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Avoid allocating SYCL buffer on each call to PME solve
[alexxy/gromacs.git] / src / gromacs / topology /
2021-11-03 Joe JordanRemove unused thole polarization rfac parameter tree | commitdiff
2021-10-29 Berk HessReimplement constant acceleration groups tree | commitdiff
2021-10-18 Andrey AlekseenkoMerge release-2021 into master 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
2021-09-01 Mark AbrahamUse better data structure to implement ResidueType tree | commitdiff
2021-08-21 Mark AbrahamUse better data structures in gmx chi tree | commitdiff
2021-08-19 Andrey AlekseenkoMerge remote-tracking branch 'origin/release-2021'... tree | commitdiff
2021-06-29 Paul BauerMerge branch release-2021 into master tree | commitdiff
2021-06-29 Dmitry MorozovFix leak in copy_t_atoms tree | commitdiff
2021-06-08 Mark AbrahamUnite the post-DD-partition update of the local topology tree | commitdiff
2021-06-07 Mark AbrahamAdd hasPerturbedChargeIn14Interaction to atomInfo bits tree | commitdiff
2021-06-07 Mark AbrahamAdd unit tests for topology sorting 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
2021-04-30 Mark AbrahamProhibit SETTLE interactions on atoms with perturbed... tree | commitdiff
2021-04-20 Joe Jordanclang-tidy-11 fixes for topology, gpu_utils, and selection tree | commitdiff
2021-04-02 Paul BauerReplace gmx_mtop_ilistloop_all tree | commitdiff
2021-03-23 ejjordanForward declare ArrayRef more and inlcude basedefinitio... tree | commitdiff
2021-03-19 Paul BauerBulk change to const ref for mtop 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
2021-02-15 Paul BauerFix clang-tidy-11 for topology module tree | commitdiff
2021-02-12 Mark AbrahamMerge branch release-2021 into master 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
2021-01-07 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
2020-11-24 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
2020-11-20 M. Eric IrrgangCreate CMake targets for each of the modules. tree | commitdiff
2020-10-20 Paul BauerMerge branch 'origin/release-2020' into merge-release... tree | commitdiff
2020-10-07 Paul BauerMerge branch 'origin/release-2020' into merge-release... tree | commitdiff
2020-09-25 Berk HessFix grompp group handling with frozen system tree | commitdiff
2020-09-02 Berk HessEnable splitting of listed interaction calculation tree | commitdiff
2020-08-31 Paul BauerMerge branch 'release-2020' into master tree | commitdiff
2020-08-13 Berk HessAdd new FEP perturbation check functions tree | commitdiff
2020-08-07 Christian BlauFixed the mis-fix tree | commitdiff
2020-07-15 Alexey ShvetsovAllow to compile template with gmx-lagacyapi enabled tree | commitdiff
2020-07-07 Christian BlauMove finalising routine into mtop tree | commitdiff
2020-07-01 Roland SchulzSimplify Iterators tree | commitdiff
2020-06-24 Berk HessAdd class ListedForces tree | commitdiff
2020-06-23 Berk HessAdd virtual site with one constructing atom tree | commitdiff
2020-06-05 Paul BauerUse moltype directly for obtaining residueAtomRanges tree | commitdiff
2020-06-02 Paul BauerAdd function to get residue start and end tree | commitdiff
2020-05-29 Paul BauerAdd test for InteractionList tree | commitdiff
2020-05-24 Paul BauerAdd conversion from new to legacy symtab tree | commitdiff
2020-05-06 Paul BauerMerge branch 'origin/release-2020' into master tree | commitdiff
2020-04-30 M. Eric IrrgangUpdate header sorting. tree | commitdiff
2020-04-30 M. Eric IrrgangRequire C++17 standard and STL features. tree | commitdiff
2020-04-25 Roland SchulzFix MSVC 2019 warnings tree | commitdiff
