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Unify handling of GMX_ENABLE_GPU_TIMING and GMX_DISABLE_GPU_TIMING
[alexxy/gromacs.git] / src / gromacs / gmxpreprocess /
2021-11-03 Andrey AlekseenkoFix random typos tree | commitdiff
2021-11-03 Joe JordanRemove unused thole polarization rfac parameter tree | commitdiff
2021-10-29 Berk HessReimplement constant acceleration groups tree | commitdiff
2021-10-28 Berk HessDocument and clean up do_numbering() tree | commitdiff
2021-10-27 Oliver FleetwoodAdd preprocessing and integration test for transformati... tree | commitdiff
2021-10-18 Andrey AlekseenkoMerge release-2021 into master tree | commitdiff
2021-10-05 Sebastian KehlUncapitalize sc-gapsys parameters in input. tree | commitdiff
2021-10-05 Sebastian KehlRename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ. tree | commitdiff
2021-10-05 Sebastian KehlRename sc-scale-X-gapsys to sc-gapsys-scale-X. tree | commitdiff
2021-10-05 Sebastian KehlFix range checks for new parameters. tree | commitdiff
2021-10-05 Sebastian KehlIntroduce explicit parameters for gapsys-sc. tree | commitdiff
2021-10-05 Sebastian KehlSwap position of sc-function in readir. tree | commitdiff
2021-10-05 Sebastian KehlAdd gapsys softcore function. tree | commitdiff
2021-10-04 Berk HessImprove transformation coordinate expression checks tree | commitdiff
2021-09-29 Eliane BriandRelax requirement for bonded atom type names tree | commitdiff
2021-09-29 Dmitry MorozovActivate QMMM MDModule tree | commitdiff
2021-09-29 Artem ZhmurovUpdate links to googletests and remove some refs to... tree | commitdiff
2021-09-28 Dmitry MorozovImplementation of QMMM, QMMMSimulationParameterSetup... tree | commitdiff
2021-09-21 Berk HessExpanded the GetIrTest behavior to enable efficient... tree | commitdiff
2021-09-14 Andrey AlekseenkoMerge remote-tracking branch 'origin/release-2021'... tree | commitdiff
2021-09-14 Mark AbrahamClang-format tree | commitdiff
2021-09-13 Mark AbrahamFix issues from downstream patches and suppressions tree | commitdiff
2021-09-07 Mark AbrahamReplace ResidueTypeMap with std::unordered_map tree | commitdiff
2021-09-03 Paul BauerAdd support for transformation pull coordinates tree | commitdiff
2021-09-01 Mark AbrahamUse better data structure to implement ResidueType tree | commitdiff
2021-08-30 Berk HessFix grompp note on comm removal with posres tree | commitdiff
2021-08-19 Paul BauerFix stale link in warning message. tree | commitdiff
2021-08-19 Andrey AlekseenkoMerge remote-tracking branch 'origin/release-2021'... tree | commitdiff
2021-08-17 Andrey AlekseenkoRandom cosmetic fixes tree | commitdiff
2021-08-16 Berk Hessgrompp no longer modifies nstcomm tree | commitdiff
2021-08-13 Dmitry MorozovFix MSVC error in toppush.cpp tree | commitdiff
2021-08-07 Mark AbrahamAvoid expensive atom-type lookups in grompp tree | commitdiff
2021-08-05 Mark AbrahamLift atom type lookup out of inner loops tree | commitdiff
2021-08-03 Mark AbrahamUpdate bundled GoogleTest to current HEAD tree | commitdiff
2021-07-30 Mark AbrahamSimplify short-circuit logic in grompp tree | commitdiff
2021-07-28 Mark AbrahamOptimize grompp VDW parameter-generation allocations tree | commitdiff
2021-07-02 Andrey AlekseenkoAvoid passing a temporary object to emplace_back tree | commitdiff
2021-06-30 Mark AbrahamTest with newer compilers in CI tree | commitdiff
2021-06-29 Paul BauerMerge branch release-2021 into master tree | commitdiff
2021-06-18 Berk HessSpeed up grompp LJ parameter generation tree | commitdiff
2021-06-17 Mark AbrahamRework -Weverything tree | commitdiff
2021-06-09 Andrey AlekseenkoRemove some unused-but-set variables tree | commitdiff
2021-06-03 Dmitry MorozovAdded QM input file name as command-line parameter... tree | commitdiff
2021-06-03 Berk HessMinor pull code cleanup tree | commitdiff
2021-06-02 Dmitry MorozovAdd notifications for MDModules that will be used in... tree | commitdiff
2021-05-19 Joe JordanClean up some headers in mdlib tree | commitdiff
2021-05-19 ejjordanRemove forcerec and inputrec from ewald_LRcorrection tree | commitdiff
2021-05-15 Paul BauerUse InheritParentConfig: true in clang-tidy files tree | commitdiff
