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Replace filename-based initialization functions.
[alexxy/gromacs.git] / src /
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
2020-07-11 M. Eric IrrgangFix libgromacs CMake target install syntax. tree | commitdiff
2020-07-11 Christoph Junghanscmake: export cxx standard tree | commitdiff
2020-07-10 M. Eric IrrgangFix libgromacs CMake target install syntax. tree | commitdiff
2020-07-09 Pascal MerzDivide default communicator from DD communicators tree | commitdiff
2020-07-08 Mark AbrahamFix issues found with clang-tidy tree | commitdiff
2020-07-08 Kevin BoydUse signed arithmetic in enumeration helper tree | commitdiff
2020-07-08 Kevin BoydEnforce unsigned type in flags. tree | commitdiff
2020-07-08 Pascal MerzSeparate StatePropagatorData element tree | commitdiff
2020-07-07 Christian BlauMove finalising routine into mtop tree | commitdiff
2020-07-07 Paul BauerMove densityfitting to its own directory tree | commitdiff
2020-07-07 Kevin BoydFix unsigned integer overflow bug in spline tables tree | commitdiff
2020-07-07 Pascal MerzAnnotate modular simulator headers with exposure level tree | commitdiff
2020-07-07 Artem ZhmurovMake cl_nbparam into a struct tree | commitdiff
2020-07-06 Berk HessMove foreign potential energy accumulation tree | commitdiff
2020-07-06 Roland SchulzModernize STL usage tree | commitdiff
2020-07-06 Kevin BoydAvoid overflow in RNG tree | commitdiff
2020-07-05 Gaurav GargFix cycle counters for "comm.coord" and "Wait + Comm... tree | commitdiff
2020-07-03 Kevin BoydFix segfault in gmx genrestr. tree | commitdiff
2020-07-03 Joe JordanUse vector in atoms2md instead of pointer tree | commitdiff
2020-07-03 Pascal MerzSeparate ModularSimulator and ModularSimulatorAlgorithm tree | commitdiff
2020-07-02 Christian BlauCoordinate transformation on single RVecs tree | commitdiff
2020-07-01 Roland SchulzSimplify Iterators tree | commitdiff
2020-07-01 M. Eric IrrgangClean up simulatorbuilder.h tree | commitdiff
2020-06-27 M. Eric IrrgangAdd missing ABI header. tree | commitdiff
2020-06-26 ejjordanIncrease BD ulp tolerance to avoid spurious test failures tree | commitdiff
2020-06-26 Paul BauerMake DSSP default path configurable tree | commitdiff
2020-06-26 Roland SchulzChange ArrayRef to use a proper iterator tree | commitdiff
2020-06-26 Paul BauerMinor cleanup in gmx bar tree | commitdiff
2020-06-26 M. Eric IrrgangImplement SimulatorBuilder.add() for BoxDeformationHandle. tree | commitdiff
2020-06-26 M. Eric IrrgangUse TopologyData. tree | commitdiff
2020-06-26 M. Eric IrrgangUse IonSwapping parameter. tree | commitdiff
2020-06-26 M. Eric IrrgangUse CenterOfMassPulling tree | commitdiff
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