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Minor clean-up to docker build script.
[alexxy/gromacs.git] / src /
2021-10-19 Roland SchulzFix warnings with Intel 2021.4 tree | commitdiff
2021-10-19 Andrey AlekseenkoFix SYCL PME Solve kernel tree | commitdiff
2021-10-19 Mark AbrahamAnother clang-tidy fix for new GPU code tree | commitdiff
2021-10-18 Andrey AlekseenkoMerge release-2021 into master tree | commitdiff
2021-10-18 Andrey AlekseenkoFix UB when generating local indices for constraints tree | commitdiff
2021-10-18 Mark AbrahamFix clang-tidy error in new GPU code tree | commitdiff
2021-10-18 Andrey AlekseenkoDisable PME Mixed mode with FEP tree | commitdiff
2021-10-14 Alan GrayPipeline GPU PME Spline/Spread with PP Comms tree | commitdiff
2021-10-14 Andrey AlekseenkoImprove stability of ContinuationIsExact tests tree | commitdiff
2021-10-13 Berk HessMade gromacs work again without MPI tree | commitdiff
2021-10-13 Andrey AlekseenkoFix fft/CMakeLists when compiling with hipSYCL tree | commitdiff
2021-10-13 Mark AbrahamImplement PME solve in SYCL tree | commitdiff
2021-10-13 Andrey AlekseenkoFix clang-tidy complaints tree | commitdiff
2021-10-12 Andrey AlekseenkoStop timers in GpuForceReduction with no atoms tree | commitdiff
2021-10-11 M. Eric IrrgangFix typo in code comment. tree | commitdiff
2021-10-11 Alan GrayBug fix for irregular replex steps with GPU update tree | commitdiff
2021-10-11 Berk HessFix issues in AWH BiasSharing test tree | commitdiff
2021-10-11 M. Eric IrrgangNormalize API tests. tree | commitdiff
2021-10-11 M. Eric IrrgangMore robust preparation for MPI tests. tree | commitdiff
2021-10-10 M. Eric IrrgangSatisfy nblib dependencies with updated library targets. tree | commitdiff
2021-10-09 Andrey AlekseenkoSYCL: Reduce local memory usage of LINCS kernel tree | commitdiff
2021-10-08 Sebastian KehlAdapt testcases for gapsys softcore tree | commitdiff
2021-10-06 Pascal MerzImplement pull for modular simulator tree | commitdiff
2021-10-06 Andrey AlekseenkoFix misc-misplaced-const and unused-parameter warnings tree | commitdiff
2021-10-06 Artem ZhmurovAdd constraints test with multiple molecules tree | commitdiff
2021-10-06 Andrey AlekseenkoFix SYCL LINCS kernel tree | commitdiff
2021-10-06 Andrey AlekseenkoSYCL: Add missing barrier to NBNXM energy reduction tree | commitdiff
2021-10-06 Artem ZhmurovAdd missing synchronization calls in CUDA version of... tree | commitdiff
2021-10-06 Alan GrayRework GPU halo and state propagator streams and depend... tree | commitdiff
2021-10-05 Berk HessMake AWH bias sharing more flexible tree | commitdiff
2021-10-05 Sebastian KehlClang-format. tree | commitdiff
2021-10-05 Sebastian KehlMore sc-gapsys templates plus fix unused warnigs. tree | commitdiff
2021-10-05 Sebastian KehlFix typo introduced during rebase. tree | commitdiff
2021-10-05 Sebastian KehlTemplate sc-gapsys functions on computeForces. tree | commitdiff
2021-10-05 Sebastian KehlUncapitalize sc-gapsys parameters in input. tree | commitdiff
2021-10-05 Sebastian KehlRename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ. tree | commitdiff
2021-10-05 Sebastian KehlRename sc-scale-X-gapsys to sc-gapsys-scale-X. tree | commitdiff
2021-10-05 Sebastian KehlGuard for epsfac equals zero in sc-gapsys. tree | commitdiff
2021-10-05 Sebastian KehlFix random fpe errors by proper initialization. tree | commitdiff
2021-10-05 Sebastian KehlClang-format. tree | commitdiff
2021-10-05 Sebastian KehlFix some more double literals. tree | commitdiff
2021-10-05 Sebastian KehlFix port of gapsys-LJ to simd. tree | commitdiff
2021-10-05 Sebastian KehlFix range checks for new parameters. tree | commitdiff
2021-10-05 Sebastian KehlFix sign in 14-interactions with sc-gapsys. tree | commitdiff
2021-10-05 Sebastian KehlIntroduce explicit parameters for gapsys-sc. tree | commitdiff
2021-10-05 Sebastian KehlRemove SoftcoreType::None. tree | commitdiff
2021-10-05 Sebastian KehlSwap position of sc-function in readir. tree | commitdiff
2021-10-05 Sebastian KehlReverse order of conditions. tree | commitdiff
2021-10-05 Sebastian KehlFix use of literals. tree | commitdiff
2021-10-05 Sebastian KehlRemove changes to the test cases. tree | commitdiff
