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Introduce Context requirement.
2019-08-12 M. Eric IrrgangIntroduce Context requirement.
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2019-08-12 Mark AbrahamQuiet warning
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2019-08-12 Mark AbrahamFix ocl_kernel target
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2019-08-12 Pascal MerzUse new setenv function for energyoutput test
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2019-08-12 M. Eric IrrgangSeparate out some abstract base classes.
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2019-08-09 Artem ZhmurovPrepare Update and Constraints for Domain Decomposition
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2019-08-09 Artem ZhmurovRefactoring of the SETTLE tests
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2019-08-09 Berk HessSIMD acceleration for F_FOURDIHS and F_PIDIHS
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2019-08-08 Mark AbrahamFix estimate of the size of a j list
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2019-08-08 M. Eric IrrgangAdd gmxapi_pytest custom target to CMake `check` target.
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2019-08-08 M. Eric IrrgangAllow gmxapi Python package tests to be run from GROMACS...
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2019-08-08 Christian BlauHarmonize mrc density format extents with rest of code.
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2019-08-08 M. Eric IrrgangReenable gtest_main target.
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2019-08-08 Mark AbrahamStop testing ICC on Windows
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2019-08-08 Artem ZhmurovRefactor Leap-Frog tests and connect them to CPU version
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2019-08-07 M. Eric IrrgangUse gmock and gtest targets from googletest-release...
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2019-08-05 Pascal MerzMove ownership of kinetic energy object to ISimulator
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2019-08-05 Pascal MerzAdded Simulator comparison test
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2019-08-05 Mark AbrahamRemove libgromacs_generated contributions from FindCUDA...
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2019-08-01 Berk HessRemove a pointer in t_forcerec
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2019-08-01 Berk HessFix nbnxm GPU memory reservation issue
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2019-08-01 Mark AbrahamManage compiler flags and some include options per...
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2019-08-01 Mark AbrahamImprove use of object libraries in libgromacs
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2019-08-01 Mark AbrahamMerge "Merge release-2019 into master"
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2019-07-31 Berk HessAdd grompp warning with use of GROMOS FF
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2019-07-31 Artem ZhmurovIntroduce function that checks if the computations...
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2019-07-31 Szilárd PállFixes for F buffer ops change
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2019-07-31 Berk HessRemove need for GROMOS FF in test
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2019-07-31 Pascal MerzRename Simulator to LegacySimulator
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2019-07-31 Szilárd PállMove cycle counting into the GPU bonded module
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2019-07-31 Szilárd PállReport when development feature flags are used
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2019-07-31 Szilárd PállMove end of step GPU task launches to a function
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2019-07-30 Paul BauerAdd wrapper for outputadapter methods
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2019-07-28 Berk HessConvert Ewald correction tables to C++
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2019-07-26 Berk HessAdd default initialization to interaction_const_t
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2019-07-26 Christian BlauFix failing check-source target on python3.6
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2019-07-25 Berk HessSplit canDetectGpus()
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2019-07-25 Szilárd PállOnly stop the CUDA profiler if there are devices
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2019-07-24 Paul BauerFix doxygen in coordianteio files
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2019-07-24 Paul BauerAdd outputadapters (3/3)
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2019-07-24 M. Eric IrrgangFix gmxapi notebook image and sample_restraint docker...
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2019-07-24 M. Eric IrrgangImprove gmxapi docker testing environment.
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2019-07-23 M. Eric IrrgangDon't install sample restraint package by default.
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2019-07-23 Kevin BoydModernize syntax of enable_if and traits to use _t...
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2019-07-09 David van der SpoelFixed small bug in gmx anaeig
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2019-07-09 M. Eric IrrgangIncorporate sample_restraint repository.
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2019-07-09 M. Eric IrrgangBegin CMake front-end for Python packaging machinery.
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2019-07-08 Szilárd PállEliminate a use of double precision in the GPU bonded...
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2019-07-08 Berk HessStore nbnxm gridSet data in GridSetData
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2019-07-05 Mark AbrahamModernize FindHwloc.cmake
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2019-07-05 M. Eric IrrgangPython bindings for mdrun.
