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Move functionality to mdrunutility
2019-05-22 Mark AbrahamMove functionality to mdrunutility
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2019-05-16 Erik LindahlAdded more quotes
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2019-05-14 Mark AbrahamUpdate infrastructure needed for restart rewrite
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2019-05-10 Paul BauerRemove more manual memory management
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2019-05-09 M. Eric IrrgangMore Python testing infrastructure for gmxapi.
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2019-05-09 M. Eric IrrgangAdd gmxapi._logging submodule.
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2019-05-09 M. Eric IrrgangUpdate I/O handling in gmxapi.commandline.
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2019-05-09 M. Eric IrrgangExpand gmxapi.operation tools to support the data flow...
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2019-05-09 M. Eric IrrgangFix formatting and typos.
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2019-05-09 M. Eric IrrgangSupport basic command line wrapper in gmxapi
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2019-05-03 Mark AbrahamMore tests for how mdrun -cpi restarts handle files
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2019-05-03 Paul BauerAdd outputadapters (2/3)
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2019-05-02 Paul BauerAdd outputadapters (1/3)
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2019-05-02 M. Eric IrrgangInfrastructure updates for dependent changes.
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2019-05-02 Paul BauerAdd builder for TrajectoryFileWriter
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2019-05-02 Berk HessChange nbnxm FEP pointer to unique_ptr
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2019-05-02 Mark AbrahamEnhance path search functions
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2019-04-30 Mark AbrahamTest the output of "gmx mdrun help"
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2019-04-27 Christian Blaumrc density map reading/writing
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2019-04-27 Christian BlauThree dimensional coordiante transformation.
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2019-04-26 Paul BauerAdd C++ coordinate file writing method.
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2019-04-25 Christian Blaudensity fitting forces
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2019-04-25 Paul BauerAdd Interface to change coordinate file info
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2019-04-25 Mark AbrahamUpdate style guide about class enums
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2019-04-23 Mark AbrahamClarify pushing of interaction types
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2019-04-18 Berk HessRemove nbnxm kernel type from pairlist generation
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2019-04-18 Berk HessRemove charge groups from domdec and localtop
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2019-04-18 Mark AbrahamCreate gmx::compat::optional
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2019-04-17 Paul BauerEnable printing of known issues in commandline
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2019-04-17 Mark AbrahamFix post-submit
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2019-04-17 Berk HessReduce nbnxm CPU kernel arguments
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2019-04-17 Berk HessSimplify nbnxm shift force handling
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2019-04-16 Szilárd PállMove functions operating on enerdata out of force.cpp
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2019-04-16 Berk HessSimplify nbnxm buffer clearing
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2019-04-16 Berk HessRemove RF_excl_correction()
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2019-04-16 Szilárd PállRemove "coarse load balancing vars" from forcerec
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2019-04-16 Paul BauerRefactor t_pindex
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2019-04-16 Mark AbrahamRemoved mdrun -gcom
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2019-04-16 Artem ZhmurovFix for the memory access error in constraints test.
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2019-04-10 Mark AbrahamStart making IMD and swap model IMDModule
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2019-04-10 Mark AbrahamReuse rvecs_differ in InteractiveMD module
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2019-04-10 Mark AbrahamMake ImdSession into a Pimpl-ed class with factory...
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2019-04-10 Mark AbrahamReform IMD module
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2019-04-09 M. Eric Irrganggmxapi 2019 Q1/Q2 project roadmap.
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2019-04-07 Paul BauerRemove t_topology from two preprocess tools
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2019-04-05 Christian Blaudensityfitting - MDModule declaration
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2019-04-05 Szilárd PállRevert "Temporarily disable ARM HPC compiler in post...
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2019-04-04 Paul BauerUpdate developer guide for changes to Gerrit
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2019-04-03 Mark AbrahamInitial deactivation of group scheme.
