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alexxy/gromacs.git
2018-11-21 Paul BauerMerge branch release-2018 into release-2019 commit | commitdiff | tree | snapshot
2018-11-20 Mark AbrahamPartial revert of "Fix inefficient shell minimization" commit | commitdiff | tree | snapshot
2018-11-19 Joe Jordanfix unused variable warning from gmxapi compilation commit | commitdiff | tree | snapshot
2018-11-19 Mark AbrahamFix inefficient shell minimization commit | commitdiff | tree | snapshot
2018-11-18 David van der... Added citation for new analysis functionality. commit | commitdiff | tree | snapshot
2018-11-16 M. Eric IrrgangExpand gmxapi testing to include thread-MPI. commit | commitdiff | tree | snapshot
2018-11-16 M. Eric IrrgangRemove extraneous CMake config. commit | commitdiff | tree | snapshot
2018-11-16 Berk Hessgrompp now checks tau-p>=2*tau-t with NH+PR commit | commitdiff | tree | snapshot
2018-11-15 Paul BauerRefine FindSphinx commit | commitdiff | tree | snapshot
2018-11-15 M. Eric IrrgangNote GMX_ENABLE_CCACHE in build system docs. commit | commitdiff | tree | snapshot
2018-11-15 Mark AbrahamFix checkpoint restart of tpr with infinite step count commit | commitdiff | tree | snapshot
2018-11-15 Paul BauerRework GMXAPI tests commit | commitdiff | tree | snapshot
2018-11-15 Mark AbrahamRelax arbitrary tolerance on rerun test commit | commitdiff | tree | snapshot
2018-11-14 Mark AbrahamFix OpenCL mdrun from installed path commit | commitdiff | tree | snapshot
2018-11-14 Alan GrayAdded Alan and Jon to List of Contributers commit | commitdiff | tree | snapshot
2018-11-14 Mark AbrahamMore warning suppressions for QMMM code commit | commitdiff | tree | snapshot
2018-11-14 M. Eric IrrgangNote GMXAPI CMake variables and build targets. commit | commitdiff | tree | snapshot
2018-11-12 Paul BauerUpdate to prepare for 2018.5 point release commit | commitdiff | tree | snapshot
2018-11-12 Joe JordanAdd coolquotes commit | commitdiff | tree | snapshot
2018-11-12 Paul BauerVersion 2018.4 commit | commitdiff | tree | snapshot
2018-11-11 Viacheslav... Fixing segfault in parallel MiMiC QM/MM runs commit | commitdiff | tree | snapshot
2018-11-11 David van der... Fix entropy calculation in gmx anaeig commit | commitdiff | tree | snapshot
2018-11-09 Mark AbrahamDisabled FPE checking for non-release builds commit | commitdiff | tree | snapshot
2018-11-09 David van der... Change get_atom_index to allow multiple molecules. commit | commitdiff | tree | snapshot
2018-11-08 Paul BauerGive error when rerun with identical file names commit | commitdiff | tree | snapshot
2018-11-08 Paul BauerIssue fatal error if checkpoint does not suit the .tpr commit | commitdiff | tree | snapshot
2018-11-08 Paul BauerActually fix gmx helix segmentation fault commit | commitdiff | tree | snapshot
2018-11-08 Berk HessFix bug with DD for dims without PBC commit | commitdiff | tree | snapshot
2018-11-08 Mark AbrahamPragma warning suppressins for icc+windows commit | commitdiff | tree | snapshot
2018-11-07 Szilárd PállRe-enable the armclang post-submit build commit | commitdiff | tree | snapshot
2018-11-07 Mark AbrahamSuppress clang warnings about QMMM code commit | commitdiff | tree | snapshot
2018-11-07 Paul BauerMark new cmake variables advanced commit | commitdiff | tree | snapshot
2018-11-07 Szilárd PállEliminate macro that expands to variable in PME GPU commit | commitdiff | tree | snapshot
2018-11-07 Szilárd PállEnsure minimum exec width of the PME OpenCL kernels commit | commitdiff | tree | snapshot
2018-11-07 Paul BauerAdd global directory for simulation test inputs commit | commitdiff | tree | snapshot
2018-11-06 Paul BauerFix wrong branch for regressiontests commit | commitdiff | tree | snapshot
2018-11-06 Paul BauerPrepare for beta3 commit | commitdiff | tree | snapshot
2018-11-06 Paul BauerGROMACS 2019 second beta release commit | commitdiff | tree | snapshot
2018-11-05 Mark AbrahamMake PME OpenCL enabled only for AMD devices commit | commitdiff | tree | snapshot
2018-11-05 Mark AbrahamRemove source file with no content commit | commitdiff | tree | snapshot
2018-11-05 Paul BauerFix non ascii characters in manual references commit | commitdiff | tree | snapshot
2018-11-05 Paul BauerMake QM/MM code always compile commit | commitdiff | tree | snapshot
2018-11-05 Alexey ShvetsovDisable -Wno-missing-prototypes commit | commitdiff | tree | snapshot
2018-11-05 Paul BauerGive more info when trying to build manual commit | commitdiff | tree | snapshot
2018-11-05 Paul BauerFix formatting issue commit | commitdiff | tree | snapshot
2018-11-02 Mark AbrahamQuiet unused variable warnings commit | commitdiff | tree | snapshot
2018-11-01 Berk HessFix broken update groups commit | commitdiff | tree | snapshot
2018-11-01 Mark AbrahamStop using hwloc on old ARM slave commit | commitdiff | tree | snapshot
2018-11-01 M. Eric IrrgangFully define symbols in restraintpotential.h commit | commitdiff | tree | snapshot
