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alexxy/gromacs.git
2020-11-12
M. Eric Irrgang
Provide common library headers through new CMake target.
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2020-11-11
Andrey Alekseenko
Make eelType and evdwType scoped enums, + cleanup
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2020-11-09
M. Eric Irrgang
Help clients find dependencies of imported CMake targets.
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2020-11-05
Andrey Alekseenko
Slightly refactor AmdZen1 detection code
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2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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2020-11-05
Berk Hess
Disable MTS with SD integrator
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2020-11-05
Magnus Lundborg
Set pbcatom_input in order to pass later checks
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2020-11-05
Berk Hess
Copy position restraint parameters with MTS
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2020-11-05
Mark Abraham
Improve issues with CUDA interacting with std flags
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2020-11-04
Alan Gray
Allow GPU update without GPU DD
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2020-11-04
Mark Abraham
Fix use of config.h in halo exchange tests
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2020-11-04
Mark Abraham
Remove logging from hardware detection
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2020-11-04
Joe Jordan
NBLIB listed forces API update
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2020-11-04
M. Eric Irrgang
Establish `api/` as the home for installed headers.
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2020-11-03
Alan Gray
Add more halo exchange unit test variations
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2020-11-03
Szilárd Páll
Add missing wallcycle_stop
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2020-11-03
Alan Gray
Extend halo exchange unit test to GPU codepath
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2020-11-03
Gilles Gouaillardet
timing: try to directly retrieve gmx_cycles_calibrate...
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2020-11-03
Magnus Lundborg
Remove TODO regarding AWH cover threshold along lambda...
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2020-11-03
Artem Zhmurov
Make the message why GPU bondeds are not available...
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2020-11-03
Paul Bauer
Add Clang CUDA build to CI
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2020-11-02
ejjordan
Update to nblib non-bonded backend
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2020-11-02
M. Eric Irrgang
Remove an unnecessary transitive dependency of imported...
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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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2020-10-30
Joe Jordan
Introduce nblib versioning
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2020-10-30
Andrey Alekseenko
Rework handling of PATH-like variables in GMXRC.bash/zsh
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2020-10-30
Szilárd Páll
Clang format
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2020-10-30
Szilárd Páll
Add fvec doxygen
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2020-10-30
Szilárd Páll
Fix AMD OpenCL float3 array optimization bug
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2020-10-29
Paul Bauer
Fix CUDA code issues
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2020-10-29
Andrey Alekseenko
Narrow-down Intel-specific #ifdef's
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2020-10-29
Paul Bauer
Default initialize pull datastructures
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2020-10-28
Andrey Alekseenko
Make dispatchTemplatedFunction compatible with MSVC
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2020-10-28
Berk Hess
Correct AWH initial histogram size
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2020-10-28
Gilles Gouaillardet
options: add the eftCSV OptionFileType
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2020-10-28
Andrey Alekseenko
Add dispatchTemplatedFunction
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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
M. Eric Irrgang
Use the correct CI script for sample_restraint jobs.
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2020-10-27
Szilárd Páll
Fix clang-tidy v10 warnigns in OpenCL kernels
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2020-10-27
M. Eric Irrgang
Normalize FindMPI hints.
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2020-10-27
M. Eric Irrgang
Clarify behavior of LegacyMdrunOptions.
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2020-10-27
Berk Hess
Refactor MTS preprocessing and checking
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2020-10-27
M. Eric Irrgang
Update image names in job definitions.
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2020-10-27
Artem Zhmurov
Remove unused velocity scaling enum value
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2020-10-27
Paul Bauer
Don't deploy nightly webpages
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2020-10-26
M. Eric Irrgang
Tell gmxapi to look for MPI, when appropriate.
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2020-10-26
Roland Schulz
Make install-guide MPI consistent
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2020-10-26
Artem Zhmurov
Clear constraints RMSD values upon domains reset
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2020-10-24
Paul Bauer
Disallow OpenMP on Windows in CI
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2020-10-24
Szilárd Páll
Exclude CUDA 10.2 as well from C++17 compilation
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2020-10-23
Roland Schulz
Fix warning with OneAPI compiler and AVX512
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2020-10-23
M. Eric Irrgang
Update Docker image build scripts.
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2020-10-23
Mark Abraham
Merge branch release-2021
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2020-10-22
Paul Bauer
Fix propagating flags for Intel + Windows
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2020-10-22
M. Eric Irrgang
Use updated CI pipeline rules for Python package tests.
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2020-10-22
Artem Zhmurov
Introduce intermediate variable so that compiler will...
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2020-10-22
Paul Bauer
Fix static linking with MSVC
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2020-10-22
Artem Zhmurov
Fix formatting of the authors list
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2020-10-22
Mark Abraham
Compile host code with c++14 where needed
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2020-10-22
Szilárd Páll
Add missing GPU force reduction cycle counting
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2020-10-22
Paul Bauer
Prepare master for 2022
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2020-10-22
Andrey Alekseenko
TrajectoryElement: initialize and rename logWritingStep_
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2020-10-22
Mark Abraham
Suppress warnings from clang with nvcc more widely
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2020-10-21
Szilárd Páll
Add missing cycle counting for GPU halo exchange calls
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2020-10-21
Mark Abraham
Fix C++ language flag propagation to nvcc
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2020-10-21
Paul Bauer
Only build nblib tests when requested
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2020-10-21
Andrey Alekseenko
Revert "densityfit: Fix inconsistent use of iterators"
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2020-10-21
Andrey Alekseenko
densityfit: Fix inconsistent use of iterators
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2020-10-20
M. Eric Irrgang
Update gmxapi version details.
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2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-20
Szilárd Páll
Allow gcc-9 on Power 9
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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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2020-10-19
Andrey Alekseenko
Fix random doxygen warnings and typos
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2020-10-19
Erik Lindahl
New Twitter-based quote
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2020-10-19
Alan Gray
Halo exchange unit test for pre-existing CPU codepath
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2020-10-18
Paul Bauer
Enable MSVC and MacOSX testing on Github
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2020-10-16
Magnus Lundborg
When loading AWH user data do not convolve the bias...
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2020-10-16
Alan Gray
Fix for force copy dependency of GPU force reduction
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2020-10-16
Mark Abraham
Fixes for clang 11
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2020-10-15
Andrey Alekseenko
Increase tolerances for NBlibTest.SpcMethanolForcesAreC...
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2020-10-14
Andrey Alekseenko
Add static constexpr members to naming style guide
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2020-10-14
Mark Abraham
Fix compilation with MSVC
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2020-10-14
Mark Abraham
Fix string interpolation error
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2020-10-14
Mark Abraham
Fix bonded tests
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2020-10-14
Andrey Alekseenko
Revert "CUDA nightly fail: Dirty hack"
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2020-10-13
Paul Bauer
Fix missing copyright and release notes
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2020-10-13
Joe Jordan
Fix segfault in pull reading
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2020-10-13
Christian Blau
Add missing header in shake to fix mac clang compilation
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2020-10-13
Paul Bauer
Do not validate build for external source management
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2020-10-12
Gilles Gouaillardet
Fix nblib flags
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2020-10-12
Artem Zhmurov
Fix the seeding of PRNG when it is used instead of RG
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2020-10-09
Szilárd Páll
Fix NBLIB CMake error message
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