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2019-07-04 Mark AbrahamFurther clang-tidy-7 fix
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2019-07-03 Artem ZhmurovCombine CUDA Leap-Frog, LINCS and SETTLE. II.
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2019-07-03 Kevin BoydUpdates to math/vec.h
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2019-07-02 Mark AbrahamClarify wording of release notes
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2019-07-02 Berk HessRe-enable affinity diagonostics with MPI
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2019-07-02 Kevin BoydAdd function for calculating 3x3 matrix determinant
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2019-07-02 Kevin BoydRemove references to ecutsGROUP
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2019-07-01 Pascal MerzFix module detection for physical validation
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2019-07-01 Szilárd PállRefactor tracking of GPU short-range work/skipping
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2019-07-01 Berk HessFix MPI deadlock in affinity setting
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2019-07-01 M. Eric Irrganggmxapi Python package documentation infrastructure.
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2019-06-30 Szilárd PállCreate dedicated subcounter for nonbonded FEP
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2019-06-30 Kevin BoydRemove group scheme checks from runner
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2019-06-30 Magnus LundborgCleaning up the GPU bonded kernel
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2019-06-20 Paul BauerUse ISerializer for TPR file IO
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2019-06-20 Berk HessTemplate free-energy kernel on soft-core
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2019-06-20 Christian BlauAdd BasicVector scaling, max, min and toIvec
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2019-06-19 Szilárd PállDisable PME GPU on Apple OpenCL
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2019-06-19 Berk HessRefactor PME atom handling
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2019-06-19 Paul BauerSplit tpr header reading reading from tpr body
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2019-06-19 Berk HessRemoved unused code paths in the NB FE kernel
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2019-06-18 Paul BauerFix gmx dump
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2019-06-18 Mark AbrahamMove code handling mdrun -gpu_id to taskassignment...
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2019-06-18 Berk HessMake forcerec const in dispatchNonbondedKernel()
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2019-06-18 Christian BlauMrc format header to lattice coordinate transform
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2019-06-18 Christian BlauDensity similarity measure and gradient
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2019-06-18 M. Eric IrrgangReduce docker image size for gmxapi CI.
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2019-06-18 Artem ZhmurovBug fix: Constraints tests are not instantiated with...
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2019-06-12 Mark AbrahamFix pygments detection for sphinx for docs build
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2019-06-11 Mark AbrahamUse RAII approaches for hardware information detection
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2019-06-11 Mark AbrahamClean up multisim, communication, and REMD code
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2019-06-11 Mark AbrahamInitialize all of gmx_domdec_comm_t
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2019-06-11 Paul BauerFix residue and molecule indexing in selections
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2019-06-11 Berk HessAllow AWH geometry 'direction' to be periodic
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2019-06-11 Paul BauerAdd check for too many grid points in hbond
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2019-06-05 Berk HessFix reference SIMD memory alignment
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2019-05-29 Berk HessFix missing intermolecular interactions with DD
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2019-05-29 Szilárd PállTemplate x buffer ops call on whether GPU is used
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2019-05-27 Pascal MerzClean up renamed simulator.h file
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2019-05-25 Pascal MerzRemove dependence of mdoutf_write_to_trajectory_files...
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2019-05-25 Pascal MerzRename Integrator class
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2019-05-24 Artem ZhmurovClarify the EnergyOutput III
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2019-05-24 Artem ZhmurovClarify the EnergyOutput II
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2019-05-24 Mark AbrahamReorder code before thread-MPI spawns threads
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2019-05-23 Szilárd PállFix mulitple link refs in dev-manual
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2019-05-23 Mark AbrahamTeach ArrayRefWithPadding to make a const flavour
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2019-05-23 Berk HessFix SHAKE dH/dlambda contributions
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2019-05-22 Mark AbrahamRewrite starting behavior
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2019-05-22 Mark AbrahamIntroduce tri-state enums for restarts
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The ultimate molecular dynamics simulation package