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alexxy/gromacs.git
2021-10-13 M. Eric IrrgangFix typos regarding FindPython3 CMake module hint. commit | commitdiff | tree | snapshot
2021-09-28 Berk HessFix bug with vsites, DD, OpenMP and large systems commit | commitdiff | tree | snapshot
2021-09-15 Mark AbrahamMake static selections of large index groups work. commit | commitdiff | tree | snapshot
2021-09-14 Paul BauerRevert "Temporarily lift requirement to detect GPUs... commit | commitdiff | tree | snapshot
2021-09-14 Mark AbrahamClang-format commit | commitdiff | tree | snapshot
2021-09-13 Magnus LundborgCalculate FEP (GPU) splines for all atoms. commit | commitdiff | tree | snapshot
2021-09-13 Mark AbrahamFix issues from downstream patches and suppressions commit | commitdiff | tree | snapshot
2021-09-10 Mark AbrahamFix GMX_VERSION_STRING_OF_FORK with REGRESSIONTEST_DOWNLOAD commit | commitdiff | tree | snapshot
2021-09-10 Mark AbrahamWord SIMD report better commit | commitdiff | tree | snapshot
2021-09-09 Andrey AlekseenkoFix typo in selectSpreadKernelPtr causing wrong kernel... commit | commitdiff | tree | snapshot
2021-09-09 Andrey AlekseenkoEnable GPU PME unit tests commit | commitdiff | tree | snapshot
2021-08-30 Berk HessFix grompp note on comm removal with posres commit | commitdiff | tree | snapshot
2021-08-18 Sebastian WingbermuhlePrepares for the branch GROMACS 2021.4 commit | commitdiff | tree | snapshot
2021-08-18 Sebastian WingbermuhlePrepares for the GROMACS 2021.3 release commit | commitdiff | tree | snapshot
2021-08-18 Mark AbrahamEnsure restart with update groups always works commit | commitdiff | tree | snapshot
2021-08-18 Berk HessFix mdrun -ddorder pp_pme commit | commitdiff | tree | snapshot
2021-08-17 Andrey AlekseenkoMake ExpfitTest.EffnERREST well defined commit | commitdiff | tree | snapshot
2021-08-12 Mark AbrahamFix bugs in gmx chi and gmx angle commit | commitdiff | tree | snapshot
2021-08-11 M. Eric IrrgangAllow gmxapi Python package to build with all 2021... commit | commitdiff | tree | snapshot
2021-08-06 M. Eric IrrgangAdd a LICENSE file for gmxapi. commit | commitdiff | tree | snapshot
2021-08-05 M. Eric IrrgangAdd `long_description` to gmxapi package. commit | commitdiff | tree | snapshot
2021-07-02 Berk HessRevert "GROMACS 2021.3 release" commit | commitdiff | tree | snapshot
2021-07-01 Berk HessGROMACS 2021.3 release commit | commitdiff | tree | snapshot
2021-06-28 M. Eric IrrgangRestore gmxapi._gmxapi.add_mdmodule() Python functionality. commit | commitdiff | tree | snapshot
2021-06-21 Eliane BriandReworked convert-tpr runtime extension commit | commitdiff | tree | snapshot
2021-06-18 Andrey AlekseenkoMinor docs fixes commit | commitdiff | tree | snapshot
2021-06-18 Alexey ShvetsovAllow to build and install nblib and gmxapi without... commit | commitdiff | tree | snapshot
2021-06-16 Mark AbrahamFix reporting of quadrupole moment commit | commitdiff | tree | snapshot
2021-06-01 Paul BauerFix gmx nmr -viol option commit | commitdiff | tree | snapshot
2021-05-27 Berk HessAdd AWH references commit | commitdiff | tree | snapshot
2021-05-24 Berk HessFix incorrectly sized ga2la hash table commit | commitdiff | tree | snapshot
2021-05-19 Andrey AlekseenkoRemove accidental use of RDTSCP with GMX_USE_RDTSCP=off commit | commitdiff | tree | snapshot