2020-03-16 Christian BlauRemove dysfunctional QMMM interface pt4 tree | commitdiff
2020-03-16 Christian BlauRemove dysfunctional QMMM interface pt1 tree | commitdiff
2020-03-06 Mark AbrahamSimplify compiling GPU code for tests tree | commitdiff
2020-03-05 Berk HessAdd InteractionDefinitions tree | commitdiff
2020-03-04 Paul BauerMerge branch release-2020 into master tree | commitdiff
2020-02-28 Paul BauerMerge branch release-2019 into release-2020 tree | commitdiff
2020-02-05 Artem ZhmurovMove non-bonded initialization out of the forcerec tree | commitdiff
2020-02-01 Artem ZhmurovMerge "Merge branch origin/release-2020 into master" tree | commitdiff
2020-01-29 Paul BauerAdd replacement for symbol table tree | commitdiff
2020-01-28 Paul BauerMerge branch origin/release-2020 into master tree | commitdiff
2020-01-17 Berk HessAdd check for shells and GPU update tree | commitdiff
2020-01-10 Paul BauerFix compiler warnings on windows tree | commitdiff
2020-01-09 Mark AbrahamSplit lines with many copyright years tree | commitdiff
2020-01-08 Roland SchulzMerge release-2019 into release-2020 tree | commitdiff
2020-01-07 Paul BauerMerge branch origin/release-2020 into master tree | commitdiff
2020-01-07 Paul BauerMerge commit d30f2cb6 from release-2020 into master tree | commitdiff
2019-12-27 Paul BauerMerge origin/release-2019 into release-2020 tree | commitdiff
2019-12-22 Berk HessMove nr_nonperturbed out of t_ilist tree | commitdiff
2019-12-19 Berk HessExpand ListOfLists pushBack() functionality tree | commitdiff
2019-12-19 Berk HessRemove exclusions from t_topology tree | commitdiff
2019-12-16 Berk HessUse ListOfLists in gmx_mtop_t and gmx_localtop_t tree | commitdiff
2019-12-12 Mark AbrahamMerge "Merge branch 'origin/release-2020' into master" tree | commitdiff
2019-12-12 Paul BauerMerge branch 'origin/release-2020' into master tree | commitdiff
2019-12-06 Mark AbrahamProvide more feedback when listed forces tests fail tree | commitdiff
2019-11-29 Mark AbrahamMerge branch release-2019 into release-2020 tree | commitdiff
2019-11-20 Paul BauerMerge 'origin/release-2019' into release-2020 tree | commitdiff
2019-11-07 Paul BauerApply clang-format to source tree tree | commitdiff
2019-10-29 Paul BauerMerge branch 'release-2019' into master tree | commitdiff
2019-10-24 Berk HessAdd gmx_mtop_interaction_count() tree | commitdiff
2019-10-01 Berk HessCompletely remove charge groups tree | commitdiff
2019-09-27 Berk HessExtract gmx::Range tree | commitdiff
2019-09-25 Szilárd PállMerge remote-tracking branch 'origin/release-2019' tree | commitdiff
2019-09-24 Paul BauerMerge branch release-2019 into master tree | commitdiff
2019-09-22 Berk HessRemove cgs_gl from gmx_domdec_comm_t tree | commitdiff
2019-09-16 Berk HessAdd virtual site type 2FD tree | commitdiff
2019-09-13 Christoph Junghanscmake: add option to install legacy headers tree | commitdiff
2019-09-06 Christian BlauAdding energy output field for density fitting tree | commitdiff
2019-08-26 Paul BauerRemove installed headers from CMake tree | commitdiff
2019-08-23 Mark AbrahamUpdate clang-tidy to clang version 8 tree | commitdiff
2019-08-22 Mark AbrahamMerge branch release-2019 tree | commitdiff
2019-08-01 Mark AbrahamManage compiler flags and some include options per... tree | commitdiff
2019-08-01 Paul BauerMerge release-2019 into master tree | commitdiff
2019-07-05 Mark AbrahamImprove tests of index block construction tree | commitdiff
2019-06-18 Paul BauerFix gmx dump tree | commitdiff
2019-06-14 Paul BauerMerge branch release-2018 into release-2019 tree | commitdiff
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