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alexxy/gromacs.git
2020-10-20 Paul BauerRevert "GROMACS 2021 first beta release" commit | commitdiff | tree | snapshot
2020-10-20 Paul BauerGROMACS 2021 first beta release commit | commitdiff | tree | snapshot
2020-10-19 Paul BauerAdd release highlights commit | commitdiff | tree | snapshot
2020-10-19 Paul BauerRevert "Add muparser and CMake handling" commit | commitdiff | tree | snapshot
2020-10-19 Andrey AlekseenkoFix random doxygen warnings and typos commit | commitdiff | tree | snapshot
2020-10-19 Erik LindahlNew Twitter-based quote commit | commitdiff | tree | snapshot
2020-10-19 Alan GrayHalo exchange unit test for pre-existing CPU codepath commit | commitdiff | tree | snapshot
2020-10-18 Paul BauerEnable MSVC and MacOSX testing on Github commit | commitdiff | tree | snapshot
2020-10-16 Magnus LundborgWhen loading AWH user data do not convolve the bias... commit | commitdiff | tree | snapshot
2020-10-16 Alan GrayFix for force copy dependency of GPU force reduction commit | commitdiff | tree | snapshot
2020-10-16 Mark AbrahamFixes for clang 11 commit | commitdiff | tree | snapshot
2020-10-15 Andrey AlekseenkoIncrease tolerances for NBlibTest.SpcMethanolForcesAreC... commit | commitdiff | tree | snapshot
2020-10-14 Andrey AlekseenkoAdd static constexpr members to naming style guide commit | commitdiff | tree | snapshot
2020-10-14 Mark AbrahamFix compilation with MSVC commit | commitdiff | tree | snapshot
2020-10-14 Mark AbrahamFix string interpolation error commit | commitdiff | tree | snapshot
2020-10-14 Mark AbrahamFix bonded tests commit | commitdiff | tree | snapshot
2020-10-14 Andrey AlekseenkoRevert "CUDA nightly fail: Dirty hack" commit | commitdiff | tree | snapshot
2020-10-13 Joe JordanFix segfault in pull reading commit | commitdiff | tree | snapshot
2020-10-13 Paul BauerDo not validate build for external source management commit | commitdiff | tree | snapshot
2020-10-12 Gilles GouaillardetFix nblib flags commit | commitdiff | tree | snapshot
2020-10-12 Artem ZhmurovFix the seeding of PRNG when it is used instead of RG commit | commitdiff | tree | snapshot
2020-10-09 Szilárd PállFix NBLIB CMake error message commit | commitdiff | tree | snapshot
2020-10-09 Andrey Alekseenkoapi/nblib/tests/integrator.cpp: Minor changes commit | commitdiff | tree | snapshot
2020-10-09 Artem ZhmurovCool quote picking can freeze when hardware random... commit | commitdiff | tree | snapshot
2020-10-09 Andrey AlekseenkoTry to fix the nightly clang-tidy-9 build commit | commitdiff | tree | snapshot
2020-10-09 Berk HessAdd MTS support for pull and AWH commit | commitdiff | tree | snapshot
2020-10-09 Christian BlauRemove dysfunctional QMMM interface pt5 commit | commitdiff | tree | snapshot
2020-10-09 Paul BauerRemove under the hood editing of pdb files commit | commitdiff | tree | snapshot
2020-10-09 Magnus LundborgAWH: Remove random term from FEP tests commit | commitdiff | tree | snapshot
2020-10-08 M. Eric IrrgangClarify the GMX_BUILD_MDRUN_ONLY full testing instructions. commit | commitdiff | tree | snapshot
2020-10-08 Andrey AlekseenkoNBlibTest/IntegratorWorks: Initialize x's and v's commit | commitdiff | tree | snapshot
2020-10-08 Andrey AlekseenkoAdd explicit types to NB kernel type enums commit | commitdiff | tree | snapshot
2020-10-08 Andrey AlekseenkoSet CUDA hardware constants for CC 7.5, 8.6 commit | commitdiff | tree | snapshot