2021-05-18 Roland SchulzFix build with clang-cuda commit | commitdiff | tree | snapshot
2021-05-17 Paul BauerFix webpage build commit | commitdiff | tree | snapshot
2021-05-17 Paul BauerAdd missing release note commit | commitdiff | tree | snapshot
2021-05-10 Paul BauerMake python check if modules are available for checksumming commit | commitdiff | tree | snapshot
2021-05-05 Paul BauerPrepare branch for 2021.2 point release commit | commitdiff | tree | snapshot
2021-05-05 Paul BauerGROMACS 2021.2 release commit | commitdiff | tree | snapshot
2021-05-05 Paul BauerFix include order commit | commitdiff | tree | snapshot
2021-05-05 Pascal MerzZero modular simulator total energy commit | commitdiff | tree | snapshot
2021-05-05 Mark AbrahamRestore pull output to rerun commit | commitdiff | tree | snapshot
2021-05-05 Roland SchulzFix compile with IntelLLVM and cmake 3.20 commit | commitdiff | tree | snapshot
2021-05-04 Paul BauerAdd known issues to user guide commit | commitdiff | tree | snapshot
2021-05-03 Artem ZhmurovFix copyright year commit | commitdiff | tree | snapshot
2021-05-03 Mark AbrahamRespect umask when creating temporary file commit | commitdiff | tree | snapshot
2021-05-03 Szilárd PállMention the users forums on the user-guide front page commit | commitdiff | tree | snapshot
2021-05-03 Mark AbrahamFully define IndexGroupsAndNames commit | commitdiff | tree | snapshot
2021-05-03 Szilárd PállAllow using CPU PME with DD and GPU update commit | commitdiff | tree | snapshot
2021-04-30 Mark AbrahamProhibit SETTLE interactions on atoms with perturbed... commit | commitdiff | tree | snapshot
2021-04-30 Christoph Junghansfix build on F34 commit | commitdiff | tree | snapshot
2021-04-30 Mark AbrahamTemporarily lift requirement to detect GPUs in CI commit | commitdiff | tree | snapshot
2021-04-26 Paul BauerFix incorrect handling of single residue chains commit | commitdiff | tree | snapshot
2021-04-22 Andrey AlekseenkoFix buffer overrun when invalid value passed to numPbcD... commit | commitdiff | tree | snapshot
2021-04-22 Paul BauerFix build with gcc-11 commit | commitdiff | tree | snapshot
2021-04-15 Andrey AlekseenkoEnsure coordinates are copied for dipole moment calculation commit | commitdiff | tree | snapshot
2021-04-11 Paul BauerFix Apple OpenCL build and add to CI commit | commitdiff | tree | snapshot
2021-04-11 Roland SchulzFix compile with Intel oneAPI 2021.2 commit | commitdiff | tree | snapshot
2021-04-07 Pascal MerzFatal error if options are incompatible with modular... commit | commitdiff | tree | snapshot
2021-03-25 Paul BauerFix webpage build commit | commitdiff | tree | snapshot
2021-03-25 Berk HessFix grompp position restraint reference check commit | commitdiff | tree | snapshot
2021-03-23 Paul BauerFix gromos bond types commit | commitdiff | tree | snapshot
2021-03-23 Paul BauerPrevent creating string from nullptr in plugin loading commit | commitdiff | tree | snapshot
2021-03-15 Dmitry MoskalchukFix build for Folding@home commit | commitdiff | tree | snapshot
2021-03-15 Mark AbrahamFix OpenCL build on OSX commit | commitdiff | tree | snapshot
2021-03-11 Andrey AlekseenkoDisable GPU update in the presence of frozen atoms commit | commitdiff | tree | snapshot
2021-03-08 Paul BauerPrepare branch for 2021.2 point release commit | commitdiff | tree | snapshot
