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alexxy/gromacs.git
2020-08-17 Mark AbrahamRestore use of CUDA 11.0 in CI commit | commitdiff | tree | snapshot
2020-08-17 Paul BauerFix clang-format commit | commitdiff | tree | snapshot
2020-08-17 Mark AbrahamBuild fewer unnecessary SIMD kernels in CI commit | commitdiff | tree | snapshot
2020-08-17 Mark AbrahamSupport oneAPI in gitlab CI commit | commitdiff | tree | snapshot
2020-08-17 Paul BauerReduce artifact size commit | commitdiff | tree | snapshot
2020-08-17 Mark AbrahamStopped using images in biophysics Docker repository commit | commitdiff | tree | snapshot
2020-08-17 Mark AbrahamAvoid builds with RelWithDebInfo commit | commitdiff | tree | snapshot
2020-08-17 Mark AbrahamFix isHostMemoryPinned for changes in CUDA 11.0 commit | commitdiff | tree | snapshot
2020-08-16 Pascal MerzModular simulator: Don't wrap std::function in unique_ptr commit | commitdiff | tree | snapshot
2020-08-14 Berk HessAdd SIMD bonded tests and improve SIMD angles() commit | commitdiff | tree | snapshot
2020-08-14 Artem ZhmurovFix DeviceStreamManager tests commit | commitdiff | tree | snapshot
2020-08-14 Pascal MerzIntroduce flexible ModularSimulatorAlgorithmBuilder... commit | commitdiff | tree | snapshot
2020-08-13 Berk HessAdd new FEP perturbation check functions commit | commitdiff | tree | snapshot
2020-08-13 Erik LindahlCMake SYCL & Intel OpenMP handling commit | commitdiff | tree | snapshot
2020-08-13 Christian BlauRemove superfluous math utility functions commit | commitdiff | tree | snapshot
2020-08-12 Mark AbrahamRevert to CUDA 10 image for CI commit | commitdiff | tree | snapshot
2020-08-12 Jeff Hammondimplement AVX-512 second FMA detection commit | commitdiff | tree | snapshot
2020-08-12 Berk HessFix virtual site vsiten indexing bug commit | commitdiff | tree | snapshot
2020-08-10 Christian BlauMove density fitting checkpointing into state commit | commitdiff | tree | snapshot
2020-08-07 Pascal MerzIntroduce GlobalCommunicationHelper commit | commitdiff | tree | snapshot
2020-08-07 Mark AbrahamFix release build warning commit | commitdiff | tree | snapshot
2020-08-07 Alan GrayRevert "Modernize STL usage" for fixedCapacityVector commit | commitdiff | tree | snapshot
2020-08-07 Berk HessAdd accumulation checks to ForeignLambdaTerms commit | commitdiff | tree | snapshot
2020-08-07 Pascal MerzImprove modular simulator builders commit | commitdiff | tree | snapshot
2020-08-07 Pascal MerzSeparate ISimulator interface and data commit | commitdiff | tree | snapshot
2020-08-06 Mark AbrahamKeep all the infra and the user happy commit | commitdiff | tree | snapshot
2020-08-06 Mark AbrahamUpdate minimum tested CUDA to 11.0 commit | commitdiff | tree | snapshot
2020-08-04 Erik LindahlSimplified uniform GPU selection in CMake commit | commitdiff | tree | snapshot
2020-08-04 Alan GrayFix compilation issue: pass variable of expected type... commit | commitdiff | tree | snapshot
2020-08-03 M. Eric IrrgangPrevent failed commandline_operation from publishing... commit | commitdiff | tree | snapshot
2020-08-03 M. Eric IrrgangMinor additions to gmxapi install.rst commit | commitdiff | tree | snapshot
2020-08-03 M. Eric IrrgangUse importlib_resources in Python 3.6 images. commit | commitdiff | tree | snapshot
2020-07-31 M. Eric IrrgangNormalize docker image names. commit | commitdiff | tree | snapshot
2020-07-31 M. Eric IrrgangFix some minor typesetting issues. commit | commitdiff | tree | snapshot
2020-07-31 M. Eric IrrgangImprove install docs links. commit | commitdiff | tree | snapshot
2020-07-31 Mark AbrahamMove code to prepare for multisim class commit | commitdiff | tree | snapshot
2020-07-31 Mark AbrahamRelease configs were using a wrong build type commit | commitdiff | tree | snapshot
2020-07-31 Berk HessMove foreign potential energy accumulation commit | commitdiff | tree | snapshot
2020-07-30 M. Eric IrrgangMove sources for libgmxapi. commit | commitdiff | tree | snapshot
2020-07-30 M. Eric IrrgangRemove disabled test for superseded feature. commit | commitdiff | tree | snapshot
2020-07-30 M. Eric IrrgangIgnore a generated file. commit | commitdiff | tree | snapshot
2020-07-29 M. Eric IrrgangUse GMXAPI CMake option guard for gmxapi target declara... commit | commitdiff | tree | snapshot
2020-07-29 Kevin BoydFix undefined behavior flagged by UBSAN commit | commitdiff | tree | snapshot
2020-07-29 Artem ZhmurovRevert c++-17 features that are not supported by CUDA... commit | commitdiff | tree | snapshot
2020-07-29 Artem ZhmurovRevert c++-17 features that are not supported by CUDA... commit | commitdiff | tree | snapshot
2020-07-27 Mark AbrahamFix warnings in release builds commit | commitdiff | tree | snapshot
2020-07-27 Artem ZhmurovFix clang-tidy warning commit | commitdiff | tree | snapshot
2020-07-27 Mark AbrahamFix RDTSCP handling commit | commitdiff | tree | snapshot
2020-07-24 Simon ChristAssertion string and typo fix commit | commitdiff | tree | snapshot
2020-07-20 Magnus LundborgTwo sets of coefficients for Coulomb FEP PME on GPU commit | commitdiff | tree | snapshot
