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alexxy/gromacs.git
2021-01-29 Hubert SantuzAllow MdModules to access the topology during simulatio... commit | commitdiff | tree | snapshot
2021-01-29 Roland SchulzUse cxx mpi commit | commitdiff | tree | snapshot
2021-01-29 Mark AbrahamRemove PrivateImplPointer in favour of std::unique_ptr commit | commitdiff | tree | snapshot
2021-01-29 Dmitry MorozovAdded functionality that allows MdModules to disable... commit | commitdiff | tree | snapshot
2021-01-29 Mark AbrahamMerge branch release-2021 commit | commitdiff | tree | snapshot
2021-01-29 Paul BauerPrepare for first 2021 patch release commit | commitdiff | tree | snapshot
2021-01-28 Alan GrayMove initiation of local CPU force H2D transfer to... commit | commitdiff | tree | snapshot
2021-01-28 Paul BauerGROMACS 2021 release commit | commitdiff | tree | snapshot
2021-01-28 Paul BauerFix NB-LIB copyright commit | commitdiff | tree | snapshot
2021-01-28 Paul BauerFix formatting in random/seed.cpp commit | commitdiff | tree | snapshot
2021-01-28 kanduriFix failing listed-forces test commit | commitdiff | tree | snapshot
2021-01-28 Andrey AlekseenkoReintroduce CI job descriptions commit | commitdiff | tree | snapshot
2021-01-27 Pascal MerzRemove constant acceleration groups commit | commitdiff | tree | snapshot
2021-01-27 Andrey AlekseenkoSYCL: fix typo in a test and clean-up non-standard... commit | commitdiff | tree | snapshot
2021-01-27 Mark AbrahamTest python 3.9.1 commit | commitdiff | tree | snapshot
2021-01-27 Christian BlauClarify lambda vector usage with figure in manual commit | commitdiff | tree | snapshot
2021-01-26 Paul BauerAdd new sample script for listed forces commit | commitdiff | tree | snapshot
2021-01-26 Szilárd PállChange default Ewald kernel to tabulated on NVIDIA... commit | commitdiff | tree | snapshot
2021-01-26 Mark AbrahamFix default for xpm2gmx tick-mark spacings commit | commitdiff | tree | snapshot
2021-01-26 Pascal MerzEnable grompp to read virtual_site1 commit | commitdiff | tree | snapshot
2021-01-26 ejjordanAdd necessary dependence of sample test on check-nblib commit | commitdiff | tree | snapshot
2021-01-26 Mark AbrahamStop installing NB-LIB argon-forces-integration binary commit | commitdiff | tree | snapshot
2021-01-25 Mark AbrahamUse ctest better to run NB-LIB sample code as a test commit | commitdiff | tree | snapshot
2021-01-25 Andrey AlekseenkoUpdate self-documentation in admin/git-pre-commit commit | commitdiff | tree | snapshot
2021-01-25 Mark AbrahamLog progress from gmx msd better commit | commitdiff | tree | snapshot
2021-01-25 Joe JordanCheck availability of compile flags at cmake time commit | commitdiff | tree | snapshot
2021-01-25 ejjordanRename DefaultAngle to HarmonicAngleType in nblib liste... commit | commitdiff | tree | snapshot
2021-01-25 Berk HessMTS release note commit | commitdiff | tree | snapshot
2021-01-24 M. Eric IrrgangUpdate Dockerfiles for Python subpackages. commit | commitdiff | tree | snapshot
2021-01-24 M. Eric IrrgangFinalize gmxapi Python package version 0.2. commit | commitdiff | tree | snapshot
2021-01-22 Szilárd PállDisable CUDA textures also on NVIDIA Ampere A100 commit | commitdiff | tree | snapshot
2021-01-21 Mark AbrahamEnsure residue name used by pdb2gmx matches rtp name commit | commitdiff | tree | snapshot
2021-01-21 Andrey AlekseenkoKeep the number of tMPI ranks consistent with the numbe... commit | commitdiff | tree | snapshot
