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Modernize PME GPU timing enums
2021-03-12
Paul Bauer
Modernize PME GPU timing enums
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2021-03-10
Paul Bauer
Make AWH parameters proper C++
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2021-03-10
Paul Bauer
Change vector references to Arrayref in AWH
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2021-03-09
Paul Bauer
Fix missing stdint.h
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2021-03-05
Paul Bauer
Remove physical constant enums
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2021-03-04
Paul Bauer
Modernize AWH enumerations
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2021-03-03
Paul Bauer
Check version names to be correct for release
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2021-03-02
Paul Bauer
Modernize atom enums
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2021-03-02
Paul Bauer
Fix nightly clang-tidy build
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2021-03-02
Paul Bauer
Use optional instead of magic numbers in preprocessing
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2021-02-26
Paul Bauer
Add coverage build to post merge
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2021-02-24
Paul Bauer
Rework state checkpoint enum handling
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2021-02-22
Paul Bauer
Remove raw pointer to gmx_reverse_top
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2021-02-22
Paul Bauer
Refactor md_enums
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2021-02-18
Paul Bauer
Fix doxygen in SYCL code
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2021-02-18
Paul Bauer
Update CMake requirement to 3.16.3
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2021-02-15
Paul Bauer
Fix clang-tidy-11 for topology module
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2021-02-13
Paul Bauer
Fix release docs build
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2021-02-12
Paul Bauer
Remove unused function
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2021-02-11
Paul Bauer
Prepare changes to docker images for python packages
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2021-02-10
Paul Bauer
Fix llvm build in docker container
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2021-02-09
Paul Bauer
Fix range check bug in gmx covar
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2021-02-08
Paul Bauer
Tag images on the branch as release-2021
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2021-02-08
Paul Bauer
Fix clang-tidy-11 for trajectoryanalysis
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2021-02-08
Paul Bauer
Removed "math.h" included from clang-tidy
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2021-02-05
Paul Bauer
Clean up domdec again after clang-tidy-11 fixes
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2021-02-05
Paul Bauer
Clang-tidy-11 fixes for utility
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2021-02-05
Paul Bauer
Fix clang-tidy-11 for domdec and utility
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2021-02-04
Paul Bauer
Remove no longer needed macro define
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2021-02-03
Paul Bauer
Update llvm docker build
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2021-02-03
Paul Bauer
Fix issues found by static analyzer
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2021-02-01
Paul Bauer
Fix clang-tidy
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2021-01-29
Paul Bauer
Prepare for first 2021 patch release
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2021-01-28
Paul Bauer
GROMACS 2021 release
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2021-01-28
Paul Bauer
Fix NB-LIB copyright
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2021-01-28
Paul Bauer
Fix formatting in random/seed.cpp
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2021-01-26
Paul Bauer
Add new sample script for listed forces
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2021-01-20
Paul Bauer
Use correct python interpreter cmake check
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2021-01-20
Paul Bauer
NBLIB: Remove preprocessor macros
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2021-01-20
Paul Bauer
Fix TPR handling for older versions.
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2021-01-20
Paul Bauer
Fix checksumming code
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2021-01-07
Paul Bauer
Add new GROMACS logo
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2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2021-01-07
Paul Bauer
Write copyright output files as utf8
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2021-01-07
Paul Bauer
Fix nightly webpage upload
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2020-12-14
Paul Bauer
Fix pull group index handling
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2020-12-09
Paul Bauer
Fix indexing bug in electric field module
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2020-12-02
Paul Bauer
Third GROMACS 2021 beta release
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2020-11-30
Paul Bauer
Add tests for newer GCC versions
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2020-11-29
Paul Bauer
Fix build on CentOS 7
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2020-11-25
Paul Bauer
Fix cyclecounters on x32
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2020-11-25
Paul Bauer
Fix error with links in docs
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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2020-11-24
Paul Bauer
Fix gmx h2order -d option
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2020-11-23
Paul Bauer
Fixes for Intel and container build fixes
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2020-11-20
Paul Bauer
Fix missing copyright changes
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2020-11-12
Paul Bauer
Fix thread mpi linking for mdrun only build
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2020-11-12
Paul Bauer
Restore correct dynamics linking behaviour
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2020-11-11
Paul Bauer
Fix gmx do_dssp CHARMM support
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2020-11-11
Paul Bauer
Fix segmentation fault in gmx pairdist
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2020-11-11
Paul Bauer
Second GROMACS 2021 beta release
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2020-11-10
Paul Bauer
Disable failing NB-LIB listed forces tests
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2020-11-09
Paul Bauer
Use images from GitLab docker repository
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2020-11-05
Paul Bauer
Allow pdb2gmx to handle cyclic molecules
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2020-11-05
Paul Bauer
Allow CUDA build tests to succeed without GPU
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2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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2020-11-05
Paul Bauer
Limit parallelism in Github CI
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2020-11-03
Paul Bauer
Add Clang CUDA build to CI
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2020-10-30
Paul Bauer
Fix unused variable warnings
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2020-10-30
Paul Bauer
Add missing fix for Clang CUDA
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2020-10-30
Paul Bauer
Fix build issues with Clang CUDA
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2020-10-29
Paul Bauer
Fix CUDA code issues
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2020-10-29
Paul Bauer
Default initialize pull datastructures
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2020-10-27
Paul Bauer
Fix remaining clang tidy issues with OpenCL
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2020-10-27
Paul Bauer
Mix minor clang-tidy warning in double
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2020-10-27
Paul Bauer
Don't deploy nightly webpages
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2020-10-24
Paul Bauer
Disallow OpenMP on Windows in CI
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2020-10-22
Paul Bauer
Fix propagating flags for Intel + Windows
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2020-10-22
Paul Bauer
Fix static linking with MSVC
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2020-10-22
Paul Bauer
Prepare master for 2022
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2020-10-21
Paul Bauer
Only build nblib tests when requested
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2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-20
Paul Bauer
Update CI rules for release-2021
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2020-10-20
Paul Bauer
GROMACS 2021 first beta release
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2020-10-20
Paul Bauer
Revert "GROMACS 2021 first beta release"
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2020-10-20
Paul Bauer
GROMACS 2021 first beta release
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2020-10-19
Paul Bauer
Add release highlights
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2020-10-19
Paul Bauer
Revert "Add muparser and CMake handling"
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2020-10-18
Paul Bauer
Enable MSVC and MacOSX testing on Github
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2020-10-13
Paul Bauer
Fix missing copyright and release notes
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2020-10-13
Paul Bauer
Do not validate build for external source management
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2020-10-09
Paul Bauer
Remove under the hood editing of pdb files
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2020-10-07
Paul Bauer
Fix excessive hackblock warning output
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2020-10-07
Paul Bauer
Fix download location for regressiontests
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2020-10-07
Paul Bauer
Fix SYCL compilation
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2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-06
Paul Bauer
Set proper deviceVendor with SYCL
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2020-10-06
Paul Bauer
Prepare for GROMACS 2020.5
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2020-10-06
Paul Bauer
GROMACS version 2020.4
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