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SYCL: Avoid using no_init read accessor in rocFFT
[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / grompp.cpp
2019-03-08 Berk HessClean up calc_verlet_buffer_size() commit | commitdiff
2019-03-02 Mark AbrahamMerge branch release-2019 commit | commitdiff
2019-02-27 Paul BauerRefactor t_params to InteractionTypeParameters commit | commitdiff
2019-02-21 Paul BauerRefactor t_molinfo to MoleculeInformation class commit | commitdiff
2019-02-20 Paul BauerMerge branch 'release-2019' into master commit | commitdiff
2019-02-04 Roland SchulzRename all source files from - to _ for consistency. commit | commitdiff
2019-02-04 Roland SchulzReplace compat::make_unique with std::make_unique commit | commitdiff
2019-01-30 Mark AbrahamMerge remote branch release-2018 into release-2019 commit | commitdiff
2019-01-26 Roland SchulzFix clang warning commit | commitdiff
2019-01-23 Roland SchulzMerge release-2019 into master commit | commitdiff
2019-01-23 Roland SchulzMerge release-2018 into release-2019 commit | commitdiff
2019-01-23 Roland SchulzTurn SystemAtomIterator into proper iterator commit | commitdiff
2019-01-23 Paul BauerMove QMMM charge setting to grompp commit | commitdiff
2019-01-18 Paul BauerChange one gmx_mtop_t atom loop to C++ commit | commitdiff
2019-01-13 Mark AbrahamImprove use of gmxpreprocess headers commit | commitdiff
2019-01-02 Mark AbrahamMerge branch release-2019 commit | commitdiff
2018-12-31 Paul BauerMerge branch release-2018 into release-2019 commit | commitdiff
2018-12-18 Szilárd PállMerge release-2019 branch into master commit | commitdiff
2018-12-17 Paul BauerMerge branch release-2018 into release-2019 commit | commitdiff
2018-12-10 Paul BauerUse more const references in topology code commit | commitdiff
2018-11-21 Paul BauerMerge branch release-2018 into release-2019 commit | commitdiff
2018-10-26 Mark AbrahamMerge branch release-2018 into release-2019 commit | commitdiff
2018-10-09 Viacheslav BolnykhImplemented changes to preprocessor to work with MiMiC... commit | commitdiff
2018-10-08 Mark AbrahamImplement PaddedVector commit | commitdiff
2018-10-04 Berk HessAdd note to avoid constraints=all-bonds commit | commitdiff
2018-10-01 Mark AbrahamFix gcc-8 warnings about strings commit | commitdiff
2018-09-23 Mark AbrahamLeak less from gromppp with cmap commit | commitdiff
2018-09-20 Paul BauerAlways use mtop constructor commit | commitdiff
2018-09-19 Berk HessConvert gmx_cmap_t to C++ commit | commitdiff
2018-09-19 Berk HessConvert gmx_ffparams_t to C++ commit | commitdiff
2018-09-17 Berk HessChange pointers to InteractionList to references commit | commitdiff
2018-09-14 Berk HessChange gmx_moltype_t.ilist to InteractionLists commit | commitdiff
2018-09-13 Berk HessAdd C++ version of t_ilist commit | commitdiff
2018-09-10 Roland SchulzReplace rounding using int(x+0.5) with roundToInt commit | commitdiff
2018-09-09 Paul BauerRemove macro for group type in topology commit | commitdiff
2018-09-07 Mark AbrahamFix grompp memory leaks commit | commitdiff
2018-08-29 Mark AbrahamMerge branch release-2018 commit | commitdiff
2018-08-24 Berk HessMerge "Merge branch release-2018" commit | commitdiff
2018-08-24 Mark AbrahamMerge branch release-2018 commit | commitdiff
2018-08-18 Berk HessAdd check for pull group PBC to grompp commit | commitdiff
2018-08-18 Roland Schulzreadability-implicit-bool-conversion 1/2 commit | commitdiff
2018-08-18 Roland Schulzclang-tidy modernize commit | commitdiff
2018-08-08 Roland SchulzFix part of old-style casting commit | commitdiff
2018-08-08 Roland SchulzRemove gmx custom fixed int (e.g. gmx_int64_t) types commit | commitdiff
2018-07-17 Joe Jordanchange gmx_bool to bool in gmxpreprocess commit | commitdiff
2018-07-04 Roland SchulzMerge release-2018 into master commit | commitdiff
2018-07-01 Roland Schulzclang-tidy: readability-non-const-parameter (2/2) commit | commitdiff
2018-06-29 Roland Schulzclang-tidy: misc-suspicious-missing-comma commit | commitdiff
2018-06-29 Roland Schulzclang-tidy: add modernize nullptr & emplace commit | commitdiff
