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Oct 11, 2023
- SYCL: Add PackedFloat3 for AMD CDNA2 devices · 56e7168c
  Andrey Alekseenko authored Oct 11, 2023 and Szilárd Páll committed Oct 11, 2023
  56e7168c
Oct 10, 2023
- Allow graph update for multi-GPU cases · 336eea4e
  Alan Gray authored Oct 10, 2023 and Magnus Lundborg committed Oct 10, 2023
  336eea4e
Oct 06, 2023
- Avoid throwing exceptions from some destructors · 208e14eb
  Andrey Alekseenko authored Oct 06, 2023
  208e14eb
Oct 03, 2023
- Fix NB wait cycle counters with alternating wait · 925009d7
  Szilárd Páll authored Oct 03, 2023
  925009d7
Oct 02, 2023
- cppcheck: invalidPrintfArgTyp · 65e244d1
  Julien Nabet authored Oct 02, 2023 and Magnus Lundborg committed Oct 02, 2023
  
  65e244d1
- Flush GPU streams in StatePropagatorDataGpu destructor · 3edbce7e
  Andrey Alekseenko authored Sep 13, 2023 and Magnus Lundborg committed Oct 02, 2023
  3edbce7e
Sep 29, 2023
- SYCL: Unsplit fCiBuf on AMD · c828d428
  Andrey Alekseenko authored Sep 29, 2023 and Szilárd Páll committed Sep 29, 2023
  c828d428
- RB Dihedrals: simplify calculation on CUDA · 7494d1b0
  Andrey Alekseenko authored Sep 26, 2023
  7494d1b0
Sep 25, 2023
- Updated interaction definition functions for static correctness · 4723469b
  Vedran Miletić authored Sep 25, 2023
  
  4723469b
Sep 22, 2023
- Merge release-2023 into main · 70fcbb67
  Andrey Alekseenko authored Sep 22, 2023
  70fcbb67
- Minor reorganization in calc_verletbuf.cpp · fca51426
  Berk Hess authored Sep 22, 2023 and Andrey Alekseenko committed Sep 22, 2023
  fca51426
- gmx dssp: Add new mode for determining the hydrogen bond · 58fbb060
  Sergey Gorelov authored Sep 22, 2023 and Magnus Lundborg committed Sep 22, 2023
  58fbb060
Sep 21, 2023
- Suppress clang-tidy warnings · c4a0bf0e
  Magnus Lundborg authored Sep 21, 2023
  c4a0bf0e
- Add KVT serializers for char and unsigned char · 2bcc929e
  Giacomo Fiorin authored Sep 21, 2023 and Magnus Lundborg committed Sep 21, 2023
  2bcc929e
- Free device buffers from HeFFTe 3DFFT support code · 59d75996
  Mark Abraham authored Sep 21, 2023 and Magnus Lundborg committed Sep 21, 2023
  59d75996
- Wait for CUDA graph at start of search step · 9aafbe8d
  Alan Gray authored Sep 21, 2023 and Magnus Lundborg committed Sep 21, 2023
  9aafbe8d
Sep 20, 2023
- put_atoms_in_box: use std::floor instead of loops · f12c4310
  Michele Pellegrino authored Sep 20, 2023 and Magnus Lundborg committed Sep 20, 2023
  f12c4310
Sep 18, 2023
- Improve the deform option · 28697ebf
  Berk Hess authored Sep 18, 2023 and Magnus Lundborg committed Sep 18, 2023
  28697ebf
- Fix creating a filename from uninitialized data · 069543b0
  Andrey Alekseenko authored Sep 18, 2023
  069543b0
- Re-implementaion of gmx gyrate tool using TAF · 36890602
  Vladimir Basov authored Sep 18, 2023 and Andrey Alekseenko committed Sep 18, 2023
  36890602
- throw error on failure to copy state.cpt to state_prev.cpt · e480a335
  Eric Hartmann authored Sep 18, 2023 and Sebastian Wingbermühle committed Sep 18, 2023
  e480a335
Sep 12, 2023
- Fix wrong argument names in function declarations · bfab610b
  Julien Nabet authored Sep 12, 2023 and Andrey Alekseenko committed Sep 12, 2023
  bfab610b
- Better error message when an index group is not found. · eeaf55d1
  Hubert Santuz authored Sep 12, 2023 and Sebastian Wingbermühle committed Sep 12, 2023
  eeaf55d1
- Add subsection on AWH error estimation to manual · e129f2d5
  Berk Hess authored Sep 12, 2023 and Andrey Alekseenko committed Sep 12, 2023
  
