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Implement PME solve in SYCL
2021-09-14
Paul Bauer
Reenable GPUs in CI
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2021-09-14
Paul Bauer
Revert "Temporarily lift requirement to detect GPUs...
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2021-09-03
Paul Bauer
Add support for transformation pull coordinates
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2021-08-31
Paul Bauer
Revert "Revert "Add muparser and CMake handling""
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2021-08-19
Paul Bauer
Fix stale link in warning message.
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2021-06-29
Paul Bauer
Merge branch release-2021 into master
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2021-06-25
Paul Bauer
Fix wallcycle counting
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2021-06-16
Paul Bauer
Remove workaround for old clang
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2021-06-10
Paul Bauer
Update parts of the CPU CMAP kernel
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2021-06-09
Paul Bauer
Add .clang-tidy file for nbnxn tests
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2021-06-08
Paul Bauer
Allow selection of rocm version to install
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2021-06-07
Paul Bauer
Use enum class for checkpoint version
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2021-06-01
Paul Bauer
Fix gmx nmr -viol option
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2021-05-28
Paul Bauer
Fix missing template declaration
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2021-05-27
Paul Bauer
Disable CUDA clang-tidy test
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2021-05-26
Paul Bauer
Fix clang tidy version for CUDA
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2021-05-24
Paul Bauer
Add CUDA clang tidy build to CI
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2021-05-24
Paul Bauer
Apply clang-tidy-11 fixes to CUDA files
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2021-05-20
Paul Bauer
Disable ArrayRefDeathTests when building without assertions
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2021-05-19
Paul Bauer
Add nullptr check in ArrayRef from array construction
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2021-05-17
Paul Bauer
Fix webpage build
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2021-05-17
Paul Bauer
Add missing release note
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2021-05-15
Paul Bauer
Use InheritParentConfig: true in clang-tidy files
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2021-05-11
Paul Bauer
Add test for single residue chain
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2021-05-10
Paul Bauer
Make python check if modules are available for checksumming
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2021-05-10
Paul Bauer
Make clang-tidy check more aggressive
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2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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2021-05-06
Paul Bauer
Use more modern clang for linters and sanitizers
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2021-05-06
Paul Bauer
Remove UB in ArrayRef from array
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2021-05-05
Paul Bauer
Prepare branch for 2021.2 point release
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2021-05-05
Paul Bauer
GROMACS 2021.2 release
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2021-05-05
Paul Bauer
Fix include order
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2021-05-05
Paul Bauer
Apply misc clang-tidy-11 fixes
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2021-05-04
Paul Bauer
Add known issues to user guide
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2021-05-04
Paul Bauer
Use correct size for force vector in mdoutf
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2021-04-26
Paul Bauer
Fix MSVC build
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2021-04-26
Paul Bauer
Fix incorrect handling of single residue chains
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2021-04-22
Paul Bauer
Fixes from clang-tidy-11 for signal handling
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2021-04-22
Paul Bauer
Fix MSVC build
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2021-04-22
Paul Bauer
Fix build with gcc-11
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2021-04-20
Paul Bauer
Fix clang-format
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2021-04-20
Paul Bauer
Fix possible UB in ArrayRef construction
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2021-04-19
Paul Bauer
Set matching number of ranks for OpenCL GPU tests
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2021-04-16
Paul Bauer
Fix AWH input reading
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2021-04-14
Paul Bauer
Modernize wallcycle counting
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2021-04-11
Paul Bauer
Fix Apple OpenCL build and add to CI
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2021-04-02
Paul Bauer
Replace gmx_mtop_ilistloop_all
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2021-04-02
Paul Bauer
Make FileOptionTypes enum class
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2021-04-01
Paul Bauer
Remove dead code in sasa module
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2021-03-31
Paul Bauer
Move cluster methods to its own file
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2021-03-30
Paul Bauer
Fix some include guards in gmx ana
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2021-03-26
Paul Bauer
Change logic for checksumming availability
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2021-03-25
Paul Bauer
Fix webpage build
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2021-03-24
Paul Bauer
Inline wallcycle counting functions
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2021-03-24
Paul Bauer
Use TextWriter in msd tests
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2021-03-23
Paul Bauer
Fix gromos bond types
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2021-03-23
Paul Bauer
Prevent creating string from nullptr in plugin loading
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2021-03-19
Paul Bauer
Bulk change to const ref for mtop
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2021-03-19
Paul Bauer
Make wallcycle comments proper doxygen
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2021-03-19
Paul Bauer
Remove mdatoms from forceprovider call signature
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2021-03-18
Paul Bauer
Add wallcycle counting tests
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2021-03-17
Paul Bauer
Fix errors overlooked in gmx msd changes
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2021-03-15
Paul Bauer
Add subcycle counting to MPI build
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2021-03-15
Paul Bauer
Move M_PI definition to math/units.h
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2021-03-15
Paul Bauer
Add another cool quote.
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2021-03-13
Paul Bauer
Remove cyclic dependency check from check-source
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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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2021-03-08
Paul Bauer
Prepare branch for 2021.2 point release
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2021-03-08
Paul Bauer
GROMACS 2021.1 release
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2021-03-08
Paul Bauer
Fix copyright check
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2021-03-08
Paul Bauer
Record Power9 test issues
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2021-03-05
Paul Bauer
Remove physical constant enums
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2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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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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2021-03-03
Paul Bauer
GROMACS 2020.6 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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2021-02-26
Paul Bauer
Fix webpage build
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2021-02-24
Paul Bauer
Rework state checkpoint enum handling
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2021-02-23
Paul Bauer
Fix range check bug in gmx covar
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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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