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Make LJ combination rule enum into an enum class
[alexxy/gromacs.git] / src /
2021-02-04 Artem ZhmurovMake LJ combination rule enum into an enum class tree | commitdiff
2021-02-04 Mark AbrahamEnsure no UB in writing forces tree | commitdiff
2021-02-03 Mark AbrahamFix test of not_null tree | commitdiff
2021-02-03 Paul BauerFix issues found by static analyzer tree | commitdiff
2021-02-03 Mark AbrahamRemove support for Intel classic compiler tree | commitdiff
2021-02-02 Andrey AlekseenkoRemove deprecated env. vars GMX_OCL_NB_ANA_EWALD etc tree | commitdiff
2021-02-02 Artem ZhmurovUse make_unique instead of reset when private implement... tree | commitdiff
2021-02-02 Mark AbrahamRemove support for Fujitsu Sparc64 HPC-ACE tree | commitdiff
2021-02-01 Mark AbrahamRemove x86 MIC support tree | commitdiff
2021-02-01 Mark AbrahamReplace gmx::Mutex with std::mutex tree | commitdiff
2021-02-01 Paul BauerFix clang-tidy tree | commitdiff
2021-01-31 Mark AbrahamRequire MPI 2.0 tree | commitdiff
2021-01-29 Artem ZhmurovRmove dependency on Constraints object from compute_glo... tree | commitdiff
2021-01-29 Hubert SantuzAllow MdModules to access the topology during simulatio... tree | commitdiff
2021-01-29 Mark AbrahamRemove PrivateImplPointer in favour of std::unique_ptr tree | commitdiff
2021-01-29 Dmitry MorozovAdded functionality that allows MdModules to disable... tree | commitdiff
2021-01-29 Mark AbrahamMerge branch release-2021 tree | commitdiff
2021-01-28 Alan GrayMove initiation of local CPU force H2D transfer to... tree | commitdiff
2021-01-28 Paul BauerFix formatting in random/seed.cpp tree | commitdiff
2021-01-27 Pascal MerzRemove constant acceleration groups tree | commitdiff
2021-01-27 Andrey AlekseenkoSYCL: fix typo in a test and clean-up non-standard... tree | commitdiff
2021-01-26 Szilárd PállChange default Ewald kernel to tabulated on NVIDIA... tree | commitdiff
2021-01-26 Mark AbrahamFix default for xpm2gmx tick-mark spacings tree | commitdiff
2021-01-26 Pascal MerzEnable grompp to read virtual_site1 tree | commitdiff
2021-01-25 Mark AbrahamLog progress from gmx msd better tree | commitdiff
2021-01-22 Szilárd PállDisable CUDA textures also on NVIDIA Ampere A100 tree | commitdiff
2021-01-21 Mark AbrahamEnsure residue name used by pdb2gmx matches rtp name tree | commitdiff
2021-01-21 Andrey AlekseenkoKeep the number of tMPI ranks consistent with the numbe... tree | commitdiff
2021-01-21 Szilárd PállMinor naming fix in OpenCL nbnxm kernels tree | commitdiff
2021-01-21 Mark AbrahamSuggest a workaround for pulling with -deffnm 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
2021-01-20 Mark AbrahamFix PaddedVector move constructor tree | commitdiff
2021-01-19 Berk HessChange default MTS force group selection tree | commitdiff
2021-01-19 Szilárd PállDisable CUDA textures on NVIDIA Volta tree | commitdiff
2021-01-19 Pascal MerzFix modular simulator log writing in fresh simulation... tree | commitdiff
2021-01-19 Szilárd PállAdd G. Gouaillardet to the list of contributors tree | commitdiff
2021-01-12 Pascal MerzMake inputrec const at simulator level (leaves some... tree | commitdiff
2021-01-12 Berk HessAvoid NMR restraints calls for MTS levels > 0 tree | commitdiff
2021-01-11 Mark AbrahamRemove mdrun-only build configuration tree | commitdiff
2021-01-11 Pascal MerzFix copyright year tree | commitdiff
2021-01-09 Andrey Alekseenkodensityfit: Fix typo in use of iterators tree | commitdiff
2021-01-08 Pascal MerzMake inputrec const everywhere in modular simulator tree | commitdiff
2021-01-08 Gilles GouaillardetARM_SVE: misc fixes tree | commitdiff
2021-01-07 Pascal MerzFix periodic actions test tree | commitdiff
2021-01-07 Gilles Gouaillardetarm_sve: fix GMX_SIMD_HAVE_4NSIMD_UTIL_{FLOAT,DOUBLE... tree | commitdiff
2021-01-07 Paul BauerMerge branch release-2020 into merge-2020-into-2021 tree | commitdiff
2021-01-07 Paul BauerWrite copyright output files as utf8 tree | commitdiff
2021-01-07 Pascal MerzAdd trivial const qualifiers for inputrec tree | commitdiff