2021-05-11 Paul BauerAdd test for single residue chain tree | commitdiff
2021-05-11 Mark AbrahamApply clang-format-11 tree | commitdiff
2021-05-11 Mark AbrahamRename pdb2gmx tests tree | commitdiff
2021-05-07 Paul BauerMerge branch release-2021 into merge-2021-into-master tree | commitdiff
2021-05-05 Paul BauerApply misc clang-tidy-11 fixes tree | commitdiff
2021-05-04 Andrey AlekseenkoFix GCC-11 warning tree | commitdiff
2021-04-30 Mark AbrahamProhibit SETTLE interactions on atoms with perturbed... tree | commitdiff
2021-04-26 Paul BauerFix incorrect handling of single residue chains tree | commitdiff
2021-04-23 Andrey AlekseenkoFix beningn GCC 10.2 Wstringop-truncation warnings tree | commitdiff
2021-04-22 Paul BauerFix MSVC build tree | commitdiff
2021-04-21 Joe Jordanclang-tidy-11 fixes for gmxpreprocess tree | commitdiff
2021-04-19 Artem ZhmurovMake .rtp/.tdb bond types into enum class tree | commitdiff
2021-04-17 Mark AbrahamRename files to follow style tree | commitdiff
2021-04-16 Paul BauerFix AWH input reading tree | commitdiff
2021-04-12 Mark AbrahamImprove docs and naming for MdModulesNotifiers tree | commitdiff
2021-04-02 Paul BauerReplace gmx_mtop_ilistloop_all tree | commitdiff
2021-04-02 Paul BauerMake FileOptionTypes enum class tree | commitdiff
2021-03-31 Berk HessUse EnumerationArray for pull isAngleType tree | commitdiff
2021-03-30 Berk HessAdd coordIndex to t_pull_coord tree | commitdiff
2021-03-25 Berk HessFix grompp position restraint reference check tree | commitdiff
2021-03-25 Joe JordanUse ArrayRef in signatures of constraints and some... tree | commitdiff
2021-03-22 Mark AbrahamUse StringToEnumValueConverter and enumValueToString... tree | commitdiff
2021-03-22 Kevin BoydClean up leaks in t_inputrec tree | commitdiff
2021-03-19 Paul BauerBulk change to const ref for mtop tree | commitdiff
2021-03-19 ejjordanUse const refs in atoms2md signature tree | commitdiff
2021-03-15 Paul BauerMove M_PI definition to math/units.h tree | commitdiff
2021-03-15 Artem ZhmurovFix clang-format in topio.cpp tree | commitdiff
2021-03-14 Kevin BoydFix leak in cpp_opts tree | commitdiff
2021-03-10 Paul BauerMake AWH parameters proper C++ tree | commitdiff
2021-03-09 ejjordanMove radian-angle conversions to math/utility tree | commitdiff
2021-03-09 Joe JordanUse constexpr for physical constants and move them... tree | commitdiff
2021-03-08 Andrey AlekseenkoUse map to speed up PreprocessingAtomTypes::atomTypeFro... tree | commitdiff
2021-03-05 Mark AbrahamIntroduce StringToEnumValue tree | commitdiff
2021-03-05 Paul BauerMerge branch release-2020 into merge-2020-into-2021 tree | commitdiff
2021-03-02 Paul BauerModernize atom enums tree | commitdiff
2021-03-02 Paul BauerUse optional instead of magic numbers in preprocessing tree | commitdiff
2021-02-25 Pascal MerzDisable cos acceleration for non leap-frog code paths tree | commitdiff
2021-02-24 Paul BauerRework state checkpoint enum handling tree | commitdiff
2021-02-22 Paul BauerRefactor md_enums tree | commitdiff
2021-02-12 Mark AbrahamMerge branch release-2021 into master tree | commitdiff
2021-02-12 Mark AbrahamImprove CUDA codegen flags tree | commitdiff
2021-02-11 Pascal MerzDisable cos acceleration for non leap-frog code paths tree | commitdiff
2021-02-09 Pascal MerzMake temperature and pressure coupling enums enum classes tree | commitdiff
2021-02-07 Andrey AlekseenkoReplace custom implementations of GCD with std::gcd tree | commitdiff
2021-02-04 Mark AbrahamFix refactoring issue tree | commitdiff
2021-02-03 Mark AbrahamFix handling of tip4p in pdb2gmx tree | commitdiff
2021-02-03 Paul BauerFix issues found by static analyzer tree | commitdiff
2021-01-29 Mark AbrahamRemove PrivateImplPointer in favour of std::unique_ptr tree | commitdiff
2021-01-29 Mark AbrahamMerge branch release-2021 tree | commitdiff
2021-01-27 Pascal MerzRemove constant acceleration groups tree | commitdiff
2021-01-26 Pascal MerzEnable grompp to read virtual_site1 tree | commitdiff
2021-01-21 Mark AbrahamEnsure residue name used by pdb2gmx matches rtp name tree | commitdiff
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