2018-11-01 M. Eric IrrgangAdd missing blame for restraint module files. commit | commitdiff | tree | snapshot
2018-11-01 Mark AbrahamDisable ccache by default commit | commitdiff | tree | snapshot
2018-11-01 Paul BauerProperly define Bromine in amber forcefields commit | commitdiff | tree | snapshot
2018-10-31 Berk HessLimit auto assignment of bondeds to GPUs commit | commitdiff | tree | snapshot
2018-10-31 Berk HessPin important buffers in CUDA bondeds commit | commitdiff | tree | snapshot
2018-10-31 Jonathan VincentAdd CUDA bonded kernels commit | commitdiff | tree | snapshot
2018-10-31 Berk HessWork around expanded ensemble issues commit | commitdiff | tree | snapshot
2018-10-31 Berk HessFix FP exception in energy reduction commit | commitdiff | tree | snapshot
2018-10-31 Berk HessCorrect VV integrator nstcalcenergy use commit | commitdiff | tree | snapshot
2018-10-31 Berk HessCorrect grompp nstexpanded/nstcalcenergy check commit | commitdiff | tree | snapshot
2018-10-31 Paul BauerAdd equation numbers in reference manual commit | commitdiff | tree | snapshot
2018-10-30 Mark AbrahamImprove ccache implementation commit | commitdiff | tree | snapshot
2018-10-30 Paul BauerChange Table of contents depth commit | commitdiff | tree | snapshot
2018-10-30 Mark AbrahamRename to GMX_OPENCL_NB_CLUSTER_SIZE commit | commitdiff | tree | snapshot
2018-10-30 Mark AbrahamUpdates to docs for OpenCL support commit | commitdiff | tree | snapshot
2018-10-26 Mark AbrahamMerge "Merge branch release-2018 into release-2019... commit | commitdiff | tree | snapshot
2018-10-26 Mark AbrahamMerge branch release-2018 into release-2019 commit | commitdiff | tree | snapshot
2018-10-26 Paul BauerFix link formatting in developer manual commit | commitdiff | tree | snapshot
2018-10-26 Berk HessAdd missing mass term to deltaH commit | commitdiff | tree | snapshot
2018-10-26 Paul BauerUpdate user documentation overview commit | commitdiff | tree | snapshot
2018-10-25 Mark AbrahamIntroduce ArrayRefWithPadding commit | commitdiff | tree | snapshot
2018-10-25 Paul BauerChange doc build without image conversion commit | commitdiff | tree | snapshot
2018-10-24 Paul BauerUpdate QM gaussian interface commit | commitdiff | tree | snapshot
2018-10-24 Paul BauerFix MPI w/o MPI_IN_PLACE commit | commitdiff | tree | snapshot
2018-10-23 Berk HessAdd missing constraint term to deltaH commit | commitdiff | tree | snapshot
2018-10-23 Joe JordanProperly attribute work and use correct dates for binar... commit | commitdiff | tree | snapshot
2018-10-22 Paul BauerPrepare for beta 2 commit | commitdiff | tree | snapshot
2018-10-22 Paul BauerGROMACS 2019 first beta release commit | commitdiff | tree | snapshot
2018-10-21 Berk HessFix mdrun start/end time print commit | commitdiff | tree | snapshot
2018-10-19 M. Eric IrrgangDocumentation bug in gmxapi/context.h commit | commitdiff | tree | snapshot
2018-10-18 Paul BauerRemove unused files in docs/manual commit | commitdiff | tree | snapshot
2018-10-18 Paul BauerFix segmentation fault in gmx helix commit | commitdiff | tree | snapshot
2018-10-18 Berk HessAdd env.var. to disable update groups commit | commitdiff | tree | snapshot
2018-10-16 Mark AbrahamEliminated t_ifunc from t_interaction_function commit | commitdiff | tree | snapshot
2018-10-16 Magnus LundborgMove gmx_ffparams_t to forcefieldparameters commit | commitdiff | tree | snapshot
2018-10-16 Mark AbrahamTask assignment for bonded interactions on CUDA GPUs commit | commitdiff | tree | snapshot
2018-10-16 Mark AbrahamFix compiler issues commit | commitdiff | tree | snapshot
2018-10-16 Mark AbrahamRemoved support for NVIDIA CC 2.x devices (codename... commit | commitdiff | tree | snapshot
2018-10-15 Mark AbrahamImprove robustness of end-to-end testing commit | commitdiff | tree | snapshot
2018-10-15 M. Eric IrrgangRelease notes for restraint module and gmxapi. commit | commitdiff | tree | snapshot
2018-10-15 Mark AbrahamCreate ExclusionBlocks commit | commitdiff | tree | snapshot
2018-10-15 Mark AbrahamDe-duplicating mdrun setup commit | commitdiff | tree | snapshot
2018-10-15 Magnus LundborgEnable output of average pull force and positions. commit | commitdiff | tree | snapshot
2018-10-15 M. Eric IrrgangIgnore pyenv config file. commit | commitdiff | tree | snapshot
2018-10-15 M. Eric IrrgangPreparation for de-duplicating mdrun setup commit | commitdiff | tree | snapshot
2018-10-14 M. Eric IrrgangAdd some "to do"s for MDModules and Impl. commit | commitdiff | tree | snapshot
2018-10-14 Mark AbrahamFix compiler warnings commit | commitdiff | tree | snapshot
2018-10-14 M. Eric IrrgangResolve some linter warnings. commit | commitdiff | tree | snapshot
2018-10-14 Szilárd PállFix more clang-6 warnings in CUDA code commit | commitdiff | tree | snapshot
2018-10-14 M. Eric IrrgangTest signaling facility through session resources. commit | commitdiff | tree | snapshot
2018-10-14 Szilárd PállModernize OpenCL memory allocation flags commit | commitdiff | tree | snapshot
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