2021-01-21 Szilárd PállMinor naming fix in OpenCL nbnxm kernels commit | commitdiff | tree | snapshot
2021-01-21 Mark AbrahamSuggest a workaround for pulling with -deffnm commit | commitdiff | tree | snapshot
2021-01-20 Paul BauerUse correct python interpreter cmake check commit | commitdiff | tree | snapshot
2021-01-20 Mark AbrahamDescribe the configured precision correctly for mdrun commit | commitdiff | tree | snapshot
2021-01-20 Paul BauerNBLIB: Remove preprocessor macros commit | commitdiff | tree | snapshot
2021-01-20 Paul BauerFix TPR handling for older versions. commit | commitdiff | tree | snapshot
2021-01-20 Paul BauerFix checksumming code commit | commitdiff | tree | snapshot
2021-01-20 Mark AbrahamFix PaddedVector move constructor commit | commitdiff | tree | snapshot
2021-01-20 Mark AbrahamReport hwloc 1.x deprecation only when found commit | commitdiff | tree | snapshot
2021-01-19 Berk HessChange default MTS force group selection commit | commitdiff | tree | snapshot
2021-01-19 Szilárd PállDisable CUDA textures on NVIDIA Volta commit | commitdiff | tree | snapshot
2021-01-19 Mark AbrahamDeprecate mdrun -deffnm commit | commitdiff | tree | snapshot
2021-01-19 Pascal MerzFix modular simulator log writing in fresh simulation... commit | commitdiff | tree | snapshot
2021-01-19 Szilárd PállAdd G. Gouaillardet to the list of contributors commit | commitdiff | tree | snapshot
2021-01-12 Pascal MerzMake inputrec const at simulator level (leaves some... commit | commitdiff | tree | snapshot
2021-01-12 Berk HessAvoid NMR restraints calls for MTS levels > 0 commit | commitdiff | tree | snapshot
2021-01-11 Mark AbrahamRemove mdrun-only build configuration commit | commitdiff | tree | snapshot
2021-01-11 Pascal MerzFix copyright year commit | commitdiff | tree | snapshot
2021-01-09 Andrey Alekseenkodensityfit: Fix typo in use of iterators commit | commitdiff | tree | snapshot
2021-01-08 Pascal MerzMake inputrec const everywhere in modular simulator commit | commitdiff | tree | snapshot
2021-01-08 Gilles GouaillardetARM_SVE: misc fixes commit | commitdiff | tree | snapshot
2021-01-07 Pascal MerzFix periodic actions test commit | commitdiff | tree | snapshot
2021-01-07 Paul BauerAdd new GROMACS logo commit | commitdiff | tree | snapshot
2021-01-07 Gilles Gouaillardetarm_sve: fix GMX_SIMD_HAVE_4NSIMD_UTIL_{FLOAT,DOUBLE... commit | commitdiff | tree | snapshot
2021-01-07 Paul BauerMerge branch release-2020 into merge-2020-into-2021 commit | commitdiff | tree | snapshot
2021-01-07 Paul BauerWrite copyright output files as utf8 commit | commitdiff | tree | snapshot
2021-01-07 Pascal MerzAdd trivial const qualifiers for inputrec commit | commitdiff | tree | snapshot
2021-01-07 Paul BauerFix nightly webpage upload commit | commitdiff | tree | snapshot
2021-01-07 Pascal MerzSimplify test mdp handling commit | commitdiff | tree | snapshot
2021-01-07 Pascal MerzReduce code duplication between Berendsen and c-rescale... commit | commitdiff | tree | snapshot
2021-01-07 Pascal MerzRespect user input for nstcomm commit | commitdiff | tree | snapshot
2021-01-07 Christian BlauPrepare for GROMACS 2020.6 commit | commitdiff | tree | snapshot
2021-01-06 Pascal MerzRemove misleading const qualifier for inputrec in expan... commit | commitdiff | tree | snapshot
2021-01-06 Christian BlauGROMACS version 2020.5 commit | commitdiff | tree | snapshot
