2ffd
  Artem Zhmurov authored May 17, 2021
  
  4a6e2ffd
May 15, 2021
- Use InheritParentConfig: true in clang-tidy files · 7d4468a0
  Paul Bauer authored May 14, 2021 and Mark Abraham committed May 15, 2021
  7d4468a0
May 14, 2021
- Use appendIf(..) method of MessageStringCollector where it is relevant · 71e663a3
  Artem Zhmurov authored May 13, 2021 and Paul Bauer committed May 14, 2021
  71e663a3
- Remove extra device force getter from NBNXM · 9ecb9564
  Artem Zhmurov authored May 12, 2021 and Paul Bauer committed May 14, 2021
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May 13, 2021
- Add appendIf(..) method and tests for MessageStringCollector · aa04952d
  Artem Zhmurov authored May 13, 2021
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- Decouple update group handling from domain decomposition module · 86b442eb
  Mark Abraham authored May 13, 2021 and Artem Zhmurov committed May 13, 2021
  
  86b442eb
May 11, 2021
- Add SYCL implementation of X/V scale kernel · e79b665d
  Andrey Alekseenko authored Apr 28, 2021
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- Make common Update-Constraints code backend-agnostic · aac166c9
  Artem Zhmurov authored May 11, 2021 and Mark Abraham committed May 11, 2021
  
  aac166c9
- Name the MDRun FEP test binary consistently · b0c067fc
  Artem Zhmurov authored May 11, 2021 and Mark Abraham committed May 11, 2021
  
  b0c067fc
- Remove GMX_FORCE_DO_NOT_NEED_NORMAL_FORCE legacy flag in do_force() · b9acdf20
  Szilárd Páll authored May 11, 2021 and Artem Zhmurov committed May 11, 2021
  
  b9acdf20
- Add test for single residue chain · 42f98627
  Paul Bauer authored May 11, 2021 and Mark Abraham committed May 11, 2021
  
  42f98627
- Fix clang-format · 9fc65904
  Artem Zhmurov authored May 11, 2021
  9fc65904
- Fix conditional in assertion · 7a99c84e
  Artem Zhmurov authored May 11, 2021
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- Apply more clang-tidy-11 · f80cfc36
  Mark Abraham authored May 11, 2021
  
  f80cfc36
- Fix compiler warning and use static_assert · f199e283
  Artem Zhmurov authored May 11, 2021
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- Eliminate duplicate CPU->GPU copy of x · 6d002ec6
  Szilárd Páll authored Apr 21, 2021 and Artem Zhmurov committed May 11, 2021
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- Add SYCL implementation of GPU F buffer operations · bdd6710f
  Andrey Alekseenko authored May 11, 2021 and Artem Zhmurov committed May 11, 2021
  
  bdd6710f
- Apply clang-format-11 · 516e0245
  Mark Abraham authored May 10, 2021
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- Rename pdb2gmx tests · 285b6971
  Mark Abraham authored May 11, 2021 and Artem Zhmurov committed May 11, 2021
  
  285b6971