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alexxy/gromacs.git
2021-08-10 Mark AbrahamImprove testutils infrastructure commit | commitdiff | tree | snapshot
2021-08-09 Artem ZhmurovAdd SYCL SETTLE kernel commit | commitdiff | tree | snapshot
2021-08-09 M. Eric IrrgangFix GMX_PYTHON_PACKAGE option. commit | commitdiff | tree | snapshot
2021-08-09 Andrey AlekseenkoOnly enable GPU FFT test for build supporting it commit | commitdiff | tree | snapshot
2021-08-09 M. Eric IrrgangMinor clean-up to sample_restraint tests. commit | commitdiff | tree | snapshot
2021-08-07 Mark AbrahamAvoid expensive atom-type lookups in grompp commit | commitdiff | tree | snapshot
2021-08-06 M. Eric IrrgangAdd a helpful dev docs link. commit | commitdiff | tree | snapshot
2021-08-05 Mark AbrahamLift atom type lookup out of inner loops commit | commitdiff | tree | snapshot
2021-08-04 Andrey AlekseenkoRemove leftover licenses for optional and string_view commit | commitdiff | tree | snapshot
2021-08-03 Mark AbrahamAdd GPU 3D FFT tests commit | commitdiff | tree | snapshot
2021-08-03 Mark AbrahamUpdate bundled GoogleTest to current HEAD commit | commitdiff | tree | snapshot
2021-08-03 Erik LindahlReorganize COPYING file for auto-detection of licenses commit | commitdiff | tree | snapshot
2021-08-03 Andrey AlekseenkoRemove StatePropagatorDataGpu::getVelocitiesReadyOnDevi... commit | commitdiff | tree | snapshot
2021-08-02 Mark AbrahamUpdate to support CUDA 11.4 commit | commitdiff | tree | snapshot
2021-08-02 Erik LindahlAdd LICENSE file to make GitLab detect LGPL v2.1 commit | commitdiff | tree | snapshot
2021-08-02 Mark AbrahamFix style violations commit | commitdiff | tree | snapshot
2021-08-01 Alan GrayRemove MPI comm from GPU PME-PP force transfer initiation commit | commitdiff | tree | snapshot
2021-07-30 Szilárd PállOnly define GMX_SYCL_DPCPP macro in SYLC builds commit | commitdiff | tree | snapshot
2021-07-30 Mark AbrahamSimplify short-circuit logic in grompp commit | commitdiff | tree | snapshot
2021-07-29 Mark AbrahamCheck nvcc accepts flags before using them commit | commitdiff | tree | snapshot
2021-07-28 Mark AbrahamOptimize grompp VDW parameter-generation allocations commit | commitdiff | tree | snapshot
2021-07-26 Andrey AlekseenkoRemove duplicate waiting for coordinates commit | commitdiff | tree | snapshot
2021-07-09 Andrey AlekseenkoFix Doxygen issues introduced in 997d9e02 (MR !1783) commit | commitdiff | tree | snapshot
2021-07-07 Pascal MerzFix modular simulator MTTK commit | commitdiff | tree | snapshot
2021-07-02 Andrey AlekseenkoAvoid passing a temporary object to emplace_back commit | commitdiff | tree | snapshot
2021-06-30 Pascal MerzUse MDP database for simulator equivalence tests commit | commitdiff | tree | snapshot
2021-06-30 Mark AbrahamTest with newer compilers in CI commit | commitdiff | tree | snapshot
2021-06-30 Berk HessPort basic pull test to gtest framework commit | commitdiff | tree | snapshot
2021-06-30 Andrey AlekseenkoFix GCC warning commit | commitdiff | tree | snapshot
2021-06-29 Mark AbrahamMove GPU 3D FFT code to fft module commit | commitdiff | tree | snapshot
2021-06-29 M. Eric IrrgangTest gmxapi and clients through Py 3.9. commit | commitdiff | tree | snapshot
2021-06-29 M. Eric IrrgangFix python_packaging Dockerfiles. commit | commitdiff | tree | snapshot
2021-06-29 Paul BauerMerge branch release-2021 into master commit | commitdiff | tree | snapshot
