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Create and use SimulationInput module.
[alexxy/gromacs.git] / src /
2020-09-14 M. Eric IrrgangCreate and use SimulationInput module. tree | commitdiff
2020-09-14 Artem ZhmurovUse common device context header for OpenCL tree | commitdiff
2020-09-14 M. Eric IrrgangRefine the CMakeLists.txt for MPI gmxapi tests. tree | commitdiff
2020-09-13 Berk HessDecouple nsttcouple and nstpcouple from nstlist tree | commitdiff
2020-09-12 Mark AbrahamFix GPU device info broadcast with MPI tree | commitdiff
2020-09-11 ejjordanMove src/api cmake logic into src/api cmake file tree | commitdiff
2020-09-11 Paul BauerRemove leftover data after refactoring tree | commitdiff
2020-09-11 Paul BauerFix doxygen for unused parameters. tree | commitdiff
2020-09-11 Artem ZhmurovDefine stubs for GPU data structures in SYCL to make... tree | commitdiff
2020-09-10 Christian BlauSimplify and fix how lambda values are set tree | commitdiff
2020-09-10 Roland SchulzFix Visual Studio build tree | commitdiff
2020-09-10 Roland SchulzSimpify CheckpointData tree | commitdiff
2020-09-10 Artem ZhmurovUse common device context header for OpenCL tree | commitdiff
2020-09-10 Berk HessAdd angles to ListedForces selections tree | commitdiff
2020-09-10 Artem ZhmurovUse device information object instead of id when perfor... tree | commitdiff
2020-09-10 Berk HessFix memory corruption with strings in grompp tree | commitdiff
2020-09-10 Joe JordanReplace GMX_ASSERT with assert in vectypes.h tree | commitdiff
2020-09-10 Artem ZhmurovUnify more functions in CUDA and OpenCL implementations... tree | commitdiff
2020-09-09 M. Eric IrrgangExplicitly include STL headers used in test. tree | commitdiff
2020-09-09 Artem ZhmurovRestore GMX_FORCE_UPDATE_DEFAULT_GPU environment varibl... tree | commitdiff
2020-09-08 Alan GrayBug fix in call to deviceStreamManager constructor tree | commitdiff
2020-09-08 Andrey AlekseenkoFix clang-tidy warning tree | commitdiff
2020-09-08 Andrey AlekseenkoFix "GPU detection deactivated" message when it in... tree | commitdiff
2020-09-08 Pascal MerzMake legacy energy elements use CheckpointData tree | commitdiff
2020-09-08 Christian BlauAllow density-guided simulations to translate structure tree | commitdiff
2020-09-08 Pascal MerzRemove dependency of EnergyData on t_state tree | commitdiff
2020-09-08 Paul BauerMove densityfitting to its own directory tree | commitdiff
2020-09-07 Paul BauerFix output string for GPU support tree | commitdiff
2020-09-07 Christian BlauFix clang-format failure in coordinatetransformation.h tree | commitdiff
2020-09-07 Pascal MerzMake EnergyOutput::addDataAtEnergyStep independent... tree | commitdiff
2020-09-07 Artem ZhmurovRemove in-body comment from init_forcerec(...) function tree | commitdiff
2020-09-07 Artem ZhmurovFix clang-format tree | commitdiff
2020-09-07 M. Eric IrrgangReplace filename-based initialization functions. tree | commitdiff
2020-09-07 Christian BlauImplement affine coordinate transformation tree | commitdiff
2020-09-07 Artem ZhmurovAccess the device status directly, remove the getter tree | commitdiff
2020-09-06 Pascal MerzPrepare legacy checkpoint for modular simulator checkpo... tree | commitdiff
2020-09-06 Pascal MerzModular simulator: Simplify velocity update dispatch tree | commitdiff
2020-09-04 Christian BlauString to array conversion functions tree | commitdiff
2020-09-04 Pascal MerzIntroduce CheckpointData tree | commitdiff
2020-09-03 Pascal MerzRemove unnecessary friend declaration tree | commitdiff
2020-09-03 Magnus LundborgPrint lambda state to log file if using AWH for FEP. tree | commitdiff
2020-09-03 Alan GrayFix bug it GPU halo exchange initialization for continu... tree | commitdiff
2020-09-03 Pascal MerzMake dd_collect_vec independent of t_state tree | commitdiff
2020-09-02 Berk HessMove listed and wall forces out of do_force_lowlevel() tree | commitdiff
2020-09-02 Berk HessEnable splitting of listed interaction calculation tree | commitdiff
2020-09-02 Gilles GouaillardetFix improved SIMD angles() tree | commitdiff
2020-08-31 Paul BauerMerge branch 'release-2020' into master tree | commitdiff
2020-08-28 Berk HessAdd SIMD version of harmonic bonds tree | commitdiff
2020-08-27 Alan GrayAvoid seg fault when PME-PP GPU comm flag is used in... tree | commitdiff
