Commits · master · Pavel Buslaev / GROMACS

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May 04, 2021
- Remove mdatoms from do_walls · d88f5b69
  Joe Jordan authored Apr 28, 2021 and Joe Jordan committed May 04, 2021
  d88f5b69
- Fix GCC-11 warning · acdfce21
  Andrey Alekseenko authored May 04, 2021 and Mark Abraham committed May 04, 2021
  acdfce21
- Remove mdatoms from vsite · 017b2948
  Joe Jordan authored May 04, 2021 and Artem Zhmurov committed May 04, 2021
  017b2948
- Apply clang-tidy11 to statistics · 198b32aa
  Joe Jordan authored May 04, 2021 and Paul Bauer committed May 04, 2021
  
  198b32aa
- Use enum : bool in commandline test · 87172888
  Joe Jordan authored May 04, 2021 and Joe Jordan committed May 04, 2021
  87172888
- Use correct size for force vector in mdoutf · be6550db
  Paul Bauer authored May 04, 2021 and Mark Abraham committed May 04, 2021
  be6550db
- Preven extension of DDBondedChecking · 5662c9e1
  Joe Jordan authored May 04, 2021 and Paul Bauer committed May 04, 2021
  5662c9e1
- Decouple update-group aspects of vsites and constraints · 50537854
  Mark Abraham authored May 03, 2021 and Paul Bauer committed May 04, 2021
  50537854
- Remove some use of charge groups from domdec · 5a469935
  Mark Abraham authored Apr 27, 2021
  5a469935
- Respect umask when creating temporary file · bddb3a48
  Eliane Briand authored May 04, 2021 and Mark Abraham committed May 04, 2021
  
  bddb3a48
May 03, 2021
- Remove mdatoms from pairs in listed forces · 2873a543
  Joe Jordan authored Apr 28, 2021 and Artem Zhmurov committed May 03, 2021
  
  2873a543
- Remove mdatoms from expanded · fcfc0604
  Joe Jordan authored Apr 28, 2021 and Artem Zhmurov committed May 03, 2021
  fcfc0604
- densityfitting: add missing include file · ee5e7729
  Gilles Gouaillardet authored May 03, 2021 and Artem Zhmurov committed May 03, 2021
  
  ee5e7729
- Fix clang-format · ba6cca2a
  Artem Zhmurov authored May 03, 2021 and Paul Bauer committed May 03, 2021
  ba6cca2a
- Clean up DD bonded interaction assignment · ee0237a2
  Berk Hess authored May 03, 2021 and Mark Abraham committed May 03, 2021
  
  ee0237a2
- Replace bool with enum class in DomdecOptions · c0f8bc97
  Mark Abraham authored Apr 29, 2021 and Paul Bauer committed May 03, 2021
  c0f8bc97
- ArrayRef in pme · fdac5efa
  Joe Jordan authored May 03, 2021 and Paul Bauer committed May 03, 2021
  
  fdac5efa
- Remove redundant store · 95529dab
  Mark Abraham authored Apr 27, 2021 and Paul Bauer committed May 03, 2021
  95529dab
- Temporarily lift requirement to detect GPUs in CI · b8460312
  Mark Abraham authored Apr 30, 2021
  
  b8460312
Apr 27, 2021
- Remove leftover function declaration from nbnxm atomdata · 753631be
  Joe Jordan authored Apr 27, 2021
  753631be
- Apply clang-tidy11 to mdrun · c7a817a3
  Joe Jordan authored Apr 27, 2021 and Mark Abraham committed Apr 27, 2021
  
  c7a817a3
- Unify constructor of nbnxn_atomdata_t · 74a28f0e
  Joe Jordan authored Apr 27, 2021 and Paul Bauer committed Apr 27, 2021
  
  74a28f0e
- Constructor for t_mde_delta_h_coll · bbf16ef2
  Joe Jordan authored Apr 27, 2021 and Mark Abraham committed Apr 27, 2021
  
  bbf16ef2
- Increase const correctness of t_mdatoms use in md.cpp · 57902424
  Joe Jordan authored Apr 22, 2021 and Artem Zhmurov committed Apr 27, 2021
  57902424
Apr 26, 2021
- Remove inputrec from initialize_lambdas signature · c18c5072
  Joe Jordan authored Apr 26, 2021
  
  c18c5072
- Apply clang-tidy11 to correlationfunctions · 3e543dbc
  Joe Jordan authored Apr 26, 2021 and Pascal Merz committed Apr 26, 2021
  
  3e543dbc
- Apply clang-tidy11 to simd · 4b59cfe8
  Joe Jordan authored Apr 26, 2021 and Joe Jordan committed Apr 26, 2021
  
  4b59cfe8
- Apply clang-tidy11 to random · edfea3a6
  Joe Jordan authored Apr 26, 2021 and Joe Jordan committed Apr 26, 2021
  
  edfea3a6
- Apply clang-tidy11 to commandline · c8fb6a79
  Joe Jordan authored Apr 26, 2021
  
  c8fb6a79
- Fix MSVC build · b4162e8b
  Paul Bauer authored Apr 23, 2021 and Joe Jordan committed Apr 26, 2021
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- Clang-11 fixes for applied forces · f86919eb
  Artem Zhmurov authored Apr 26, 2021 and Paul Bauer committed Apr 26, 2021
  
  f86919eb
Apr 23, 2021
- Specialize jacobi() for 3 dimensions · a29646a5
  Berk Hess authored Apr 23, 2021 and Mark Abraham committed Apr 23, 2021
  
  a29646a5
- Make SETTLE setup code platform-agnostic · 4e90f9eb
  Artem Zhmurov authored Apr 23, 2021 and Mark Abraham committed Apr 23, 2021
  
  4e90f9eb
- Apply clang-11 fixes for fileio · 631820b9
  Artem Zhmurov authored Apr 23, 2021 and Andrey Alekseenko committed Apr 23, 2021
  
  631820b9
- Fix beningn GCC 10.2 Wstringop-truncation warnings · 81311443
  Andrey Alekseenko authored Apr 22, 2021
  81311443
- Clang-11 fixes for PME and FFT · e9d9588e
  Artem Zhmurov authored Apr 23, 2021 and Andrey Alekseenko committed Apr 23, 2021
  
  e9d9588e
- Prepare virial calculation for legacy md-vv pressure coupling · c767b3ce
  Pascal Merz authored Apr 23, 2021 and Paul Bauer committed Apr 23, 2021
  
  c767b3ce
Apr 22, 2021
- Make LINCS setup code platform-agnostic · 68e1dd01
  Artem Zhmurov authored Apr 22, 2021 and Mark Abraham committed Apr 22, 2021
  
  68e1dd01
- Improve UpdateGroups testing infra · ebbc42f9
  Mark Abraham authored Apr 22, 2021 and Andrey Alekseenko committed Apr 22, 2021
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- Fixes from clang-tidy-11 for signal handling · f58c6f39
  Paul Bauer authored Apr 22, 2021
  
  f58c6f39