2021-10-05 Sebastian KehlAdd gapsys softcore function. tree | commitdiff
2021-10-05 Gaurav GargFix force reduction dependencies with process-MPI and... tree | commitdiff
2021-10-04 Berk HessImprove transformation coordinate expression checks tree | commitdiff
2021-10-01 Berk HessAvoid overflows in free-energy kernel tree | commitdiff
2021-10-01 Roland SchulzSYCL: remove (un)flatten tree | commitdiff
2021-10-01 Andrey AlekseenkoSYCL: 3D FFT using oneMKL tree | commitdiff
2021-09-30 Andrey AlekseenkoFix clang format and suppres clang lint warning tree | commitdiff
2021-09-30 Berk HessPad RVec force buffer in ThreadForceBuffer tree | commitdiff
2021-09-30 Mark AbrahamAdd hipSYCL support to GPU 3DFFT tree | commitdiff
2021-09-29 Roland SchulzAdd missing includes tree | commitdiff
2021-09-29 Eliane BriandRelax requirement for bonded atom type names tree | commitdiff
2021-09-29 Dmitry MorozovActivate QMMM MDModule tree | commitdiff
2021-09-29 Alan GrayAvoid MPI sync for PME force sender GPU scheduling... tree | commitdiff
2021-09-29 Artem ZhmurovUse reference data in constraints tests tree | commitdiff
2021-09-29 Artem ZhmurovUpdate links to googletests and remove some refs to... tree | commitdiff
2021-09-29 Sebastian KehlClang-format of nb-fep-kernel tree | commitdiff
2021-09-29 Magnus LundborgSIMD support for nonbonded free-energy kernels tree | commitdiff
2021-09-29 Szilárd PállAllow disabling cj prefetch in the CUDA nbnxm kernels tree | commitdiff
2021-09-28 Mark AbrahamBuild internal muparser more simply tree | commitdiff
2021-09-28 Gaurav GargAdd HeFFTe based FFT backend tree | commitdiff
2021-09-28 Dmitry MorozovImplementation of QMMM, QMMMSimulationParameterSetup... tree | commitdiff
2021-09-28 Berk HessFix bug with vsites, DD, OpenMP and large systems tree | commitdiff
2021-09-27 Szilárd PállFix stepWork.useGpuXHalo on search steps tree | commitdiff
2021-09-27 Magnus Lundborg[RFC] Change nonbonded-fep-test reference data to analy... tree | commitdiff
2021-09-27 Mark AbrahamUse ObservablesReducer for LINCS RMSD computation tree | commitdiff
2021-09-25 Berk HessReplace DOMAINDECOMP macro by a renamed function tree | commitdiff
2021-09-25 Andrey AlekseenkoSYCL PME Gather kernel tree | commitdiff
2021-09-25 Mark AbrahamImprove ObservablesReducer and its handling tree | commitdiff
2021-09-24 Berk HessAlso use DD partitioning in serial tree | commitdiff
2021-09-24 Dmitry MorozovAdded QMMMOptions class for managing mdp and KVT I/O tree | commitdiff
2021-09-24 Mark AbrahamRemove unused declaration of function tree | commitdiff
2021-09-24 Artem ZhmurovFix clang-tidy warnings in pme and sim_utils tree | commitdiff
2021-09-23 Szilárd PállFix incorrect event dependency of GPU update tree | commitdiff
2021-09-23 Mark AbrahamInitialize t_inputrec properly tree | commitdiff
2021-09-23 Mark AbrahamUse ObservablesReducer for check of DD bonded interacti... tree | commitdiff
2021-09-23 ejjordanMake CpuPpLongRangeNonbondeds class tree | commitdiff
2021-09-23 Dmitry MorozovAdded QMMMForceProvider class for QMMM MdModule tree | commitdiff
2021-09-22 Roland SchulzFix compilation with GMX_USE_MUPARSER=None tree | commitdiff
2021-09-22 Roland SchulzFix out of bound vector access in vsites tree | commitdiff
2021-09-22 Mark AbrahamRemove ResidueTypeMap dependency from gmx chi tree | commitdiff
2021-09-22 Pascal MerzIntroduce expanded ensemble in modular simulator tree | commitdiff
2021-09-21 Andrey AlekseenkoSYCL PME Spread kernel tree | commitdiff
2021-09-21 Andrey AlekseenkoFix compilation with oneAPI 2021.2 and earlier tree | commitdiff
2021-09-21 Andrey AlekseenkoFix rare UB / assertion failure in MdlibUnitTest tree | commitdiff
2021-09-21 Berk HessExpanded the GetIrTest behavior to enable efficient... tree | commitdiff
2021-09-21 Berk HessPrepare ThreadedForceBuffer for FE kernel use tree | commitdiff
2021-09-20 Berk HessAdd Ewald coefficients to nonbonded fep test tree | commitdiff
2021-09-17 Andrey AlekseenkoSYCL: prepareGpuKernelArgument/launchGpuKernel tree | commitdiff
2021-09-17 Andrey AlekseenkoFix Clang warnings for built-in XDR libraries tree | commitdiff
2021-09-16 Andrey AlekseenkoMinor fixes to comments and Doxygen tree | commitdiff
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