2020-08-27 M. Eric IrrgangClarify t_inputrec allocation logic in runner.cpp. tree | commitdiff
2020-08-27 M. Eric IrrgangUse a heap object for inputrec in gmx::Mdrunner::mdrunn... tree | commitdiff
2020-08-27 Berk HessAdd ForceBuffers class tree | commitdiff
2020-08-26 Mark AbrahamPermit build with CUDA 11.0 tree | commitdiff
2020-08-26 Gilles Gouaillardetfix check_assign_interactions_atom() tree | commitdiff
2020-08-25 Magnus LundborgAvoid log(0) if probability is too low tree | commitdiff
2020-08-24 Artem ZhmurovMove GPU devices management into hardware subfolder tree | commitdiff
2020-08-20 Magnus LundborgMake it possible to use FEP lambda states as a reaction... tree | commitdiff
2020-08-20 Alan GrayFix bug in Lincs GPU setup tree | commitdiff
2020-08-17 Pascal MerzUse proper doxygen tags in modular simulator tree | commitdiff
2020-08-17 Paul BauerFix clang-format tree | commitdiff
2020-08-17 Mark AbrahamSupport oneAPI in gitlab CI tree | commitdiff
2020-08-17 Mark AbrahamFix isHostMemoryPinned for changes in CUDA 11.0 tree | commitdiff
2020-08-16 Pascal MerzModular simulator: Don't wrap std::function in unique_ptr tree | commitdiff
2020-08-14 Berk HessAdd SIMD bonded tests and improve SIMD angles() tree | commitdiff
2020-08-14 Artem ZhmurovFix DeviceStreamManager tests tree | commitdiff
2020-08-14 Pascal MerzIntroduce flexible ModularSimulatorAlgorithmBuilder... tree | commitdiff
2020-08-13 Berk HessAdd new FEP perturbation check functions tree | commitdiff
2020-08-13 Erik LindahlCMake SYCL & Intel OpenMP handling tree | commitdiff
2020-08-13 Christian BlauRemove superfluous math utility functions tree | commitdiff
2020-08-12 Jeff Hammondimplement AVX-512 second FMA detection tree | commitdiff
2020-08-12 Berk HessFix virtual site vsiten indexing bug tree | commitdiff
2020-08-10 Christian BlauMove density fitting checkpointing into state tree | commitdiff
2020-08-07 Christian BlauFixed the mis-fix tree | commitdiff
2020-08-07 Pascal MerzIntroduce GlobalCommunicationHelper tree | commitdiff
2020-08-07 Alan GrayRevert "Modernize STL usage" for fixedCapacityVector tree | commitdiff
2020-08-07 Berk HessAdd accumulation checks to ForeignLambdaTerms tree | commitdiff
2020-08-07 Pascal MerzImprove modular simulator builders tree | commitdiff
2020-08-07 Pascal MerzSeparate ISimulator interface and data tree | commitdiff
2020-08-06 Mark AbrahamKeep all the infra and the user happy tree | commitdiff
2020-08-04 Erik LindahlSimplified uniform GPU selection in CMake tree | commitdiff
2020-08-04 Alan GrayFix compilation issue: pass variable of expected type... tree | commitdiff
2020-07-31 Mark AbrahamMove code to prepare for multisim class tree | commitdiff
2020-07-31 Berk HessMove foreign potential energy accumulation tree | commitdiff
2020-07-30 M. Eric IrrgangMove sources for libgmxapi. tree | commitdiff
2020-07-29 M. Eric IrrgangUse GMXAPI CMake option guard for gmxapi target declara... tree | commitdiff
2020-07-29 Kevin BoydFix undefined behavior flagged by UBSAN tree | commitdiff
2020-07-29 Artem ZhmurovRevert c++-17 features that are not supported by CUDA... tree | commitdiff
2020-07-27 Artem ZhmurovFix clang-tidy warning tree | commitdiff
2020-07-27 Mark AbrahamFix RDTSCP handling tree | commitdiff
2020-07-24 Simon ChristAssertion string and typo fix tree | commitdiff
2020-07-20 Magnus LundborgTwo sets of coefficients for Coulomb FEP PME on GPU tree | commitdiff
2020-07-18 Pascal MerzFollow up to "Separate StatePropagatorData element... tree | commitdiff
2020-07-17 Pascal MerzIntroduce modular simulator exceptions tree | commitdiff
2020-07-15 Alexey ShvetsovAllow to compile template with gmx-lagacyapi enabled tree | commitdiff
2020-07-15 M. Eric IrrgangBegin moving installed interface to `api/` tree | commitdiff
2020-07-15 Pascal MerzSeparate Element from FreeEnergyPerturbationData tree | commitdiff
2020-07-15 Mark AbrahamDivide default communicator from DD communicators tree | commitdiff
2020-07-15 Artem ZhmurovFix the suspicious string literal error in GPU status... tree | commitdiff
2020-07-14 Pascal MerzSeparate energy data and element tree | commitdiff
2020-07-12 Christoph JunghansCMake: add OpenMP detection to exported target tree | commitdiff
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