2021-01-07 Pascal MerzSimplify test mdp handling tree | commitdiff
2021-01-07 Pascal MerzReduce code duplication between Berendsen and c-rescale... tree | commitdiff
2021-01-07 Pascal MerzRespect user input for nstcomm tree | commitdiff
2021-01-06 Pascal MerzRemove misleading const qualifier for inputrec in expan... tree | commitdiff
2021-01-06 Pascal MerzFix lambda printing const qualifier tree | commitdiff
2021-01-05 Kevin BoydFix broken random seed generation. tree | commitdiff
2021-01-05 Kevin BoydFix broken random seed generation. tree | commitdiff
2021-01-05 Christian BlauFix copyright year tree | commitdiff
2021-01-01 Michael ShirtsExpanded ensemble changes. tree | commitdiff
2020-12-18 Alan GrayStage bonded kernel atomics through shared memory tree | commitdiff
2020-12-18 Mark AbrahamMerge branch release-2021 tree | commitdiff
2020-12-17 Mark AbrahamUpdate CI image to OneAPI 2021.1.1, add ICC tests. tree | commitdiff
2020-12-16 M. Eric IrrgangApply re-formatting to C++ in src/ tree. tree | commitdiff
2020-12-15 Mark AbrahamUpdate deprecation statuses tree | commitdiff
2020-12-14 Paul BauerFix pull group index handling tree | commitdiff
2020-12-14 Magnus LundborgFix incorrect AWH free-energy output with multiple... tree | commitdiff
2020-12-11 Pascal MerzRestrict force frame comparison for FEP tests tree | commitdiff
2020-12-11 Pascal MerzFix trx frame reading from modular simulator checkpoint... tree | commitdiff
2020-12-10 Berk HessA check for perturbed listed pairs beyond rlist tree | commitdiff
2020-12-10 Magnus LundborgImproved variable names in FEP nonbonded kernel tree | commitdiff
2020-12-09 Paul BauerFix indexing bug in electric field module tree | commitdiff
2020-12-09 Andrey AlekseenkoFix defining of EXCLUSION_FORCES in CUDA/OpenCL kernels tree | commitdiff
2020-12-09 Mark AbrahamFix compilation and tests with icc 19.1.2 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
2020-12-07 Pascal MerzFix Nose-Hoover conserved energy tree | commitdiff
2020-12-05 Pascal MerzClarify checkpoint mismatch error, and enable in release tree | commitdiff
2020-12-04 Magnus LundborgAdded scalar functions cbrt as well as masked Rcp tree | commitdiff
2020-12-04 Mark AbrahamFix mdrun-only build tree | commitdiff
2020-12-04 Pascal MerzRelax simulator comparison tests tree | commitdiff
2020-12-03 M. Eric IrrgangImprove gmxapi C++ test coverage for failed mdrun. tree | commitdiff
2020-12-02 Pascal MerzPrint energy conservation in modular simulator tree | commitdiff
2020-12-02 M. Eric IrrgangOne argument per line for long function signatures. tree | commitdiff
2020-12-02 Pascal MerzFixes post submit broken by 05f02ab82 tree | commitdiff
2020-12-02 Pascal MerzSeparate simulator comparison tests tree | commitdiff
2020-12-02 Pascal MerzFix error when using simulator test with pre-defined... tree | commitdiff
2020-12-02 Pascal MerzFix kinetic energy and temperatures reporting tree | commitdiff
2020-12-02 Pascal MerzModular simulator: Disable invalid code paths tree | commitdiff
2020-11-29 Paul BauerFix build on CentOS 7 tree | commitdiff
2020-11-26 Berk HessFix pull fatal error message tree | commitdiff
2020-11-25 Paul BauerFix cyclecounters on x32 tree | commitdiff
2020-11-25 Gilles GouaillardetFix frexp() for ARM SVE SIMD tree | commitdiff
2020-11-24 Mark AbrahamStop GoogleTest requiring ancient CMake minimum versions tree | commitdiff
2020-11-24 Paul BauerMerge branch 'origin/release-2021' into merge-2021... tree | commitdiff
2020-11-24 Erik LindahlFix frexp() for ARM neon SIMD. tree | commitdiff
2020-11-24 Paul BauerMerge branch 'origin/release-2020' into merge-2020... tree | commitdiff
2020-11-24 Paul BauerFix gmx h2order -d option tree | commitdiff
2020-11-24 Erik LindahlMake sure frexp() returns correct for argument 0.0 tree | commitdiff
2020-11-24 Artem ZhmurovImprove handling of CUDA API errors tree | commitdiff
2020-11-23 Paul BauerFixes for Intel and container build fixes tree | commitdiff
2020-11-23 Magnus LundborgProperly check if there are perturbed constraints or... tree | commitdiff
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