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2019-04-02 Paul BauerRefactor gpp_bond_atomtype
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2019-04-02 Paul BauerAdd std::string case insensitive compare
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2019-04-02 Paul BauerRefactor gmx_group_t to SimulationAtomGroups
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2019-04-02 Paul BauerFix simulated annealing and add test
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2019-04-02 Szilárd PállTemporarily disable ARM HPC compiler in post-submit
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2019-04-01 Mark AbrahamMove MDModules initialization earlier
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2019-04-01 Mark AbrahamMove enerdata ownership to mdrunner
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2019-03-29 M. Eric IrrgangPlumbing for gmxapi 2019 Q1/Q2 project roadmap.
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2019-03-28 Berk HessSimplify nbnxm final force reduction
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2019-03-28 Berk HessMove early return for nbnxm force reduction
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2019-03-28 Berk HessMove PairlistSet declaration
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2019-03-28 Berk HessMove nbnxm domainSetup to GridSet
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2019-03-28 Berk HessExtract nbnxm PairlistSets
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2019-03-28 Artem ZhmurovGPU naming conventions
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2019-03-27 Prashanth KanduriMoving put_atoms_in_box_omp() to pbc.h
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2019-03-27 Prashanth KanduriGetting rid of use_GPU(nbv) function
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2019-03-27 Prashanth KanduriMove stat function declarations to a new stat.h
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2019-03-21 Szilárd PállReorder PBC setup in do_force_lowlevel
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2019-03-20 Berk HessMove around PairSearch code
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2019-03-20 Mark AbrahamClean up mdrun help description
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2019-03-20 Mark AbrahamImprove mimic module
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2019-03-19 Prashanth KanduriMove initialize_lambdas(...) to state
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2019-03-18 Paul BauerSimple tests for C-style string comparison
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2019-03-18 Prashanth KanduriMoving do_constraints_first(...) to constr.h
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2019-03-14 Berk HessFix compilation issue
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2019-03-13 Szilárd PállReorganize search-time code in do_force_cutsVERLET
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2019-03-13 Szilárd PállAdd haveGpuBondedWork flag to PpForceWorkload
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2019-03-13 Szilárd PállStart modularizing force workload setup
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2019-03-13 Paul BauerRemove custom datastructure in vsite preprocessing
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2019-03-13 Paul BauerFix errors caused by automatic rebase
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2019-03-12 Mark AbrahamFix memory leak
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2019-03-08 Berk HessClean up calc_verlet_buffer_size()
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2019-03-08 Paul BauerMinor refactoring in vsite_parm
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2019-03-07 Mark AbrahamRemove ineffective code for writing more TER fields...
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2019-03-06 Mark AbrahamClean up use of loop indices
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2019-03-06 Berk HessClean up nbnxm bounding box functions
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2019-03-06 Berk HessClean up nbnxm bounding boxes
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2019-03-06 Berk HessConvert nbnxm bounding box to a struct
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2019-03-06 Mark AbrahamRevert "Eliminate mdlib/mdrun.h"
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2019-03-06 Mark AbrahamEliminate mdlib/mdrun.h
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2019-03-06 Mark AbrahamMinor modernization in gmx_dump
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2019-03-05 Berk HessTurn nbnxn_grid_t into a class
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2019-03-02 Szilárd PállEncapsulate force output setup in do_force_*
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2019-03-02 Mark AbrahamMerge branch release-2019
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2019-03-02 Mark AbrahamRemove defunct mdrun options
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2019-02-27 Jukka MaattaMake OpenCL dummyKernel to require a input parameter
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2019-02-26 Mark AbrahamAdd new line to trjconv notice to users
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2019-02-25 Prashanth KanduriMoving do_pbc_mtop(...) functions to pbcutils from...
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2019-02-25 Paul BauerRefactor ExclusionBlocks
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2019-02-25 Mark AbrahamDe-duplicate gmx_tmpnam and gmx_fopen_temporary
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2019-02-23 Berk HessMove all nbnxm pruning details into module
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