2021-03-08 Paul BauerGROMACS 2021.1 release commit | commitdiff | tree | snapshot
2021-03-08 Paul BauerFix copyright check commit | commitdiff | tree | snapshot
2021-03-08 Paul BauerRecord Power9 test issues commit | commitdiff | tree | snapshot
2021-03-08 Joe JordanCorrect the dependencies of nblib tests commit | commitdiff | tree | snapshot
2021-03-05 Paul BauerMerge branch release-2020 into merge-2020-into-2021 commit | commitdiff | tree | snapshot
2021-03-03 Paul BauerGROMACS 2020.6 release commit | commitdiff | tree | snapshot
2021-03-03 Pascal MerzRemove velocity from partially frozen atoms in md-vv commit | commitdiff | tree | snapshot
2021-03-02 Magnus LundborgDisable awh-potential=convolved when using AWH with... commit | commitdiff | tree | snapshot
2021-03-01 Mark AbrahamVarious fixes for gmx xpm2ps commit | commitdiff | tree | snapshot
2021-03-01 Berk HessFix mass perturbation to dH/dlambda commit | commitdiff | tree | snapshot
2021-02-26 Paul BauerFix webpage build commit | commitdiff | tree | snapshot
2021-02-26 Mark AbrahamFix MiMiC with vsites commit | commitdiff | tree | snapshot
2021-02-26 Magnus LundborgIntroduce a check (in grompp) that AWH FEP sampling... commit | commitdiff | tree | snapshot
2021-02-25 Pascal MerzDisable cos acceleration for non leap-frog code paths commit | commitdiff | tree | snapshot
2021-02-23 Paul BauerFix range check bug in gmx covar commit | commitdiff | tree | snapshot
2021-02-19 Andrey AlekseenkoCorrect docs and add safeguard for non-pulsed electric... commit | commitdiff | tree | snapshot
2021-02-12 Jan-Oliver... Changes from !1119 commit | commitdiff | tree | snapshot
2021-02-11 M. Eric IrrgangUse GmxManageMPI variables for gmxapi. commit | commitdiff | tree | snapshot
2021-02-10 Berk HessFix gmx_rmpbc_init with InteractionDefinitions commit | commitdiff | tree | snapshot
2021-02-10 Paul BauerFix llvm build in docker container commit | commitdiff | tree | snapshot
2021-02-09 Artem ZhmurovFix clang-format commit | commitdiff | tree | snapshot
2021-02-09 Paul BauerFix range check bug in gmx covar commit | commitdiff | tree | snapshot
2021-02-08 Paul BauerTag images on the branch as release-2021 commit | commitdiff | tree | snapshot
2021-02-05 Mark AbrahamEnsure GoogleTest builds properly commit | commitdiff | tree | snapshot
2021-02-05 Cathrine BerghUpdated logos commit | commitdiff | tree | snapshot
2021-02-04 Mark AbrahamDefine M_PI when it is not defined commit | commitdiff | tree | snapshot
2021-02-04 Mark AbrahamFix refactoring issue commit | commitdiff | tree | snapshot
2021-02-03 Mark AbrahamFix handling of tip4p in pdb2gmx commit | commitdiff | tree | snapshot
2021-02-03 Andrey AlekseenkoInitialize rollingPruningNumParts in init_plist commit | commitdiff | tree | snapshot
2021-02-02 Szilárd PállImprove DLB recommendation commit | commitdiff | tree | snapshot
2021-02-02 Mark AbrahamFix compiler-version checks for C++17 requirements commit | commitdiff | tree | snapshot
2021-02-01 Mark AbrahamAdd necessary include commit | commitdiff | tree | snapshot
2021-01-29 Christian BlauUpdate release note on QM/MM deprication commit | commitdiff | tree | snapshot
2021-01-29 Szilárd PállImprove CUDA codegen flags commit | commitdiff | tree | snapshot
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