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SYCL: Avoid using no_init read accessor in rocFFT
[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / grompp.cpp
2021-11-03 Andrey AlekseenkoFix random typos commit | commitdiff
2021-10-18 Andrey AlekseenkoMerge release-2021 into master commit | commitdiff
2021-09-28 Dmitry MorozovImplementation of QMMM, QMMMSimulationParameterSetup... commit | commitdiff
2021-09-14 Andrey AlekseenkoMerge remote-tracking branch 'origin/release-2021'... commit | commitdiff
2021-08-19 Andrey AlekseenkoMerge remote-tracking branch 'origin/release-2021'... commit | commitdiff
2021-06-29 Paul BauerMerge branch release-2021 into master commit | commitdiff
2021-06-03 Dmitry MorozovAdded QM input file name as command-line parameter... commit | commitdiff
2021-06-02 Dmitry MorozovAdd notifications for MDModules that will be used in... commit | commitdiff
2021-05-19 ejjordanRemove forcerec and inputrec from ewald_LRcorrection commit | commitdiff
2021-05-07 Paul BauerMerge branch release-2021 into merge-2021-into-master commit | commitdiff
2021-04-30 Mark AbrahamProhibit SETTLE interactions on atoms with perturbed... commit | commitdiff
2021-04-22 Paul BauerFix MSVC build commit | commitdiff
2021-04-21 Joe Jordanclang-tidy-11 fixes for gmxpreprocess commit | commitdiff
2021-04-17 Mark AbrahamRename files to follow style commit | commitdiff
2021-04-12 Mark AbrahamImprove docs and naming for MdModulesNotifiers commit | commitdiff
2021-03-25 Joe JordanUse ArrayRef in signatures of constraints and some... commit | commitdiff
2021-03-22 Kevin BoydClean up leaks in t_inputrec commit | commitdiff
2021-03-19 Paul BauerBulk change to const ref for mtop commit | commitdiff
2021-03-10 Paul BauerMake AWH parameters proper C++ commit | commitdiff
2021-03-09 Joe JordanUse constexpr for physical constants and move them... commit | commitdiff
2021-03-05 Paul BauerMerge branch release-2020 into merge-2020-into-2021 commit | commitdiff
2021-03-02 Paul BauerModernize atom enums commit | commitdiff
2021-03-02 Paul BauerUse optional instead of magic numbers in preprocessing commit | commitdiff
2021-02-24 Paul BauerRework state checkpoint enum handling commit | commitdiff
2021-02-22 Paul BauerRefactor md_enums commit | commitdiff
2021-02-12 Mark AbrahamMerge branch release-2021 into master commit | commitdiff
2021-02-09 Pascal MerzMake temperature and pressure coupling enums enum classes commit | commitdiff
2021-01-29 Mark AbrahamMerge branch release-2021 commit | commitdiff
2021-01-27 Pascal MerzRemove constant acceleration groups commit | commitdiff
2021-01-07 Paul BauerMerge branch release-2020 into merge-2020-into-2021 commit | commitdiff
2021-01-07 Pascal MerzRespect user input for nstcomm commit | commitdiff
2020-12-18 Mark AbrahamMerge branch release-2021 commit | commitdiff
2020-12-16 M. Eric IrrgangApply re-formatting to C++ in src/ tree. commit | commitdiff
2020-11-24 Paul BauerMerge branch 'origin/release-2020' into merge-2020... commit | commitdiff
2020-10-20 Paul BauerMerge branch 'origin/release-2020' into merge-release... commit | commitdiff
2020-10-13 Joe JordanFix segfault in pull reading commit | commitdiff
2020-10-07 Paul BauerMerge branch 'origin/release-2020' into merge-release... commit | commitdiff
2020-10-01 Berk HessMove computeSlowForces into stepWork commit | commitdiff
2020-09-30 Berk HessMove computeSlowForces into stepWork commit | commitdiff
2020-09-08 Paul BauerMove densityfitting to its own directory commit | commitdiff
2020-08-31 Paul BauerMerge branch 'release-2020' into master commit | commitdiff
2020-08-20 Magnus LundborgMake it possible to use FEP lambda states as a reaction... commit | commitdiff
2020-07-07 Christian BlauMove finalising routine into mtop commit | commitdiff
2020-06-08 Kevin BoydReplace nbnxn_buffer_flags_t with vector commit | commitdiff
2020-05-12 Berk HessRefactor virtual site interface commit | commitdiff
2020-05-06 Paul BauerMerge branch 'origin/release-2020' into master commit | commitdiff
2020-04-08 Mark AbrahamFixes for clang-tidy-9 commit | commitdiff
2020-03-16 Christian BlauRemove dysfunctional QMMM interface pt2 commit | commitdiff
2020-03-16 Christian BlauRemove dysfunctional QMMM interface pt1 commit | commitdiff
