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alexxy/gromacs.git
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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2020-10-22
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
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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2020-10-09
Andrey Alekseenko
api/nblib/tests/integrator.cpp: Minor changes
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2020-10-09
Artem Zhmurov
Cool quote picking can freeze when hardware random...
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2020-10-09
Andrey Alekseenko
Try to fix the nightly clang-tidy-9 build
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2020-10-09
Berk Hess
Add MTS support for pull and AWH
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2020-10-09
Christian Blau
Remove dysfunctional QMMM interface pt5
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2020-10-09
Paul Bauer
Remove under the hood editing of pdb files
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2020-10-09
Magnus Lundborg
AWH: Remove random term from FEP tests
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2020-10-08
M. Eric Irrgang
Clarify the GMX_BUILD_MDRUN_ONLY full testing instructions.
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2020-10-08
Andrey Alekseenko
NBlibTest/IntegratorWorks: Initialize x's and v's
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2020-10-08
Andrey Alekseenko
Add explicit types to NB kernel type enums
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2020-10-08
Andrey Alekseenko
Set CUDA hardware constants for CC 7.5, 8.6
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2020-10-08
Andrey Alekseenko
Device management: Add SYCL GpuEventSynchronizer
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2020-10-08
Andrey Alekseenko
Activate SYCL build on CI
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2020-10-08
Artem Zhmurov
Add Andrey Alekseenko to the list of authors
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2020-10-07
Andrey Alekseenko
Add GpuRegionTimer for SYCL
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2020-10-07
Erik Lindahl
New release, new quotes!
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2020-10-07
Paul Bauer
Fix excessive hackblock warning output
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2020-10-07
Mark Abraham
Update to oneAPI beta09
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2020-10-07
M. Eric Irrgang
Improve gmxPythonDiscovery.cmake
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2020-10-07
Andrey Alekseenko
Make LeapFrogGpu less tied to CUDA
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2020-10-07
Paul Bauer
Fix download location for regressiontests
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2020-10-07
Andrey Alekseenko
mdlib/tests/leapfrog: Make GPU tests more platform...
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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
Artem Zhmurov
Remove unused canComputeOnGpu(...) function from device...
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2020-10-06
Paul Bauer
Set proper deviceVendor with SYCL
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2020-10-06
Artem Zhmurov
Simplify GPU usage decision function signatures
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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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2020-10-06
Andrey Alekseenko
Fix logic in init_ewald_coulomb_force_table
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2020-10-06
Artem Zhmurov
Use new GPU infrastructure in MDLib tests
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2020-10-05
Paul Bauer
Always set DeviceVendor
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2020-10-05
Paul Bauer
Fix debug message location
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2020-10-05
Paul Bauer
Add muparser and CMake handling
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2020-10-05
Berk Hess
Remove incorrect cycle suppression
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2020-10-05
Paul Bauer
Fix doxygen warnings
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2020-10-05
M. Eric Irrgang
Don't override user provided CMAKE_OSX_DEPLOYMENT_TARGET.
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2020-10-05
Pascal Merz
Fix ForceBuffers compiler warning
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2020-10-02
Mark Abraham
Cleaned up CUDA compilation
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2020-10-02
Paul Bauer
Work-around for RDRAND returning -1 on Ryzen
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2020-10-02
M. Eric Irrgang
Handle gmxapi tmpi parameters better.
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2020-10-02
M. Eric Irrgang
Let gmxapi installation record the GROMACS library...
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2020-10-02
Paul Bauer
Remove anonymous namespace in ARM SVE header
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2020-10-02
Joe Jordan
Add tests for setStringEntry
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2020-10-02
Mark Abraham
Update GoogleTest to v1.8.1
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2020-10-02
Christian Blau
Fix FEP lambda interpolation for reruns
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2020-10-02
Alan Gray
Use workload data structures for GPU halo exchange...
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2020-10-02
Gilles Gouaillardet
arm_sve: fix decr3Hsimd()
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2020-10-01
Szilárd Páll
Update mdrun-performance.rst
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2020-10-01
Gilles Gouaillardet
docs: add ARM+SVE support to the release notes and...
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