2021-01-06 Pascal MerzFix lambda printing const qualifier commit | commitdiff | tree | snapshot
2021-01-05 Szilárd PállUpdate src/regressiontests URLs to https commit | commitdiff | tree | snapshot
2021-01-05 Kevin BoydFix broken random seed generation. commit | commitdiff | tree | snapshot
2021-01-05 Kevin BoydFix broken random seed generation. commit | commitdiff | tree | snapshot
2021-01-05 Christian BlauFix copyright year commit | commitdiff | tree | snapshot
2021-01-01 Michael ShirtsExpanded ensemble changes. commit | commitdiff | tree | snapshot
2020-12-31 Szilárd PállBump version post-release to rc2 commit | commitdiff | tree | snapshot
2020-12-30 Szilárd PállGROMACS 2021-rc1 release candidate commit | commitdiff | tree | snapshot
2020-12-23 Mark AbrahamDeprecate .pdo file reading commit | commitdiff | tree | snapshot
2020-12-18 Alan GrayStage bonded kernel atomics through shared memory commit | commitdiff | tree | snapshot
2020-12-18 Mark AbrahamMerge branch release-2021 commit | commitdiff | tree | snapshot
2020-12-17 Mark AbrahamUpdate CI image to OneAPI 2021.1.1, add ICC tests. commit | commitdiff | tree | snapshot
2020-12-16 M. Eric IrrgangApply re-formatting to C++ in src/ tree. commit | commitdiff | tree | snapshot
2020-12-15 Mark AbrahamUpdate deprecation statuses commit | commitdiff | tree | snapshot
2020-12-14 Paul BauerFix pull group index handling commit | commitdiff | tree | snapshot
2020-12-14 Magnus LundborgFix incorrect AWH free-energy output with multiple... commit | commitdiff | tree | snapshot
2020-12-13 Simon ChristCorrect signs of lj and coulomb forces commit | commitdiff | tree | snapshot
2020-12-11 Andrey AlekseenkoUpdate instructions in containers.rst commit | commitdiff | tree | snapshot
2020-12-11 Pascal MerzRestrict force frame comparison for FEP tests commit | commitdiff | tree | snapshot
2020-12-11 Pascal MerzFix trx frame reading from modular simulator checkpoint... commit | commitdiff | tree | snapshot
2020-12-10 Berk HessA check for perturbed listed pairs beyond rlist commit | commitdiff | tree | snapshot
2020-12-10 Magnus LundborgImproved variable names in FEP nonbonded kernel commit | commitdiff | tree | snapshot
2020-12-09 Paul BauerFix indexing bug in electric field module commit | commitdiff | tree | snapshot
2020-12-09 Andrey AlekseenkoFix defining of EXCLUSION_FORCES in CUDA/OpenCL kernels commit | commitdiff | tree | snapshot
2020-12-09 Mark AbrahamFix compilation and tests with icc 19.1.2 commit | commitdiff | tree | snapshot
2020-12-09 Pascal MerzFix and activate tests for kv-tree checkpoint functions commit | commitdiff | tree | snapshot
2020-12-09 Pascal MerzFix dump of checkpoint files commit | commitdiff | tree | snapshot
2020-12-07 Pascal MerzFix Nose-Hoover conserved energy commit | commitdiff | tree | snapshot
2020-12-05 Pascal MerzClarify checkpoint mismatch error, and enable in release commit | commitdiff | tree | snapshot
2020-12-04 M. Eric IrrgangAdd CI jobs for gmxapi 0.3 commit | commitdiff | tree | snapshot
2020-12-04 M. Eric IrrgangUpdate rules for release-2021. commit | commitdiff | tree | snapshot
2020-12-04 M. Eric IrrgangSeparate job script files for gmxapi package versions. commit | commitdiff | tree | snapshot
2020-12-04 Magnus LundborgAdded scalar functions cbrt as well as masked Rcp commit | commitdiff | tree | snapshot
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