2018-06-06 Berk HessClean up make_at2con commit | commitdiff
2018-06-05 Mark AbrahamSeparate flexible constraint counting commit | commitdiff
2018-05-24 Berk HessFix grompp bug with blocks of same molecules commit | commitdiff
2018-05-03 Mark AbrahamMerge branch release-2018 commit | commitdiff
2018-04-16 Berk HessMove natoms_mol out of gmx_molblock_t commit | commitdiff
2018-04-13 Mark AbrahamMerge branch release-2018 commit | commitdiff
2018-04-13 Mark AbrahamClean up constraints code commit | commitdiff
2018-04-09 Berk HessConvert gmx_molblock_t to C++ commit | commitdiff
2018-04-03 Berk HessConvert gmx_mtop_t to C++ commit | commitdiff
2018-04-03 Mark AbrahamMerge "Merge branch release-2018" commit | commitdiff
2018-03-29 Berk HessMove file opening out of init_pull() commit | commitdiff
2018-03-28 Mark AbrahamFree more memory in grompp and mdrun commit | commitdiff
2018-03-28 Mark AbrahamMerge branch release-2018 commit | commitdiff
2018-03-20 Mark AbrahamMerge branch release-2016 into release-2018 commit | commitdiff
2018-03-06 Mark AbrahamMerge branch release-2018 commit | commitdiff
2018-02-27 Aleksei IupinovMerge branch 'release-2018' commit | commitdiff
2018-02-16 Mark AbrahamMerge branch release-2016 into release-2018 commit | commitdiff
2018-02-16 Mark AbrahamMerge branch release-2018 into master commit | commitdiff
2018-02-14 Mark AbrahamMerge branch release-2016 into release-2018 commit | commitdiff
2018-02-09 Mark AbrahamMerge branch release-2018 commit | commitdiff
2018-02-08 Mark AbrahamMerge branch release-2016 into release-2018 commit | commitdiff
2018-02-08 Aleksei IupinovMerge branch 'release-2018' into master commit | commitdiff
2018-01-23 Mark AbrahamRemove support for implicit solvation commit | commitdiff
2018-01-09 Mark AbrahamMerge branch release-2016 into release-2018 commit | commitdiff
2018-01-04 Mark AbrahamMerge branch release-2018 commit | commitdiff
2018-01-02 Erik LindahlDocument required position restraint files commit | commitdiff
2017-12-22 Mark AbrahamMerge branch release-2016 into release-2018 commit | commitdiff
2017-12-21 Mark AbrahamMerge branch release-5-1 into release-2016 commit | commitdiff
2017-12-20 Mark AbrahamMerge branch release-2016 into release-2018 commit | commitdiff
2017-12-17 Roland SchulzMerge branch release-2018 commit | commitdiff
2017-12-14 Paul BauerRemove PBC before generating TPR with group scheme commit | commitdiff
2017-12-12 Mark AbrahamMerge branch release-2016 into release-2018 commit | commitdiff
2017-12-11 Berk HessAdd grompp note for PR pcouple + position restraints commit | commitdiff
2017-12-04 Mark AbrahamMerge branch release-2016 into release-2018 commit | commitdiff
2017-11-19 Viveca LindahlAdd AWH biasing module + tests commit | commitdiff
2017-11-16 Berk HessAlso print 1x1 pair-list setup to log commit | commitdiff
2017-11-02 Mark AbrahamMerge branch release-2016 commit | commitdiff
2017-10-20 Mark AbrahamMerge branch release-2016 commit | commitdiff
2017-10-16 Mark AbrahamMerge branch release-2016 commit | commitdiff
2017-10-05 Szilárd PállRefactor scaled box handling for PME/Ewald commit | commitdiff
2017-09-17 Mark AbrahamMerge branch release-2016 commit | commitdiff
2017-09-12 Mark AbrahamMerge branch release-2016 commit | commitdiff
2017-09-12 Szilárd PállMerge branch 'release-2016' commit | commitdiff
2017-09-03 Mark AbrahamMerge branch release-5-1 into release-2016 commit | commitdiff
2017-08-29 Roland SchulzEnable missing declarations warning commit | commitdiff
2017-08-22 Mark AbrahamMerge branch release-2016 commit | commitdiff
2017-08-16 Berk HessAdd dynamic pair-list pruning framework commit | commitdiff
2017-08-15 Mark AbrahamMerge branch release-5-1 into release-2016 commit | commitdiff
2017-07-19 David van der SpoelRemoved unnecessary static declarations for command... commit | commitdiff
2017-06-28 Mark AbrahamMerge branch release-2016 commit | commitdiff
2017-06-27 Roland SchulzMerge branch release-2016 commit | commitdiff
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