2021-06-29 M. Eric IrrgangAllow gmxapi.commandline.cli to check GMXBIN. commit | commitdiff | tree | snapshot
2021-06-29 Andrey AlekseenkoRevert "Enable back floating-point exceptions for SYCL... commit | commitdiff | tree | snapshot
2021-06-29 Dmitry MorozovFix leak in copy_t_atoms commit | commitdiff | tree | snapshot
2021-06-28 Joe JordanAdd nblib virials function with test commit | commitdiff | tree | snapshot
2021-06-28 M. Eric IrrgangRestore gmxapi._gmxapi.add_mdmodule() Python functionality. commit | commitdiff | tree | snapshot
2021-06-26 Mark AbrahamDecouple PME GPU 3DFFT from PME GPU module commit | commitdiff | tree | snapshot
2021-06-25 Paul BauerFix wallcycle counting commit | commitdiff | tree | snapshot
2021-06-25 M. Eric Irrgangapply reviewer suggestions commit | commitdiff | tree | snapshot
2021-06-25 M. Eric IrrgangDon't run full CI when stages fail. commit | commitdiff | tree | snapshot
2021-06-24 Mark AbrahamUpdate hipSYCL CI container commit | commitdiff | tree | snapshot
2021-06-24 M. Eric IrrgangLet gmxapi.commandline access GROMACS installation... commit | commitdiff | tree | snapshot
2021-06-24 M. Eric IrrgangRequire Python 3.7 for gmxapi in GROMACS 2022 commit | commitdiff | tree | snapshot
2021-06-24 ejjordanIntroduce AngleInteractionType commit | commitdiff | tree | snapshot
2021-06-24 Andrey AlekseenkoSYCL NBNXM: Use hand-crafted energy reduction commit | commitdiff | tree | snapshot
2021-06-23 Andrey AlekseenkoEnable back floating-point exceptions for SYCL build commit | commitdiff | tree | snapshot
2021-06-22 Mark AbrahamActivate the existing 20.04 CI containers commit | commitdiff | tree | snapshot
2021-06-21 Eliane BriandReworked convert-tpr runtime extension commit | commitdiff | tree | snapshot
2021-06-21 Mark AbrahamContinue fixing warnings with clang as host compiler commit | commitdiff | tree | snapshot
2021-06-18 Andrey AlekseenkoMinor docs fixes commit | commitdiff | tree | snapshot
2021-06-18 Berk HessSpeed up grompp LJ parameter generation commit | commitdiff | tree | snapshot
2021-06-18 Mark AbrahamSuppressed -Wold-style-cast for clang as nvcc host... commit | commitdiff | tree | snapshot
2021-06-18 Andrey AlekseenkoUpdate device detection code for hipSYCL commit | commitdiff | tree | snapshot
2021-06-18 Alexey ShvetsovAllow to build and install nblib and gmxapi without... commit | commitdiff | tree | snapshot
2021-06-18 Pascal MerzIntroduce ReferenceTemperatureManager commit | commitdiff | tree | snapshot
2021-06-17 Mark AbrahamFixed docs build commit | commitdiff | tree | snapshot
2021-06-17 Mark AbrahamFix warnings when clang is the CUDA host compiler commit | commitdiff | tree | snapshot
2021-06-17 Andrey AlekseenkoFix clang-format in src/gromacs/fft/fft_mkl.cpp commit | commitdiff | tree | snapshot
2021-06-17 Andrey AlekseenkoSYCL: Reduce the number of atomic ops in NBNXM fShift... commit | commitdiff | tree | snapshot
2021-06-17 Andrey AlekseenkoImprove hipSYCL GpuEventSynchronizer implementation commit | commitdiff | tree | snapshot
2021-06-17 Mark AbrahamRework -Weverything commit | commitdiff | tree | snapshot
2021-06-16 Mark AbrahamMake doxygen assertion more helpful commit | commitdiff | tree | snapshot
2021-06-16 Mark AbrahamUse doxygen properly commit | commitdiff | tree | snapshot
2021-06-16 Paul BauerRemove workaround for old clang commit | commitdiff | tree | snapshot
2021-06-16 Mark AbrahamUse 20.04 for docs build commit | commitdiff | tree | snapshot