2020-10-08 Andrey AlekseenkoDevice management: Add SYCL GpuEventSynchronizer commit | commitdiff | tree | snapshot
2020-10-08 Andrey AlekseenkoActivate SYCL build on CI commit | commitdiff | tree | snapshot
2020-10-08 Artem ZhmurovAdd Andrey Alekseenko to the list of authors commit | commitdiff | tree | snapshot
2020-10-07 Andrey AlekseenkoAdd GpuRegionTimer for SYCL commit | commitdiff | tree | snapshot
2020-10-07 Erik LindahlNew release, new quotes! commit | commitdiff | tree | snapshot
2020-10-07 Mark AbrahamUpdate to oneAPI beta09 commit | commitdiff | tree | snapshot
2020-10-07 M. Eric IrrgangImprove gmxPythonDiscovery.cmake commit | commitdiff | tree | snapshot
2020-10-07 Andrey AlekseenkoMake LeapFrogGpu less tied to CUDA commit | commitdiff | tree | snapshot
2020-10-07 Paul BauerFix download location for regressiontests commit | commitdiff | tree | snapshot
2020-10-07 Andrey Alekseenkomdlib/tests/leapfrog: Make GPU tests more platform... commit | commitdiff | tree | snapshot
2020-10-07 Paul BauerFix SYCL compilation commit | commitdiff | tree | snapshot
2020-10-07 Paul BauerMerge branch 'origin/release-2020' into merge-release... commit | commitdiff | tree | snapshot
2020-10-06 Artem ZhmurovRemove unused canComputeOnGpu(...) function from device... commit | commitdiff | tree | snapshot
2020-10-06 Paul BauerSet proper deviceVendor with SYCL commit | commitdiff | tree | snapshot
2020-10-06 Artem ZhmurovSimplify GPU usage decision function signatures commit | commitdiff | tree | snapshot
2020-10-06 Paul BauerPrepare for GROMACS 2020.5 commit | commitdiff | tree | snapshot
2020-10-06 Paul BauerGROMACS version 2020.4 commit | commitdiff | tree | snapshot
2020-10-06 Andrey AlekseenkoFix logic in init_ewald_coulomb_force_table commit | commitdiff | tree | snapshot
2020-10-06 Artem ZhmurovUse new GPU infrastructure in MDLib tests commit | commitdiff | tree | snapshot
2020-10-05 Paul BauerAlways set DeviceVendor commit | commitdiff | tree | snapshot
2020-10-05 Paul BauerFix debug message location commit | commitdiff | tree | snapshot
2020-10-05 Paul BauerAdd muparser and CMake handling commit | commitdiff | tree | snapshot
2020-10-05 Berk HessRemove incorrect cycle suppression commit | commitdiff | tree | snapshot
2020-10-05 Paul BauerFix doxygen warnings commit | commitdiff | tree | snapshot
2020-10-05 M. Eric IrrgangDon't override user provided CMAKE_OSX_DEPLOYMENT_TARGET. commit | commitdiff | tree | snapshot
2020-10-05 Pascal MerzFix ForceBuffers compiler warning commit | commitdiff | tree | snapshot
2020-10-02 Mark AbrahamCleaned up CUDA compilation commit | commitdiff | tree | snapshot
2020-10-02 Paul BauerWork-around for RDRAND returning -1 on Ryzen commit | commitdiff | tree | snapshot
2020-10-02 M. Eric IrrgangHandle gmxapi tmpi parameters better. commit | commitdiff | tree | snapshot
2020-10-02 M. Eric IrrgangLet gmxapi installation record the GROMACS library... commit | commitdiff | tree | snapshot
2020-10-02 Paul BauerRemove anonymous namespace in ARM SVE header commit | commitdiff | tree | snapshot
2020-10-02 Joe JordanAdd tests for setStringEntry commit | commitdiff | tree | snapshot
2020-10-02 Mark AbrahamUpdate GoogleTest to v1.8.1 commit | commitdiff | tree | snapshot
2020-10-02 Christian BlauFix FEP lambda interpolation for reruns commit | commitdiff | tree | snapshot
