Commits · master · pnorbert / GROMACS

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Mar 08, 2021
- Remove includes from math/utilities that are not needed there · 19b531ac
  Joe Jordan authored Mar 08, 2021 and Joe Jordan committed Mar 08, 2021
  19b531ac
- Fix "wait before marking" synchronization bug · fd997bc1
  Andrey Alekseenko authored Mar 05, 2021
  fd997bc1
Mar 07, 2021
- Fix clang-tidy complaint failing our CI lint test · 9bb3497e
  Andrey Alekseenko authored Mar 06, 2021 and Artem Zhmurov committed Mar 07, 2021
  9bb3497e
Mar 05, 2021
- Fix typo introduced during nbfp_comb refactoring · 61285b88
  Andrey Alekseenko authored Mar 05, 2021
  61285b88
- Clarify the SYCL subgroup size on different targets · 931c14c0
  Szilárd Páll authored Mar 05, 2021 and Andrey Alekseenko committed Mar 05, 2021
  931c14c0
- Remove physical constant enums · 8e238acb
  Paul Bauer authored Mar 05, 2021 and Joe Jordan committed Mar 05, 2021
  8e238acb
- Fix clang-format and naming of static variable · e1ba19fd
  Mark Abraham authored Mar 05, 2021 and Andrey Alekseenko committed Mar 05, 2021
  
  e1ba19fd
- Introduce StringToEnumValue · 4428f0a7
  Mark Abraham authored Mar 05, 2021
  4428f0a7
Mar 04, 2021
- Modernize AWH enumerations · 0ceb7eae
  Paul Bauer authored Mar 04, 2021
  0ceb7eae
- Simplify LJ parameter lookup · d440c46e
  Szilárd Páll authored Mar 04, 2021 and Mark Abraham committed Mar 04, 2021
  d440c46e
Mar 03, 2021
- Check version names to be correct for release · c1b4525d
  Paul Bauer authored Mar 03, 2021 and Szilárd Páll committed Mar 03, 2021
  c1b4525d
- Create a documentation section for GitLab Label guidelines. · 54d766ae
  M. Eric Irrgang authored Mar 03, 2021
  54d766ae
- Remove PDO reading from gmx wham · 75d585e9
  Mark Abraham authored Mar 03, 2021 and Paul Bauer committed Mar 03, 2021
  75d585e9
Mar 02, 2021
- Modernize atom enums · 079950ee
  Paul Bauer authored Mar 02, 2021
  079950ee
- Fix nightly clang-tidy build · 26649005
  Paul Bauer authored Mar 02, 2021 and Andrey Alekseenko committed Mar 02, 2021
  26649005
- Use optional instead of magic numbers in preprocessing · 8acd4bc2
  Paul Bauer authored Mar 02, 2021
  8acd4bc2
- Use std::aligned_alloc · 768894fb
  Mark Abraham authored Mar 02, 2021 and Paul Bauer committed Mar 02, 2021
  768894fb
- Set up build with hipSYCL · 1a21c459
  Andrey Alekseenko authored Mar 02, 2021 and Mark Abraham committed Mar 02, 2021
  1a21c459
Mar 01, 2021
- Use const ref for mtop and inputrec in EnergyOutput initialization · 556cd68d
  Joe Jordan authored Mar 01, 2021 and Mark Abraham committed Mar 01, 2021
  556cd68d
Feb 28, 2021
- Use more const ref in domdec API · 6936100a
  Joe Jordan authored Feb 28, 2021 and Andrey Alekseenko committed Feb 28, 2021
  6936100a
Feb 26, 2021
- Add coverage build to post merge · 2c8d06f5
  Paul Bauer authored Feb 26, 2021 and Mark Abraham committed Feb 26, 2021
  2c8d06f5
- Only use const ref for mtop and inputrec in domdec · f63fbdf6
  Joe Jordan authored Feb 26, 2021 and Artem Zhmurov committed Feb 26, 2021
  f63fbdf6
- Add device-to-device copy function wrapper with tests in CUDA · 6d6deb9e
  Artem Zhmurov authored Feb 25, 2021
  6d6deb9e
- Deprecate gmx::Any · 94e654bc
  Mark Abraham authored Feb 25, 2021 and Paul Bauer committed Feb 26, 2021
  94e654bc
- Introduce GTest regression tests for replica exchange · 14845623
  Pascal Merz authored Feb 26, 2021 and Paul Bauer committed Feb 26, 2021
  14845623
Feb 25, 2021
- Increase multsim test flexibility, test multisim + DD · 5aabae3c
  Pascal Merz authored Feb 25, 2021
  5aabae3c
- Fix testing of positions against reference data · 88e1634e
  Pascal Merz authored Feb 22, 2021
  88e1634e
Feb 24, 2021
- Add tests on asynchronous host-to-device copy and back · fa2de53a
  Artem Zhmurov authored Feb 24, 2021 and Andrey Alekseenko committed Feb 24, 2021
  fa2de53a
- Rework state checkpoint enum handling · efba3913
  Paul Bauer authored Feb 24, 2021
  efba3913
- Use GpuTimers in CUDA and OpenCL versions of NBNXM directly · 177e8e3a
  Artem Zhmurov authored Feb 24, 2021
  177e8e3a
Feb 23, 2021
- Fix multi-sim checkpoint writing bug · b927a1b7
  Pascal Merz authored Feb 18, 2021
  b927a1b7
- Use verbose names in init_forcerec · efb8c968
  Joe Jordan authored Feb 23, 2021
  
  efb8c968
- Fix doxygen in domdec · a776f6bf
  Artem Zhmurov authored Feb 23, 2021
  a776f6bf
- Use getAtomRanges(...) function in NBNXM more · 8bda4435
  Artem Zhmurov authored Feb 22, 2021 and Joe Jordan committed Feb 23, 2021
  8bda4435
Feb 22, 2021
- Hide newly exposed domdec internals · e2adf21a
  Mark Abraham authored Feb 22, 2021 and Artem Zhmurov committed Feb 22, 2021
  e2adf21a
- Hold unique_ptr to gmx_ewald_tab_t in forcerec · 8e655583
  Joe Jordan authored Feb 22, 2021
  8e655583
- Hold unique_ptr for interaction_const in forcerec · 70f43d00
  Joe Jordan authored Feb 22, 2021 and Christian Blau committed Feb 22, 2021
  70f43d00
- Fix code so clang-tidy no longer complains · 294d9e72
  Mark Abraham authored Feb 22, 2021 and Artem Zhmurov committed Feb 22, 2021
  
  294d9e72
- remove InteractionLocality from PairListSet constructor · f1700026
  Joe Jordan authored Feb 21, 2021 and Artem Zhmurov committed Feb 22, 2021
  f1700026
- Unify NB atoms and staging data structures in OpenCL, CUDA and SYCL · cf8c4835
  Artem Zhmurov authored Feb 22, 2021 and Joe Jordan committed Feb 22, 2021
  cf8c4835