2020-03-12 Gilles Gouaillardetgrompp: fix the -ref <file> option commit | commitdiff
2020-03-05 Christian BlauAdd function calls to MdModules to sign up for notifica... commit | commitdiff
2020-03-05 Berk HessAdd InteractionDefinitions commit | commitdiff
2020-03-04 Paul BauerMerge "Merge branch release-2020 into master" commit | commitdiff
2020-03-04 Paul BauerMerge branch release-2020 into master commit | commitdiff
2020-03-02 Berk HessFix grompp unbound atom check commit | commitdiff
2020-02-28 Paul BauerMerge branch release-2019 into release-2020 commit | commitdiff
2020-02-18 Christian BlauSplit MdModuleNotifications into topics commit | commitdiff
2020-02-05 Paul BauerUse more MDLogger in preprocessing commit | commitdiff
2020-02-01 Artem ZhmurovMerge "Merge branch origin/release-2020 into master" commit | commitdiff
2020-01-31 Paul BauerUse MDLogger in grompp commit | commitdiff
2020-01-28 Paul BauerMerge branch origin/release-2020 into master commit | commitdiff
2020-01-09 Artem ZhmurovMake PBC type enumeration into PbcType enum class commit | commitdiff
2020-01-09 Mark AbrahamSplit lines with many copyright years commit | commitdiff
2020-01-08 Roland SchulzMerge release-2019 into release-2020 commit | commitdiff
2020-01-07 Paul BauerMerge branch origin/release-2020 into master commit | commitdiff
2020-01-07 Paul BauerMerge commit d30f2cb6 from release-2020 into master commit | commitdiff
2019-12-27 Paul BauerMerge origin/release-2019 into release-2020 commit | commitdiff
2019-12-22 Berk HessUse ListOfLists for atom to constraint mapping commit | commitdiff
2019-12-16 Berk HessUse ListOfLists in gmx_mtop_t and gmx_localtop_t commit | commitdiff
2019-11-29 Mark AbrahamMerge branch release-2019 into release-2020 commit | commitdiff
2019-11-20 Paul BauerMerge 'origin/release-2019' into release-2020 commit | commitdiff
2019-11-07 Paul BauerApply clang-format to source tree commit | commitdiff
2019-10-29 Paul BauerMerge branch 'release-2019' into master commit | commitdiff
2019-10-01 Berk HessCompletely remove charge groups commit | commitdiff
2019-09-25 Szilárd PállMerge remote-tracking branch 'origin/release-2019' commit | commitdiff
2019-09-24 Mark AbrahamMerge "Merge branch release-2019 into master" commit | commitdiff
2019-09-24 Paul BauerMerge branch release-2019 into master commit | commitdiff
2019-09-23 Christian BlauGrompp error for mismatching nst for energy calulation... commit | commitdiff
2019-09-19 Mark AbrahamFurther improve getDDGridSetup commit | commitdiff
2019-09-16 Berk HessRemove obsolete mdp option ns-type commit | commitdiff
2019-09-01 Christian BlauAdd checkpointing for MdModules commit | commitdiff
2019-08-27 Christian BlauAdd index group option to density fitting commit | commitdiff
2019-08-26 Christian BlauActivation of density fitting and move of module notifi... commit | commitdiff
2019-08-25 Christian BlauIndex groups for MdModules from grompp commit | commitdiff
2019-08-23 Mark AbrahamUpdate clang-tidy to clang version 8 commit | commitdiff
2019-08-22 Mark AbrahamMerge branch release-2019 commit | commitdiff
2019-08-20 Mark AbrahamFix issues for clang-analyzer-8 commit | commitdiff
2019-08-14 Christian BlauInternal parameter storage for IMDModules commit | commitdiff
2019-08-01 Mark AbrahamMerge "Merge release-2019 into master" commit | commitdiff
2019-08-01 Paul BauerMerge release-2019 into master commit | commitdiff
2019-07-02 Kevin BoydRemove references to ecutsGROUP commit | commitdiff
2019-06-14 Paul BauerMerge branch release-2018 into release-2019 commit | commitdiff
2019-06-11 Berk HessAllow AWH geometry 'direction' to be periodic commit | commitdiff
2019-04-16 Paul BauerRefactor t_pindex commit | commitdiff
2019-04-10 Mark AbrahamStart making IMD and swap model IMDModule commit | commitdiff
2019-04-10 Mark AbrahamMake ImdSession into a Pimpl-ed class with factory... commit | commitdiff
2019-04-02 Paul BauerRefactor gmx_group_t to SimulationAtomGroups commit | commitdiff
2019-03-27 Prashanth KanduriMoving put_atoms_in_box_omp() to pbc.h commit | commitdiff
2019-03-13 Paul BauerRefactor t_param to InteractionType commit | commitdiff
2019-03-08 Paul BauerRefactor preprocessing atom types. commit | commitdiff
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