  e129f2d5
- Enable AWH to read 3D or higher-dimension user data · 564e54a5
  Andrea Pasquadibisceglie authored Sep 12, 2023 and Sebastian Wingbermühle committed Sep 12, 2023
  564e54a5
- gmx sans/saxs: remove unused struct members · 04a2e772
  Julien Nabet authored Sep 12, 2023 and Berk Hess committed Sep 12, 2023
  04a2e772
Sep 11, 2023
- Fix velocity vector copying in constr_vsiten · d0a28db6
  Andrea Piserchia authored Sep 11, 2023 and Andrey Alekseenko committed Sep 11, 2023
  d0a28db6
Sep 06, 2023
- cppcheck: postfixOperator · b8ac0d61
  Julien Nabet authored Sep 06, 2023 and Mark Abraham committed Sep 06, 2023
  b8ac0d61
- Small improvement in an nblib file · 48749b18
  Julien Nabet authored Sep 06, 2023 and Mark Abraham committed Sep 06, 2023
  48749b18
Sep 05, 2023
- Fixes MacOS build · fb5d5cd4
  Alexey Shvetsov authored Sep 05, 2023 and Mark Abraham committed Sep 05, 2023
  fb5d5cd4
- Remove unused members in various files · d65a657d
  Julien Nabet authored Sep 05, 2023 and Andrey Alekseenko committed Sep 05, 2023
  
  d65a657d
- Fix energy minimization segfault when enforced rotation is active · 876958e9
  Carsten authored Sep 05, 2023 and Berk Hess committed Sep 05, 2023
  876958e9
Sep 04, 2023
- Merge release-2023 into main · bf2c7ec4
  Andrey Alekseenko authored Sep 04, 2023
  bf2c7ec4
- Clarify `gmxapi.commandline_operation()` behavior re: *input_files* · 2d5a98f7
  M. Eric Irrgang authored Sep 04, 2023 and Sebastian Wingbermühle committed Sep 04, 2023
  2d5a98f7
Sep 01, 2023
- Clarify use of lambda in AWH reference manual · d9188d16
  Berk Hess authored Sep 01, 2023 and Andrey Alekseenko committed Sep 01, 2023
  
  d9188d16
- cppcheck: Trajectoryanalysis unused struct member · 410134ce
  Julien Nabet authored Sep 01, 2023 and Andrey Alekseenko committed Sep 01, 2023
  
  410134ce
- cppcheck: Using iterator to local container temp that may be invalid · 4a92f82e
  Julien Nabet authored Sep 01, 2023 and Andrey Alekseenko committed Sep 01, 2023
  
  4a92f82e
Aug 31, 2023
- Fix clang-tidy errors · eba9171c
  Magnus Lundborg authored Aug 31, 2023 and Andrey Alekseenko committed Aug 31, 2023
  eba9171c
- SYCL: Use coarse-grained event in clearDeviceBufferAsync · 5effbd6a
  Andrey Alekseenko authored Jun 08, 2023 and Mark Abraham committed Aug 31, 2023
  5effbd6a
Aug 30, 2023
- PME - minor readability improvement · 9549b893
  Magnus Lundborg authored Aug 30, 2023 and Andrey Alekseenko committed Aug 30, 2023
  9549b893