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alexxy/gromacs.git
2020-05-12
Berk Hess
Extract helper force buffers to a separate class
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2020-05-12
Berk Hess
Refactor virtual site interface
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2020-05-12
Paul Bauer
Fix archive build
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2020-05-11
Artem Zhmurov
Remove the duplicating note from the release notes
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2020-05-11
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
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2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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2020-05-05
Paul Bauer
Fix copyright
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2020-05-05
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
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2020-05-04
Paul Bauer
Fix cmake error: Mixed styles of target_link_libraries...
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2020-05-04
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
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2020-05-04
Paul Bauer
Use test conversion script from source
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2020-05-04
Paul Bauer
Fix incorrect header and linter scripts
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2020-05-04
Pascal Merz
Catch errors in v-rescale and Parrinello-Rahman checkpo...
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2020-05-01
Paul Bauer
Prepare for 2020.3
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2020-04-30
Gilles Gouaillardet
cmake: declare (and hence initialize) GMX_USE_SIMD_KERN...
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2020-04-30
Paul Bauer
GROMACS version 2020.2
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2020-04-30
Paul Bauer
Print base commit for source linters
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2020-04-30
Paul Bauer
Fix incorrect header and linter scripts
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2020-04-30
Mark Abraham
Remove bundled FindCUDA.cmake
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2020-04-30
Paul Bauer
Disallow combination of gcc > 9 and IBM_VSX
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2020-04-30
Mark Abraham
Fix compiler flag reporting
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2020-04-30
M. Eric Irrgang
Update header sorting.
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2020-04-30
M. Eric Irrgang
Require C++17 standard and STL features.
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2020-04-30
ejjordan
Add EOF newlines to eliminate compiler warnings
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2020-04-30
ejjordan
Remove cmake logic that is outdated by requiring cmake...
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2020-04-29
Mark Abraham
Update cmake version for docs container
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2020-04-29
Paul Bauer
Print base commit for source linters
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2020-04-29
Artem Zhmurov
Fix the number of steps check when checkpoint is loaded
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2020-04-29
M. Eric Irrgang
Apply more granular CTest time-out policy.
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2020-04-29
Paul Bauer
Use test conversion script from source
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2020-04-29
Mark Abraham
Baseline commit
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2020-04-29
Mark Abraham
Fixed several clang-tidy issues
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2020-04-28
ejjordan
Address review comments
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2020-04-28
ejjordan
Simplify calc_listed signature
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2020-04-28
ejjordan
Fix issues with check-source
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2020-04-28
Roland Schulz
Add clang WA
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2020-04-28
Roland Schulz
Fix MSVC 2019 test failures
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2020-04-27
Artem Zhmurov
Fix the removal of COM velocity in case of GPU update
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2020-04-27
M. Eric Irrgang
Resolve static analyzer warnings from google tests.
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2020-04-27
M. Eric Irrgang
Avoid temporary strings.
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2020-04-27
Artem Zhmurov
Move PBC setup out of the launchKernel(...) in GPU...
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2020-04-27
Paul Bauer
Fix segmentation fault in do_dssp
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2020-04-27
Mark Abraham
Improved some logic in do_force
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2020-04-27
Paul Bauer
Build python package for documentation builds
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2020-04-27
Paul Bauer
Fix warning for return type
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2020-04-27
Paul Bauer
Fix bug in source verification on Windows
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2020-04-25
Mark Abraham
Move configuration of global headers
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2020-04-25
Paul Bauer
Fix copyright header
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2020-04-25
Roland Schulz
Fix MSVC 2019 warnings
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2020-04-25
Paul Bauer
Use branch point also for format and copyright check
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2020-04-25
M. Eric Irrgang
Note CUDA builds in job names.
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2020-04-24
M. Eric Irrgang
Update bundled pybind.
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2020-04-24
Paul Bauer
Fix parallel testing
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2020-04-24
M. Eric Irrgang
Only set GMX_PYTHON_PACKAGE=ON where needed.
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2020-04-23
Paul Bauer
Use branch point also for format and copyright check
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2020-04-23
Mark Abraham
Mark HWLOC cmake cache variable as advanced
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2020-04-23
Pascal Merz
Make boxdeformation independent of t_commrec
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2020-04-23
M. Eric Irrgang
Use CMake 3.12+ facilities for detecting Python.
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2020-04-23
Paul Bauer
Make clang-tidy script more robust
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2020-04-23
Paul Bauer
Fix parallel testing
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2020-04-23
Mark Abraham
Fix warnings for no-mpi build
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2020-04-22
Pascal Merz
Make init_dires independent of t_commrec
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2020-04-22
Paul Bauer
Copy of CI from master to 2020
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2020-04-21
Mark Abraham
Fix warnings with clang 9
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2020-04-20
Artem Zhmurov
Fix the number of steps check when checkpoint is loaded
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2020-04-20
Paul Bauer
Make tests check code for warnings same as the main...
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2020-04-17
Pascal Merz
Make global topology const in ISimulator
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2020-04-17
Christian Blau
proposed fix for redmine bug #3403
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2020-04-17
Paul Bauer
Fix check source not parsing errors and warnings correctly
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2020-04-16
Artem Zhmurov
New cool quote
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2020-04-16
Mark Abraham
Introduce GMX_USE_SIMD_KERNELS cmake option
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2020-04-16
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
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2020-04-16
Paul Bauer
Use GPU resources for build types again
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2020-04-15
M. Eric Irrgang
Change default CMake version to 3.13.0 for CI images.
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2020-04-14
Pascal Merz
Make bonded interaction checking more robust (modular...
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2020-04-14
Pascal Merz
Reintroduce LJ Ewald tables
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2020-04-14
M. Eric Irrgang
Require CMake >=3.13.
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2020-04-14
Mark Abraham
Fix more clang warnings
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2020-04-14
M. Eric Irrgang
Fix invalid gitlab-ci.yml
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2020-04-13
Paul Bauer
The ugliest hack to fix rebase issues ever
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2020-04-13
Paul Bauer
Fix clang-tidy script and code issue
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2020-04-13
Mark Abraham
Fix warnings for no-mpi build
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2020-04-12
Szilárd Páll
Fix clang 10 -Wimplicit-int-float-conversion warnings
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2020-04-12
Mark Abraham
Removed unused variable in force table generation
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2020-04-12
Mark Abraham
Finish removing ENCAD shifts and table generation
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2020-04-12
Mark Abraham
Update to clang-tidy-9
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2020-04-11
Paul Bauer
Add Image for GCC 7 and AMD OpenCL
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2020-04-10
Christoph Junghans
cmake: fix exported target
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2020-04-09
Paul Bauer
Add clang-tidy script
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2020-04-09
M. Eric Irrgang
Allow useful CI to run in forks
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2020-04-08
Mark Abraham
Fixes for clang-tidy-9
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2020-04-08
Christoph Junghans
cmake: add support of OSX in GMXRC.*
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2020-04-08
M. Eric Irrgang
Explicitly set UTF-8 encoding for gmxapi CLI interaction.
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2020-04-08
Kevin Boyd
Fix line overrun in log file
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2020-04-07
Pascal Merz
Merge force and shellFC elements
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2020-04-07
Mark Abraham
Replace EnumOption with EnumerationArrayOption
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2020-04-07
Pascal Merz
Require explicit MPI_COMM for gmx_bcast and gmx_barrier
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2020-04-07
M. Eric Irrgang
Prepare Python environments for GitLab CI pipeline.
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2020-04-07
Pascal Merz
Make global topology constant in energyOutput.printAnne...
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2020-04-07
Pascal Merz
Make global topology const in minimization
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