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alexxy/gromacs.git
2016-10-17 Teemu MurtolaAdd support for reading values from refdata commit | commitdiff | tree | snapshot
2016-10-16 Teemu MurtolaImproved error handling for KeyValueTree operations commit | commitdiff | tree | snapshot
2016-10-15 Berk HessMove energyhistory_t out of t_state commit | commitdiff | tree | snapshot
2016-10-15 Teemu MurtolaImproved address sanitizer support commit | commitdiff | tree | snapshot
2016-10-15 Teemu MurtolaWork around memory leak in t_state commit | commitdiff | tree | snapshot
2016-10-15 Teemu MurtolaFix most memory leaks recently introduced commit | commitdiff | tree | snapshot
2016-10-14 Berk HessApply Berendsen P-couple at nstpcouple steps commit | commitdiff | tree | snapshot
2016-10-14 David van der... Fixes some memory leaks associated with testing applied... commit | commitdiff | tree | snapshot
2016-10-14 Teemu MurtolaUse gmx_mtop_t in selections, part 3 commit | commitdiff | tree | snapshot
2016-10-14 Teemu MurtolaUse gmx_mtop_t in selections, part 2 commit | commitdiff | tree | snapshot
2016-10-13 Teemu MurtolaUse gmx_mtop_t in selections, part 2 commit | commitdiff | tree | snapshot
2016-10-13 Berk HessExtend mtop_lookup.h commit | commitdiff | tree | snapshot
2016-10-13 Teemu MurtolaAdd back-mapping to KeyValueTreeTransform commit | commitdiff | tree | snapshot
2016-10-13 Teemu MurtolaUpdate bundled TNG commit | commitdiff | tree | snapshot
2016-10-13 Teemu MurtolaGetter for mapped paths from KeyValueTreeTransform commit | commitdiff | tree | snapshot
2016-10-12 Teemu MurtolaUse gmx_mtop_t in selections, part 1 commit | commitdiff | tree | snapshot
2016-10-12 Teemu MurtolaWrap sel. method evaluation parameters to struct commit | commitdiff | tree | snapshot
2016-10-12 Mark AbrahamMake regressiontests updater build work for master... commit | commitdiff | tree | snapshot
2016-10-12 Berk HessFixed exception in usused result commit | commitdiff | tree | snapshot
2016-10-12 Berk HessRefactor NPT energy calculation commit | commitdiff | tree | snapshot
2016-10-12 Berk HessRestructure leap-frog integrators commit | commitdiff | tree | snapshot
2016-10-11 Teemu MurtolaSupport concurrent t_topology and gmx_mtop_t use commit | commitdiff | tree | snapshot
2016-10-11 Teemu MurtolaCheck atom mass availability in selections commit | commitdiff | tree | snapshot
2016-10-11 Berk HessSpeed up mtop_util atom lookup commit | commitdiff | tree | snapshot
2016-10-10 Mark AbrahamMerge "Merge branch release-2016" commit | commitdiff | tree | snapshot
2016-10-10 Aleksei IupinovFix trivial PME memory leaks commit | commitdiff | tree | snapshot
2016-10-09 Mark AbrahamMerge branch release-2016 commit | commitdiff | tree | snapshot
2016-10-09 Szilárd PállCorrect kernel launch bounds for CUDA sm_60 commit | commitdiff | tree | snapshot
2016-10-08 Berk HessAdd readConfAndTopology commit | commitdiff | tree | snapshot
2016-10-07 Mark AbrahamAdd script for Jenkins regressiontest update job commit | commitdiff | tree | snapshot
2016-10-07 David van der... Modularize electric field handling commit | commitdiff | tree | snapshot
2016-10-07 Berk HessChanged fr->f_novirsum to PaddedRVecVector commit | commitdiff | tree | snapshot
2016-10-05 Teemu MurtolaSupport different key matching in KeyValueTreeTransform commit | commitdiff | tree | snapshot
2016-10-05 Teemu MurtolaMerge "Merge branch release-5-1 into release-2016"... commit | commitdiff | tree | snapshot
2016-10-03 Mark AbrahamMerge branch release-5-1 into release-2016 commit | commitdiff | tree | snapshot
2016-10-03 Mark AbrahamReplace use of deprecated readdir_r commit | commitdiff | tree | snapshot
2016-10-03 Justin LemkulFix incorrect charge in HISE. commit | commitdiff | tree | snapshot
2016-10-03 Philip LocheEW3DC for non-neutral systems commit | commitdiff | tree | snapshot
2016-10-01 Berk HessFix inputrec initialization in 4 tools commit | commitdiff | tree | snapshot
2016-09-29 Berk HessUse std::vector in t_state commit | commitdiff | tree | snapshot
2016-09-29 Berk HessAdd flags for optional t_atoms entries commit | commitdiff | tree | snapshot
2016-09-28 Jochen HubFixed bug in gmx wham for reading pullx files. commit | commitdiff | tree | snapshot
2016-09-27 David van der... Fixed script xplor2gmx.pl to work with GMXDATA commit | commitdiff | tree | snapshot
2016-09-26 David van der... Fixes issue with Release build in correlation functions. commit | commitdiff | tree | snapshot
2016-09-24 Teemu MurtolaFix default nice level in mdrun-only build commit | commitdiff | tree | snapshot
2016-09-22 Berk HessFix gcc warning in AlignedAllocator commit | commitdiff | tree | snapshot
2016-09-20 Berk HessRemove state duplication in serial runs commit | commitdiff | tree | snapshot
2016-09-20 David van der... Made correlation function routine use std::vector commit | commitdiff | tree | snapshot
2016-09-18 Roland SchulzFix math-test false positive commit | commitdiff | tree | snapshot
2016-09-18 Roland SchulzBetter optimized ICC release flags commit | commitdiff | tree | snapshot