2021-06-16 M. Eric IrrgangImprove robustness of StopSignalClient test. commit | commitdiff | tree | snapshot
2021-06-16 Pascal MerzPrepare free energy element for external FEP state... commit | commitdiff | tree | snapshot
2021-06-16 Joe JordanUse unique_ptr<ListedForcesGpu> in forcerec commit | commitdiff | tree | snapshot
2021-06-16 Mark AbrahamFix reporting of quadrupole moment commit | commitdiff | tree | snapshot
2021-06-15 Mark AbrahamUpdate interface of gmx_stats_t commit | commitdiff | tree | snapshot
2021-06-15 Mark AbrahamSupport testing CUDA-aware MPI in CI commit | commitdiff | tree | snapshot
2021-06-15 Mark AbrahamRemove some NOLINT now that clang-tidy-11 is required commit | commitdiff | tree | snapshot
2021-06-11 Andrey AlekseenkoSYCL: Shorten mangled kernel name types commit | commitdiff | tree | snapshot
2021-06-11 Joe JordanAdd createNbnxmCPU, usage, and test commit | commitdiff | tree | snapshot
2021-06-10 Paul BauerUpdate parts of the CPU CMAP kernel commit | commitdiff | tree | snapshot
2021-06-10 Pascal MerzRefactor temperature annealing commit | commitdiff | tree | snapshot
2021-06-10 Pascal MerzAllow elements to schedule pre-step and post-step functions commit | commitdiff | tree | snapshot
2021-06-09 Andrey AlekseenkoRemove some unused-but-set variables commit | commitdiff | tree | snapshot
2021-06-09 Andrey AlekseenkoBump hipSYCL version in the CI container commit | commitdiff | tree | snapshot
2021-06-09 Artem ZhmurovUse [..] instead of at(..) in LINCS GPU data management... commit | commitdiff | tree | snapshot
2021-06-09 Joe JordanMove nbnxm setup responsibility to its own files and... commit | commitdiff | tree | snapshot
2021-06-09 Artem ZhmurovCompute reference indices in GPU LINCS upon data prepar... commit | commitdiff | tree | snapshot
2021-06-09 Joe JordanExpose and test getVdwKernelType commit | commitdiff | tree | snapshot
2021-06-09 Paul BauerAdd .clang-tidy file for nbnxn tests commit | commitdiff | tree | snapshot
2021-06-09 Joe JordanExtend nblib listed pbc holder and template kernels commit | commitdiff | tree | snapshot
2021-06-09 Pascal MerzPrepare simulated annealing refactoring commit | commitdiff | tree | snapshot
2021-06-08 Joe JordanCoulombKernelType enum, lookup function, and tests commit | commitdiff | tree | snapshot
2021-06-08 Pascal MerzUnify FEP period setting commit | commitdiff | tree | snapshot
2021-06-08 Szilárd PállWork around hipSYCL buffer reinterpret error commit | commitdiff | tree | snapshot
2021-06-08 M. Eric IrrgangRemove gmxapi roadmap.rst and acceptance tests. commit | commitdiff | tree | snapshot
2021-06-08 Andrey AlekseenkoFix clang-tidy complaints commit | commitdiff | tree | snapshot
2021-06-08 Paul BauerAllow selection of rocm version to install commit | commitdiff | tree | snapshot
2021-06-08 Mark AbrahamUnite the post-DD-partition update of the local topology commit | commitdiff | tree | snapshot
2021-06-07 Mark AbrahamAdd hasPerturbedChargeIn14Interaction to atomInfo bits commit | commitdiff | tree | snapshot
2021-06-07 Pascal MerzIntroduce Trotter decomposition / MTTK for modular... commit | commitdiff | tree | snapshot
2021-06-07 Paul BauerUse enum class for checkpoint version commit | commitdiff | tree | snapshot
2021-06-07 Mark AbrahamMake LocalTopologyChecker class and hide implementation... commit | commitdiff | tree | snapshot
2021-06-07 ejjordanRename some paramters in nblib listed forces commit | commitdiff | tree | snapshot
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