2020-10-02 Alan GrayUse workload data structures for GPU halo exchange... commit | commitdiff | tree | snapshot
2020-10-02 Gilles Gouaillardetarm_sve: fix decr3Hsimd() commit | commitdiff | tree | snapshot
2020-10-01 Szilárd PállUpdate mdrun-performance.rst commit | commitdiff | tree | snapshot
2020-10-01 Gilles Gouaillardetdocs: add ARM+SVE support to the release notes and... commit | commitdiff | tree | snapshot
2020-10-01 Gilles Gouaillardethardware: detect ARM SVE architecture at runtime commit | commitdiff | tree | snapshot
2020-10-01 Gilles Gouaillardetcmake: use simd support for ARM+SVE commit | commitdiff | tree | snapshot
2020-10-01 Gilles Gouaillardetsimd: add support for aarch64+sve (ARM_SVE) commit | commitdiff | tree | snapshot
2020-10-01 Gilles Gouaillardetsimd: revamp the (templated) decr3Hsimd() subroutine commit | commitdiff | tree | snapshot
2020-10-01 Andrey AlekseenkoRemove ensureReferenceCount from OpenCL's GpuEventSynch... commit | commitdiff | tree | snapshot
2020-10-01 M. Eric IrrgangUse updated images for Python CI jobs. commit | commitdiff | tree | snapshot
2020-10-01 Artem ZhmurovAdd missing include into the tests comparison helper commit | commitdiff | tree | snapshot
2020-10-01 Paul BauerBreak up MPI tests commit | commitdiff | tree | snapshot
2020-10-01 Paul BauerFix post merge acceptance pipeline for release-2020 commit | commitdiff | tree | snapshot
2020-10-01 Berk HessMove computeSlowForces into stepWork commit | commitdiff | tree | snapshot
2020-10-01 Christian BlauFix the FEP lambda interpolation commit | commitdiff | tree | snapshot
2020-10-01 Andrey AlekseenkoDevice management: Add SYCL DeviceBuffer commit | commitdiff | tree | snapshot
2020-10-01 Pascal MerzUpdate modular simulator docs commit | commitdiff | tree | snapshot
2020-09-30 Joe JordanAdd nblib sample script commit | commitdiff | tree | snapshot
2020-09-30 Pascal MerzRegression-test-style Google tests for FEP commit | commitdiff | tree | snapshot
2020-09-30 M. Eric IrrgangRestrict gmxapi pytest tests to `-nt 2` commit | commitdiff | tree | snapshot
2020-09-30 Andrey AlekseenkoSquash SYCL DeviceContext and DeviceStream commit | commitdiff | tree | snapshot
2020-09-30 Berk HessMove computeSlowForces into stepWork commit | commitdiff | tree | snapshot
2020-09-30 Paul BauerUpdate CI on 2020 branch commit | commitdiff | tree | snapshot
2020-09-30 M. Eric IrrgangSpecify OMP_NUM_THREADS for Pyhon CI scripts. commit | commitdiff | tree | snapshot
2020-09-30 Mark AbrahamFix warnings issued by clang with nvcc commit | commitdiff | tree | snapshot
2020-09-30 Andrey AlekseenkoFix Doxygen formula generation commit | commitdiff | tree | snapshot
2020-09-30 Paul BauerRevert "Add new GROMACS logo and use it in the manual." commit | commitdiff | tree | snapshot
2020-09-30 Pascal MerzFix bug resetting mdatoms masses to lambda=0 state commit | commitdiff | tree | snapshot
2020-09-30 Pascal MerzFix #3655 commit | commitdiff | tree | snapshot
2020-09-30 Pascal MerzFix #3694 commit | commitdiff | tree | snapshot
2020-09-30 Paul BauerAdd new GROMACS logo and use it in the manual. commit | commitdiff | tree | snapshot
2020-09-30 Artem ZhmurovRestore destructor for GpuTest and gmx_hw_info_t commit | commitdiff | tree | snapshot
2020-09-29 Pascal MerzFix bug resetting mdatoms masses to lambda=0 state commit | commitdiff | tree | snapshot
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