2016-09-16 Berk HessFixed unused variables in domdec.cpp commit | commitdiff | tree | snapshot
2016-09-16 Berk HessMerge branch release-2016 commit | commitdiff | tree | snapshot
2016-09-16 Berk HessMade distance restraints work with threads and DD commit | commitdiff | tree | snapshot
2016-09-15 Aleksei IupinovMove the PME Ewald coefficients to the PME structure commit | commitdiff | tree | snapshot
2016-09-13 Berk HessMoved expanded ensemble history to pointer in t_state commit | commitdiff | tree | snapshot
2016-09-13 Roland SchulzTidy: modernize-use-emplace commit | commitdiff | tree | snapshot
2016-09-13 Berk HessChange ED and swapstate to pointers in t_state commit | commitdiff | tree | snapshot
2016-09-12 Mark AbrahamPreliminary clean up of NVML code commit | commitdiff | tree | snapshot
2016-09-12 Berk HessAdd const to thread-MPI functions commit | commitdiff | tree | snapshot
2016-09-12 Vedran MiletićDocument wallcycle counters and subcounters commit | commitdiff | tree | snapshot
2016-09-12 Teemu MurtolaFix various memory leaks commit | commitdiff | tree | snapshot
2016-09-11 Vedran MiletićPrint OpenCL error string instead of error code commit | commitdiff | tree | snapshot
2016-09-10 Berk HessRemove continuation from convert_tpr commit | commitdiff | tree | snapshot
2016-09-10 Aleksei IupinovFix PME data destructor not being called commit | commitdiff | tree | snapshot
2016-09-08 Mark AbrahamMerge branch release-5-1 into release-2016 commit | commitdiff | tree | snapshot
2016-09-08 Mark AbrahamBumped patch number to prepare for future 5.1.5 release commit | commitdiff | tree | snapshot
2016-09-07 Mark AbrahamVersion 5.1.4 commit | commitdiff | tree | snapshot
2016-09-07 Mark AbrahamRemoved HIS1 from oplsaa and charmm definitions commit | commitdiff | tree | snapshot
2016-09-07 Mark AbrahamFix LYN charges in amber03 commit | commitdiff | tree | snapshot
2016-09-07 Mark AbrahamFix amber03 HIP charges commit | commitdiff | tree | snapshot
2016-09-07 Teemu MurtolaClean up CTest test management commit | commitdiff | tree | snapshot
2016-09-07 Erik LindahlBump oldest cmake, compiler and CUDA versions required commit | commitdiff | tree | snapshot
2016-09-06 Mark AbrahamWork around glibc 2.23 with CUDA commit | commitdiff | tree | snapshot
2016-09-06 Berk HessFix bug with conjugate-gradient and OpenMP commit | commitdiff | tree | snapshot
2016-09-06 Berk HessConsolidate MD algorithm atom setup commit | commitdiff | tree | snapshot
2016-09-05 David van der... Merge "Merge branch release-2016" commit | commitdiff | tree | snapshot
2016-09-05 Berk HessRe-enable flexible constraints with DD commit | commitdiff | tree | snapshot
2016-09-04 Berk HessMerge branch release-2016 commit | commitdiff | tree | snapshot
2016-09-03 Berk HessClean up PME flags variable use commit | commitdiff | tree | snapshot
2016-09-02 Berk HessMerge branch release-5-1 into release-2016 commit | commitdiff | tree | snapshot
2016-09-02 Berk HessFix Parrinello-Rahman with nstpcouple>1 commit | commitdiff | tree | snapshot
2016-08-30 Teemu MurtolaBasic support for transforming KeyValueTrees commit | commitdiff | tree | snapshot
2016-08-30 Berk HessMake virial reproducible commit | commitdiff | tree | snapshot
2016-08-27 Szilárd PállMake ASAN/TSAN/MSAN build types easier to discover commit | commitdiff | tree | snapshot
2016-08-27 Mark AbrahamStop using gmx_fatal in grompp commit | commitdiff | tree | snapshot
2016-08-27 Teemu MurtolaSupport KeyValueTree objects in refdata commit | commitdiff | tree | snapshot
2016-08-27 Berk HessReduce rounding errors in SETTLE commit | commitdiff | tree | snapshot
2016-08-27 Roland SchulzFix build with GMX_USE_TNG=off commit | commitdiff | tree | snapshot
2016-08-25 Jochen HubFixed bug in gmx insert-molecules. commit | commitdiff | tree | snapshot
2016-08-24 Roland SchulzRemove unnecessary ICC warning suppression commit | commitdiff | tree | snapshot
2016-08-24 Berk HessFix Ewald surface+3DC corrections commit | commitdiff | tree | snapshot
2016-08-24 Mark AbrahamRemove hacks for outdated BlueGene support commit | commitdiff | tree | snapshot
2016-08-24 David van der... Added documentation for shell potentials. commit | commitdiff | tree | snapshot
2016-08-24 Berk HessMerge branch release-5-1 into release-2016 commit | commitdiff | tree | snapshot
2016-08-23 Berk HessRemove variable precision gro writing commit | commitdiff | tree | snapshot
2016-08-18 Teemu MurtolaCheck for unused refdata values commit | commitdiff | tree | snapshot
2016-08-18 Teemu MurtolaGeneric structured key-value tree for options commit | commitdiff | tree | snapshot
2016-08-18 Teemu MurtolaSupport for non-string option value assignment commit | commitdiff | tree | snapshot
2016-08-17 Teemu MurtolaBasic support for array-of-structs in options commit | commitdiff | tree | snapshot
2016-08-17 Teemu MurtolaGeneralize and simplify option value storage commit | commitdiff | tree | snapshot
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