2020-07-18 Pascal MerzFollow up to "Separate StatePropagatorData element... commit | commitdiff | tree | snapshot
2020-07-17 Pascal MerzIntroduce modular simulator exceptions commit | commitdiff | tree | snapshot
2020-07-15 M. Eric IrrgangBegin moving installed interface to `api/` commit | commitdiff | tree | snapshot
2020-07-15 Pascal MerzSeparate Element from FreeEnergyPerturbationData commit | commitdiff | tree | snapshot
2020-07-15 Mark AbrahamDivide default communicator from DD communicators commit | commitdiff | tree | snapshot
2020-07-15 Artem ZhmurovFix the suspicious string literal error in GPU status... commit | commitdiff | tree | snapshot
2020-07-14 Pascal MerzSeparate energy data and element commit | commitdiff | tree | snapshot
2020-07-11 Christoph Junghanscmake: export cxx standard commit | commitdiff | tree | snapshot
2020-07-10 M. Eric IrrgangFix libgromacs CMake target install syntax. commit | commitdiff | tree | snapshot
2020-07-09 Pascal MerzDivide default communicator from DD communicators commit | commitdiff | tree | snapshot
2020-07-08 Mark AbrahamFix issues found with clang-tidy commit | commitdiff | tree | snapshot
2020-07-08 Kevin BoydUse signed arithmetic in enumeration helper commit | commitdiff | tree | snapshot
2020-07-08 Kevin BoydEnforce unsigned type in flags. commit | commitdiff | tree | snapshot
2020-07-08 Pascal MerzSeparate StatePropagatorData element commit | commitdiff | tree | snapshot
2020-07-07 Christian BlauMove finalising routine into mtop commit | commitdiff | tree | snapshot
2020-07-07 Paul BauerMove densityfitting to its own directory commit | commitdiff | tree | snapshot
2020-07-07 Kevin BoydFix unsigned integer overflow bug in spline tables commit | commitdiff | tree | snapshot
2020-07-07 Kevin BoydAdd stricter ASAN checks commit | commitdiff | tree | snapshot
2020-07-07 Pascal MerzAnnotate modular simulator headers with exposure level commit | commitdiff | tree | snapshot
2020-07-07 Artem ZhmurovMake cl_nbparam into a struct commit | commitdiff | tree | snapshot
2020-07-06 Berk HessMove foreign potential energy accumulation commit | commitdiff | tree | snapshot
2020-07-06 Roland SchulzModernize STL usage commit | commitdiff | tree | snapshot
2020-07-06 Kevin BoydAvoid overflow in RNG commit | commitdiff | tree | snapshot
2020-07-05 Gaurav GargFix cycle counters for "comm.coord" and "Wait + Comm... commit | commitdiff | tree | snapshot
2020-07-03 Joe JordanUse vector in atoms2md instead of pointer commit | commitdiff | tree | snapshot
2020-07-03 Pascal MerzSeparate ModularSimulator and ModularSimulatorAlgorithm commit | commitdiff | tree | snapshot
2020-07-02 Christian BlauCoordinate transformation on single RVecs commit | commitdiff | tree | snapshot
2020-07-01 Roland SchulzSimplify Iterators commit | commitdiff | tree | snapshot
2020-07-01 Paul BauerRevert "Make everything run on Gitlab infrastructure." commit | commitdiff | tree | snapshot
2020-07-01 Christian BlauUpdated the change management documentation commit | commitdiff | tree | snapshot
2020-07-01 M. Eric IrrgangClean up simulatorbuilder.h commit | commitdiff | tree | snapshot
2020-07-01 Paul BauerDisable failing builds for master branch commit | commitdiff | tree | snapshot
2020-06-29 Paul BauerMake everything run on Gitlab infrastructure. commit | commitdiff | tree | snapshot
2020-06-27 M. Eric IrrgangAdd missing ABI header. commit | commitdiff | tree | snapshot
2020-06-26 ejjordanIncrease BD ulp tolerance to avoid spurious test failures commit | commitdiff | tree | snapshot
2020-06-26 Roland SchulzChange ArrayRef to use a proper iterator commit | commitdiff | tree | snapshot
2020-06-26 Paul BauerMinor cleanup in gmx bar commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangImplement SimulatorBuilder.add() for BoxDeformationHandle. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangUse TopologyData. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangUse IonSwapping parameter. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangUse CenterOfMassPulling commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangUse ReplicaExchange member instead of build() argument. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangUse SimulatorModules parameter. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangUse InteractiveMD SimulatorBuilder parameter. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangUse LegacyInput. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangUse ConstraintsParam. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangMove Profiling parameter out of simulatorbuilder.build() commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangUse SimulatorEnv commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangImplement remaining SimulatorBuilder.add() methods. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangInterface for remaining SimulatorBuilder.add() methods. commit | commitdiff | tree | snapshot
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