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Fix build matrices
2019-08-30 Mark AbrahamFix build matrices
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2019-08-29 Erik LindahlSome quotes I bumped into last week
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2019-08-28 Paul BauerHave selections available for mdrun only
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2019-08-28 Mark AbrahamImproved usability of grompp by rejecting more invalid...
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2019-08-26 Mark AbrahamMake FEP rerun tests cover the intended lambda space
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2019-08-26 Mark AbrahamFix pairlist bug
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2019-08-22 Mark AbrahamFix release matrix
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2019-08-06 M. Eric IrrgangConvert test infrastructure targets to static library...
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2019-08-06 M. Eric IrrgangAdd libgromacs dependency to gpu_utilstest_cuda target.
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2019-08-06 Mark AbrahamFix for MSVC+CUDA
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2019-08-02 Berk HessMade gmx disre work with non-consecutively labeled...
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2019-08-02 Pascal MerzIntroduce Simulator base class
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2019-08-02 M. Eric IrrgangReduce conflicts with external googletest files.
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2019-07-23 Mark AbrahamUpdate developer guide
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2019-07-11 Mark AbrahamFix pre-submit build matrix and description
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2019-07-11 Kevin BoydUse const views in matrix determinant calculation
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2019-07-11 Kevin BoydAdd trace functionality to 3x3 matrices
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2019-07-11 Pascal MerzGet rid of clang-tidy warning in do_md/rerun/mimic
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2019-07-11 Pascal MerzRemove dependence of compute_globals on t_state
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2019-07-11 Pascal MerzMake relax_shell_flexcon independent of t_state
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2019-07-11 Kevin BoydClean up gmx solvate
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2019-07-10 Kevin BoydAdd implicit conversion of mdspan-containing types...
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2019-07-10 M. Eric Irrganggmxapi Python package documentation layout.
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2019-07-09 Paul BauerFix link to acpype repository
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2019-07-09 Paul BauerFix postsubmit
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2019-07-08 Paul BauerFix issues found by clang-tidy 7
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2019-07-08 Mark AbrahamFix hwloc and sphinx detection
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2019-07-08 Mark AbrahamTest specific hwloc versions
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2019-07-05 Mark AbrahamImprove tests of index block construction
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2019-07-04 Mark AbrahamFix clang-tidy-7 issues
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2019-07-02 Kevin BoydAdd mdspan basic elementwise math
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2019-07-02 M. Eric IrrgangUpdate gmxapi test fixtures.
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2019-07-02 Paul BauerFix bug in gmx xpm2ps
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2019-06-27 Szilárd PállRemove already resolved post-submit matrix TODO
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2019-06-24 Szilárd PállOnly use AVX512 in own-FFTW if GROMACS also uses it
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2019-06-24 Pascal MerzMake global topology constant in trajectory writing
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2019-06-14 Paul BauerPrepare for 2019.4
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2019-06-14 Paul BauerVersion 2019.3
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2019-06-14 Paul BauerMerge branch release-2018 into release-2019
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2019-06-12 Paul BauerFix qsort not being defined on Apple Clang
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2019-06-11 Paul BauerExtend information for gmxcpp syntax error.
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2019-05-29 Paul BauerVersion 2018.7
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2019-05-27 Berk HessWork around gcc 7 avx512 bug
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2019-05-27 Paul BauerAdd more info for wrong line endings
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2019-05-24 Paul BauerFix membrane embedding
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2019-05-23 Mark AbrahamRevert "Fixed dvdlambda for SHAKE + FE"
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2019-05-23 Paul BauerAdd check for allocating too many interactions
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2019-05-13 Artem ZhmurovClarify the EnergyOutput I
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2019-05-13 Paul BauerPrepare for 2018.7
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2019-05-07 Mark AbrahamProvide better help for using libc++
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2019-05-06 Artem ZhmurovFixing minor memory issues in MDLib
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2019-05-03 Paul BauerReplace t_grps with std::vector
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2019-05-02 Paul BauerFix FPE in do_steep
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2019-04-25 Szilárd PállFix clang warning about NULL use
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2019-04-25 Szilárd PállAvoid using AtomLocality::Count as a valid value
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2019-04-25 Artem ZhmurovImprovements for energy output test.
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2019-04-23 Mark AbrahamUpdated clang -Weverything checks to clang-7
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2019-04-18 Paul BauerUpdate clang-tidy to check for dangling references
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2019-04-18 Berk HessFix pdb-related issues
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2019-04-17 Paul BauerCreate gmx::compat::string_view
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2019-04-16 Paul BauerPrepare for version 2019.3
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2019-04-16 ejjordanDie with helpful note in case of incorrect input to...
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2019-04-16 Berk HessMake mdrun -nsteps work again.
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2019-04-15 Berk HessUpdate 2019 release notes for issue 2845
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2019-04-15 Szilárd PállAdd user guide note on AVX512 throttle in GPU runs
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2019-04-15 Berk HessDisallow pull geometry direction-periodic with AWH
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2019-04-10 M. Eric IrrgangUse pybind11 to make a minimal C++ Python extension.
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2019-04-09 Mark AbrahamFix typo in AVX512 detection code
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2019-04-03 Paul BauerFix post submit
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2019-03-28 Roland SchulzFix UB vector usage
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2019-03-25 Mark AbrahamConvert gmx dump to module
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2019-03-22 Christian Blaudensityfitting - serializer for mrc header data.
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2019-03-19 Berk HessReduce dependencies of nbnxn_atomdata_t
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2019-03-12 Paul BauerFix formatting error in user guide reference
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2019-03-05 Mark AbrahamMake pdb2gmx tests run in Jenkins
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2019-03-05 Berk HessFix post-submit warnings
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2019-03-04 Paul BauerMerge "Merge branch release-2019"
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2019-03-01 Jukka MaattaMake OpenCL dummyKernel to require a input parameter
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2019-02-26 Prashanth KanduriMoving finish_run(...) to runner.cpp
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2019-02-21 Berk HessMove free-energy kernel dispatch into nbnxm module
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2019-02-20 Paul BauerMerge "Merge branch 'release-2019' into master"
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2019-02-20 Berk HessRefactor DLB region handling
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2019-02-20 Paul BauerMerge branch 'release-2019' into master
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2019-02-20 Paul BauerVersion 2018.6
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2019-02-19 Paul BauerPrepare for 2019.2
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2019-02-19 Szilárd PállDisable instruction fusion on Power8
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2019-02-19 Roland SchulzImprove libstd++ handling
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2019-02-15 Paul BauerVersion 2019.1
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2019-02-15 Mark AbrahamImproved diagnostics when PME cannot run on GPUs
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2019-02-15 Berk HessFix mass Delta H double counting
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2019-02-15 Szilárd PállExtend performance considerations on bonded offload
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2019-02-13 Szilárd PállMinor refactoring in mdrunnner
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2019-02-12 Szilárd PállMinor refactor of gpuid / task mapping parsing
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2019-02-12 Paul BauerRefactor special bonds
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2019-02-12 Paul BauerRefactor t_rbonded and t_rbondeds
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2019-02-12 Christian Blau3x3 matrices
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2019-02-12 Mark AbrahamRemove gmx::Regex
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2019-02-09 Paul BauerChange nightly matrix label to not use hwloc
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2019-02-08 Mark AbrahamReform energy output tests
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2019-02-02 Roland SchulzRemove reliance on inconsistent cmake feature testing
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The ultimate molecular dynamics simulation package