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Fix compiler issues
2018-10-16 Mark AbrahamFix compiler issues
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2018-10-16 Mark AbrahamRemoved support for NVIDIA CC 2.x devices (codename...
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2018-10-15 Mark AbrahamImprove robustness of end-to-end testing
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2018-10-15 Mark AbrahamCreate ExclusionBlocks
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2018-10-15 Mark AbrahamDe-duplicating mdrun setup
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2018-10-14 Mark AbrahamFix compiler warnings
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2018-10-13 Mark AbrahamQuiet compiler warnings
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2018-10-13 Mark AbrahamDeprecate various functionality in GROMACS 2019
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2018-10-12 Mark AbrahamExclude gmxapi source files from include sorting
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2018-10-11 Mark AbrahamFix PaddedVector issues
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2018-10-11 Mark AbrahamOpen mdrun log file only once
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2018-10-09 Mark AbrahamFix DomdecOptions default
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2018-10-08 Mark AbrahamDisable FPE explicitly for TPI force calculation
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2018-10-08 Mark AbrahamImplement PaddedVector
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2018-10-08 Mark AbrahamMore updates to test matrix
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2018-10-08 Mark AbrahamFix make test
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2018-10-07 Mark AbrahamTest with gcc 8 and cuda 10
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2018-10-05 Mark AbrahamCheck log and other files differently during appending...
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2018-10-05 Mark AbrahamChange to test TSAN with clang and libomp
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2018-10-04 Mark AbrahamReplace CUDA call deprecated in CUDA 10
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2018-10-04 Mark AbrahamExtract helper functions for preparing for appending
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2018-10-04 Mark AbrahamSimplify EM usage of mdebin
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2018-10-03 Mark AbrahamUse fast returns in md5 computation
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2018-10-03 Mark AbrahamAdd end-to-end tests of energy minimization
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2018-10-03 Mark AbrahamBasic modernization of md5 handling
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2018-10-02 Mark AbrahamReduce mdrun tests using group scheme
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2018-10-01 Mark AbrahamFix gcc-8 warnings about strings
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2018-10-01 Mark AbrahamAdd release notes for removing non-reproducible aspects
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2018-10-01 Mark AbrahamTests for md5 computation on open files
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2018-09-29 Mark AbrahamRemove NVML support
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2018-09-29 Mark AbrahamStop ICC ICE
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2018-09-28 Mark AbrahamUse more default initialization of mdrun structs
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2018-09-28 Mark AbrahamMake some symbols in gmxpre-config.h always defined
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2018-09-26 Mark AbrahamClarify distinct paths for mdrun log file handling
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2018-09-24 Mark AbrahamFix Doxygen links
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2018-09-23 Mark AbrahamLeak less from gromppp with cmap
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2018-09-20 Mark AbrahamUpdate to test with clang-7
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2018-09-18 Mark AbrahamSeparated partitioning and dlb code within domdec
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2018-09-18 Mark AbrahamAdd not_null from GSL
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2018-09-13 Mark AbrahamEliminate main.h
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2018-09-11 Mark AbrahamReplace C-style library file handling with RAII approaches
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2018-09-11 Mark AbrahamImprove DD logging
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2018-09-11 Mark AbrahamReplace readConformation with TopologyInformation
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2018-09-09 Mark AbrahamChange TopologyInformation implementation
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2018-09-07 Mark AbrahamFix grompp memory leaks
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2018-09-07 Mark AbrahamMinor fixes to GPU build system
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2018-09-07 Mark AbrahamSeparate simulation database used in tests
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2018-09-05 Mark AbrahamBe quieter when failing to detect GPUs
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2018-08-30 Mark AbrahamUpdate testing matrices for coverage and speed
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2018-08-29 Mark AbrahamMerge branch release-2018
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2018-08-29 Mark AbrahamMove clang-tidy build
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2018-08-28 Mark AbrahamFix more clang-tidy issues
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2018-08-27 Mark AbrahamFix use of nullptr
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2018-08-24 Mark AbrahamFix build without TNG
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2018-08-24 Mark AbrahamMerge branch release-2018
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2018-08-22 Mark AbrahamFix handling of counter resets
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2018-08-22 Mark AbrahamPermit PME on GPUs only for dynamical integrators
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2018-08-21 Mark AbrahamRe-implemented mdrun -rerun tests
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2018-08-21 Mark AbrahamFix assertions for SD update
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2018-08-14 Mark AbrahamFix enforced rotation energy output
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2018-08-05 Mark AbrahamReform enforced rotation working data
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2018-07-31 Mark AbrahamClean up inputrec structs
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2018-07-30 Mark AbrahamFix CG with multiple domains
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2018-07-18 Mark AbrahamFix pre-submit matrix
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2018-07-17 Mark AbrahamUpdate clang static analyzer to version 6
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2018-07-16 Mark AbrahamUpdated infrastructure for comparing mdrun output in...
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2018-07-16 Mark AbrahamReplacement for pdb2gmx tests
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2018-07-12 Mark AbrahamBump minimum MSVC version to 2017
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2018-07-11 Mark AbrahamSplit TopologyInformation into its own header
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2018-07-10 Mark AbrahamAdd infrastructure for tools cleanup
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2018-07-08 Mark AbrahamClarify the implementation of selection -ofpdb output
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2018-07-06 Mark AbrahamUse fewer gcc-4.8 configurations
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2018-07-06 Mark AbrahamFix warnings in internal xdr code
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2018-07-06 Mark AbrahamMerge "Merge release-2018 into master"
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2018-07-03 Mark AbrahamFix clang CUDA build
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2018-07-02 Mark AbrahamRemove some pieces from forcerec.h
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2018-06-29 Mark AbrahamNew quote from ISC2018
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2018-06-25 Mark AbrahamTest both internal and external clFFT build in Jenkins
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2018-06-25 Mark AbrahamFix unused variable warnings
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2018-06-22 Mark AbrahamUpdate energy and trajectory frame types
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2018-06-14 Mark AbrahamUpdated to prepare for 2018.3 release
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2018-06-14 Mark AbrahamVersion 2018.2
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2018-06-13 Mark AbrahamCall Constraints::setConstraints with other setup code
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2018-06-13 Mark AbrahamFix premature reporting of action when GPUs are not...
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2018-06-13 Mark AbrahamUse initializer lists for Lincs and Task
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2018-06-13 Mark AbrahamUse more containers and views for constraints code
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2018-06-13 Mark AbrahamUpdate top-level README
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2018-06-13 Mark AbrahamFixed documentation typo
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2018-06-13 Mark AbrahamBump lmfit support to version 7
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2018-06-12 Mark AbrahamMore fixes to suit gcc 8 for double build
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2018-06-12 Mark AbrahamPrepare for GROMACS 2019 release notes
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2018-06-06 Mark AbrahamMove IMD initialization and fuse DD setup
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2018-06-05 Mark AbrahamFixed enemat when .edr had no matching energy groups
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2018-06-05 Mark AbrahamImproved docs for gmx mindist -pi
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2018-06-05 Mark AbrahamMake proper BoxDeformation class
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2018-06-05 Mark AbrahamSeparate flexible constraint counting
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2018-06-05 Mark AbrahamMake Constraints a proper class
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2018-06-04 Mark AbrahamUpdate Awh initialization and lifetime management
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2018-06-04 Mark AbrahamRemove redundant shell-code fatal errors
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2018-05-25 Mark AbrahamClean up force.h and its use
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