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alexxy/gromacs.git
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
2021-01-29 Paul BauerPrepare for first 2021 patch release 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 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 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
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