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Remove unused thole polarization rfac parameter
[alexxy/gromacs.git] / src / gromacs / fileio /
2021-11-03 Joe JordanRemove unused thole polarization rfac parameter tree | commitdiff
2021-11-01 Eliane BriandAdd DSSP v4 support to do_dssp tree | commitdiff
2021-10-29 Magnus LundborgAllow TNG to TNG file conversion without time per frame... tree | commitdiff
2021-10-29 Berk HessReimplement constant acceleration groups tree | commitdiff
2021-10-18 Andrey AlekseenkoMerge release-2021 into master 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 KehlIntroduce explicit parameters for gapsys-sc. tree | commitdiff
2021-10-05 Sebastian KehlAdd gapsys softcore function. tree | commitdiff
2021-09-22 Pascal MerzIntroduce expanded ensemble in modular simulator tree | commitdiff
2021-09-17 Andrey AlekseenkoFix Clang warnings for built-in XDR libraries tree | commitdiff
2021-09-14 Andrey AlekseenkoMerge remote-tracking branch 'origin/release-2021'... 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
2021-08-20 Mark AbrahamAdd tests for gmx chi tree | commitdiff
2021-08-19 Andrey AlekseenkoMerge remote-tracking branch 'origin/release-2021'... tree | commitdiff
2021-08-11 Andrey AlekseenkoFix few issues with open-source Intel LLVM (Clang 13) tree | commitdiff
2021-08-03 Mark AbrahamUpdate bundled GoogleTest to current HEAD tree | commitdiff
2021-06-29 Paul BauerMerge branch release-2021 into master tree | commitdiff
2021-06-17 Mark AbrahamRework -Weverything tree | commitdiff
2021-06-07 Paul BauerUse enum class for checkpoint version tree | commitdiff
2021-06-03 Dmitry MorozovAdded QM input file name as command-line parameter... tree | commitdiff
2021-05-15 Paul BauerUse InheritParentConfig: true in clang-tidy files tree | commitdiff
2021-05-11 Mark AbrahamApply clang-format-11 tree | commitdiff
2021-05-07 Paul BauerMerge branch release-2021 into merge-2021-into-master tree | commitdiff
2021-04-26 Paul BauerFix MSVC build tree | commitdiff
2021-04-23 Artem ZhmurovApply clang-11 fixes for fileio tree | commitdiff
2021-04-23 Andrey AlekseenkoFix beningn GCC 10.2 Wstringop-truncation warnings tree | commitdiff
2021-04-22 Joe JordanVectors in history_t tree | commitdiff
2021-04-19 Artem ZhmurovMake Compartment, Channel, ChannelHistory and Domaint... tree | commitdiff
2021-04-19 Artem ZhmurovMake XDR type into enum class tree | commitdiff
2021-04-17 Mark AbrahamRename files to follow style 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
2021-03-31 Mark AbrahamMake EnumerationArray::size() not static tree | commitdiff
2021-03-30 Berk HessAdd coordIndex to t_pull_coord tree | commitdiff
2021-03-23 Paul BauerPrevent creating string from nullptr in plugin loading 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
2021-03-15 Paul BauerMove M_PI definition to math/units.h 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
2021-03-05 Mark AbrahamFix clang-format and naming of static variable 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
2021-03-04 Paul BauerModernize AWH enumerations tree | commitdiff
2021-03-02 Paul BauerModernize atom enums tree | commitdiff
2021-03-01 Mark AbrahamVarious fixes for gmx xpm2ps 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
2021-02-09 Pascal MerzMake temperature and pressure coupling enums enum classes tree | commitdiff
2021-02-01 Mark AbrahamReplace gmx::Mutex with std::mutex 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
2021-01-20 Mark AbrahamDescribe the configured precision correctly for mdrun tree | commitdiff
2021-01-20 Paul BauerFix TPR handling for older versions. tree | commitdiff
2021-01-07 Paul BauerMerge branch release-2020 into merge-2020-into-2021 tree | commitdiff
2020-12-18 Mark AbrahamMerge branch release-2021 tree | commitdiff
2020-12-16 M. Eric IrrgangApply re-formatting to C++ in src/ tree. tree | commitdiff
2020-12-11 Pascal MerzFix trx frame reading from modular simulator checkpoint... tree | commitdiff
2020-12-09 Pascal MerzFix and activate tests for kv-tree checkpoint functions tree | commitdiff
2020-12-09 Pascal MerzFix dump of checkpoint files tree | commitdiff
2020-12-05 Pascal MerzClarify checkpoint mismatch error, and enable in release tree | commitdiff
2020-11-24 Paul BauerMerge branch 'origin/release-2021' into merge-2021... tree | commitdiff
2020-11-24 Paul BauerMerge branch 'origin/release-2020' into merge-2020... tree | commitdiff
2020-11-22 Christoph Junghanscmake: add trxio.h to legacy api interface tree | commitdiff
2020-11-20 M. Eric IrrgangCreate CMake targets for each of the modules. tree | commitdiff
2020-11-05 Paul BauerMerge branch 'origin/release-2021' into merge-2021... tree | commitdiff
2020-11-04 M. Eric IrrgangEstablish `api/` as the home for installed headers. tree | commitdiff
2020-10-28 Gilles Gouaillardetoptions: add the eftCSV OptionFileType tree | commitdiff
2020-10-20 Paul BauerMerge branch 'origin/release-2020' into merge-release... tree | commitdiff
2020-10-19 Andrey AlekseenkoFix random doxygen warnings and typos tree | commitdiff
2020-10-13 Joe JordanFix segfault in pull reading tree | commitdiff
2020-10-09 Paul BauerRemove under the hood editing of pdb files tree | commitdiff
2020-10-07 Paul BauerMerge branch 'origin/release-2020' into merge-release... tree | commitdiff
2020-10-05 Paul BauerFix doxygen warnings tree | commitdiff
2020-10-02 Joe JordanAdd tests for setStringEntry tree | commitdiff
2020-10-01 Berk HessMove computeSlowForces into stepWork tree | commitdiff
2020-09-30 Berk HessMove computeSlowForces into stepWork tree | commitdiff
2020-09-29 Artem ZhmurovDon't use fah_fsync tree | commitdiff
2020-09-16 Pascal MerzImplement modular checkpointing tree | commitdiff
2020-09-10 Berk HessFix memory corruption with strings in grompp tree | commitdiff
2020-09-06 Pascal MerzPrepare legacy checkpoint for modular simulator checkpo... tree | commitdiff
2020-08-31 Paul BauerMerge branch 'release-2020' into master tree | commitdiff
2020-08-13 Christian BlauRemove superfluous math utility functions tree | commitdiff
2020-08-10 Christian BlauMove density fitting checkpointing into state tree | commitdiff
2020-07-31 Mark AbrahamMove code to prepare for multisim class tree | commitdiff
2020-07-29 Kevin BoydFix undefined behavior flagged by UBSAN tree | commitdiff
2020-07-15 Alexey ShvetsovAllow to compile template with gmx-lagacyapi enabled tree | commitdiff
2020-07-09 Pascal MerzDivide default communicator from DD communicators tree | commitdiff
2020-07-07 Christian BlauMove finalising routine into mtop tree | commitdiff
2020-07-06 Roland SchulzModernize STL usage tree | commitdiff
2020-06-23 Berk HessAdd virtual site with one constructing atom tree | commitdiff
2020-06-22 Berk HessFix tpxio function type update table tree | commitdiff
2020-06-15 Erik LindahlReplace trivalue options with plain booleans tree | commitdiff
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