Commits · master · Anton Gorshkov / GROMACS

Browse files

Nov 26, 2021
- Merge remote-tracking branch 'gromacs/master' · 07d524ba
  Anton V. Gorshkov authored Nov 26, 2021
  
  07d524ba
- Sync with master, redesign local buffer usage & remove nvptx64 target · 1237a3a0
  Anton V. Gorshkov authored Nov 26, 2021
  
  1237a3a0
Nov 25, 2021
- Annotate fft-test as a SLOW_TEST because sometimes it is · 8b68b44f
  Mark Abraham authored Nov 25, 2021 and Andrey Alekseenko committed Nov 25, 2021
  
  8b68b44f
- Compute correct dV/dl when nstcalcenergy % nstdhdl != 0 in modular simulator · fb0ce30a
  Pascal Merz authored Nov 25, 2021 and Joe Jordan committed Nov 25, 2021
  
  fb0ce30a
- Start using local_ptr · f7ef49f0
  Anton V. Gorshkov authored Nov 25, 2021
  
  f7ef49f0
- Label gmxapi Python package beta 2. · a205949c
  M. Eric Irrgang authored Nov 25, 2021 and Joe Jordan committed Nov 25, 2021
  
  a205949c
- Use the proper lane for RocFFT calls · e8ef591b
  Andrey Alekseenko authored Nov 25, 2021 and Mark Abraham committed Nov 25, 2021
  
  e8ef591b
- Fix clang tidy · a125c30d
  Mark Abraham authored Nov 25, 2021
  
  a125c30d
Nov 24, 2021
- SYCL: Use local_ptr instead of accessors where possible · 5daf9564
  Andrey Alekseenko authored Nov 24, 2021 and Roland Schulz committed Nov 24, 2021
  
  5daf9564
- Template DD top assignments for single domain · 929a3e96
  Berk Hess authored Nov 24, 2021 and Roland Schulz committed Nov 24, 2021
  
  929a3e96
- Added multi-target support: spir64 + nvptx64 · b7af4e32
  Anton V. Gorshkov authored Nov 24, 2021
  
  b7af4e32
- Merge release-2021 into master · b6201d15
  Mark Abraham authored Nov 24, 2021
  
  b6201d15
- Remove unused gmxapi test configs · 42cba57b
  Mark Abraham authored Nov 24, 2021
  
  42cba57b
- Replace gamma_distribution to fix FP exceptions · fd59e9eb
  Mark Abraham authored Nov 24, 2021
  
  fd59e9eb
- Introduced SYCL kernel optimizations · 3d2cd4cf
  Anton V. Gorshkov authored Nov 24, 2021
  
  3d2cd4cf
- Added SYCL PTX backend support for PME kernels · d5c80357
  Anton V. Gorshkov authored Nov 24, 2021
  
  d5c80357
Nov 23, 2021
- Call rocFFT properly and improve tests · 15c4ddc5
  Mark Abraham authored Nov 23, 2021
  
  15c4ddc5
- Fix undersized ForceElement::lambda_ array · 78698856
  Andrey Alekseenko authored Nov 23, 2021
  78698856
- Deprecate GMX view · fcdd8613
  Mark Abraham authored Nov 23, 2021 and Andrey Alekseenko committed Nov 23, 2021
  fcdd8613
Nov 22, 2021
- Fix build with GMX_X11=ON · 6bbb7a67
  Andrey Alekseenko authored Nov 22, 2021
  6bbb7a67
- Fix clang-format · fa546a99
  Andrey Alekseenko authored Nov 22, 2021
  
  fa546a99
- Fix intermolecular-interaction handling · 4f4b9e4b
  Mark Abraham authored Nov 22, 2021
  
  4f4b9e4b
- Add description templates for issues · 14636cf4
  Erik Lindahl authored Nov 22, 2021 and Mark Abraham committed Nov 22, 2021
  
  14636cf4
Nov 20, 2021
- Fix ReductionRequirement::Eventually · ebe720b1
  Mark Abraham authored Nov 16, 2021 and Artem Zhmurov committed Nov 20, 2021
  ebe720b1
Nov 19, 2021
- Avoid non-uniform rotation with TPI in anisotropic systems · b63c9441
  Magnus Lundborg authored Nov 19, 2021
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- Move responsibility for test hardware context setup · fd5d5344
  Mark Abraham authored Nov 19, 2021
  
  fd5d5344
- Fix a typo for finding external muparser package. · a97985ea
  M. Eric Irrgang authored Nov 19, 2021
  a97985ea
- Fix the gromacs-hints.cmake file. · 389306a2
  M. Eric Irrgang authored Nov 16, 2021
  389306a2
Nov 18, 2021
- Add tests for freeze groups with pressure coupling · 68fbfc17
  Artem Zhmurov authored Nov 18, 2021 and Andrey Alekseenko committed Nov 18, 2021
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- Do not update coordinates of frozen atoms in Parrinello Rahman barostat · ad6e850a
  Artem Zhmurov authored Nov 18, 2021 and Mark Abraham committed Nov 18, 2021
  
  ad6e850a
- SYCL: Use USM instead of SYCL buffers · 3d19766e
  Andrey Alekseenko authored Nov 18, 2021 and Mark Abraham committed Nov 18, 2021
  
  3d19766e
- remove incorrect quote · 55ca37e8
  Cathrine Bergh authored Nov 18, 2021
  
  55ca37e8
Nov 17, 2021
- Configure TextReader better in FilteringExactTextMatch · a30530e2
  Mark Abraham authored Nov 17, 2021 and Andrey Alekseenko committed Nov 17, 2021
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- Add the current step in ForceProviderInput · 3b6ab737
  Hubert Santuz authored Feb 08, 2021 and Andrey Alekseenko committed Nov 17, 2021
  3b6ab737
- Use MessageStringCollector in PME end-to-end tests · 52f8699f
  Mark Abraham authored Nov 17, 2021 and Andrey Alekseenko committed Nov 17, 2021
  52f8699f
- Now the frame nearest the given time is always dumped, assuming the trajectory... · 69534db2
  Mark Abraham authored Nov 17, 2021 and M. Eric Irrgang committed Nov 17, 2021
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- Emit actual gen-seed value in mdout.mdp · 010088b5
  Eliane Briand authored Nov 17, 2021 and Magnus Lundborg committed Nov 17, 2021
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- Remove assertion with LINCS and ObservablesReducer · cec08967
  Mark Abraham authored Nov 17, 2021 and Magnus Lundborg committed Nov 17, 2021
  cec08967
- Tidying for Python package CI jobs. · 0f10daae
  M. Eric Irrgang authored Nov 16, 2021 and Magnus Lundborg committed Nov 17, 2021
  0f10daae
- Prepare PME end-to-end tests in SetUpTestCase · ac9d7c77
  Mark Abraham authored Nov 12, 2021 and Artem Zhmurov committed Nov 17, 2021
  ac9d7c77