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alexxy/gromacs.git
2020-05-01 Paul BauerPrepare for 2020.3 commit | commitdiff | tree | snapshot
2020-04-30 Paul BauerGROMACS version 2020.2 commit | commitdiff | tree | snapshot
2020-04-30 Paul BauerPrint base commit for source linters commit | commitdiff | tree | snapshot
2020-04-30 Paul BauerFix incorrect header and linter scripts commit | commitdiff | tree | snapshot
2020-04-30 Paul BauerDisallow combination of gcc > 9 and IBM_VSX commit | commitdiff | tree | snapshot
2020-04-30 Mark AbrahamFix compiler flag reporting commit | commitdiff | tree | snapshot
2020-04-29 Artem ZhmurovFix the number of steps check when checkpoint is loaded commit | commitdiff | tree | snapshot
2020-04-29 Paul BauerUse test conversion script from source commit | commitdiff | tree | snapshot
2020-04-29 Mark AbrahamBaseline commit commit | commitdiff | tree | snapshot
2020-04-28 Roland SchulzAdd clang WA commit | commitdiff | tree | snapshot
2020-04-28 Roland SchulzFix MSVC 2019 test failures commit | commitdiff | tree | snapshot
2020-04-27 Artem ZhmurovFix the removal of COM velocity in case of GPU update commit | commitdiff | tree | snapshot
2020-04-27 Paul BauerFix segmentation fault in do_dssp commit | commitdiff | tree | snapshot
2020-04-27 Paul BauerBuild python package for documentation builds commit | commitdiff | tree | snapshot
2020-04-27 Paul BauerFix warning for return type commit | commitdiff | tree | snapshot
2020-04-27 Paul BauerFix bug in source verification on Windows commit | commitdiff | tree | snapshot
2020-04-25 Mark AbrahamMove configuration of global headers commit | commitdiff | tree | snapshot
2020-04-25 Paul BauerFix copyright header commit | commitdiff | tree | snapshot
2020-04-25 Roland SchulzFix MSVC 2019 warnings commit | commitdiff | tree | snapshot
2020-04-25 Paul BauerUse branch point also for format and copyright check commit | commitdiff | tree | snapshot
2020-04-24 Paul BauerFix parallel testing commit | commitdiff | tree | snapshot
2020-04-23 Mark AbrahamFix warnings for no-mpi build commit | commitdiff | tree | snapshot
2020-04-22 Paul BauerCopy of CI from master to 2020 commit | commitdiff | tree | snapshot
2020-04-14 Pascal MerzReintroduce LJ Ewald tables commit | commitdiff | tree | snapshot
2020-04-08 Kevin BoydFix line overrun in log file commit | commitdiff | tree | snapshot
2020-04-03 Pascal MerzFix expanded ensemble on checkpoint restarts commit | commitdiff | tree | snapshot
2020-04-01 Mark AbrahamFix minor bug with tools time-unit conversions commit | commitdiff | tree | snapshot
2020-03-30 Mark AbrahamSet buffers appropriately so .xpm files can be read. commit | commitdiff | tree | snapshot
2020-03-22 Paul BauerFix release builds on Gitlab with regressiontests commit | commitdiff | tree | snapshot
2020-03-22 Paul BauerAdd Documentation build to script commit | commitdiff | tree | snapshot
2020-03-20 Paul BauerAdd script to generate CI Docker files commit | commitdiff | tree | snapshot
2020-03-19 Szilárd PállFix DLB initial state reporting commit | commitdiff | tree | snapshot
2020-03-19 Paul BauerAdd required Infrastructure for Gitlab merges commit | commitdiff | tree | snapshot
2020-03-18 Paul BauerFix image mixup for GItlab doc builds commit | commitdiff | tree | snapshot
2020-03-17 Berk HessDisable Ewald dipole correction without DD commit | commitdiff | tree | snapshot
2020-03-10 M. Eric IrrgangDistinguish Docker images for different release require... commit | commitdiff | tree | snapshot
2020-03-07 Christoph Junghanscmake: use libsuffix on gmxapi as well commit | commitdiff | tree | snapshot
2020-03-07 M. Eric IrrgangManage the list of image tags in Docker build script. commit | commitdiff | tree | snapshot
2020-03-07 Paul BauerAdd clang-tidy script commit | commitdiff | tree | snapshot
2020-03-04 Alan GrayFix seg fault caused by unintended GPU PME coordinate... commit | commitdiff | tree | snapshot
2020-03-03 Paul BauerPrepare for 2020.2 commit | commitdiff | tree | snapshot
2020-03-03 Paul BauerVersion 2020.1 commit | commitdiff | tree | snapshot
2020-03-03 Paul BauerAlways hash files when building from release tarball commit | commitdiff | tree | snapshot
2020-03-03 Alan GrayAllow PME coordinate send before H2D coordinate transfer commit | commitdiff | tree | snapshot
2020-03-02 Paul BauerAdd Cuda build to gitlab CI commit | commitdiff | tree | snapshot
2020-03-02 Berk HessFix center of mass motion removal with frozen atoms commit | commitdiff | tree | snapshot
2020-03-02 Artem ZhmurovUpdate the message on whether update and constraints... commit | commitdiff | tree | snapshot
2020-03-02 Berk HessFix grompp unbound atom check commit | commitdiff | tree | snapshot
2020-03-02 Berk HessFix nrdf with partial COMM removal commit | commitdiff | tree | snapshot
2020-03-02 Berk HessFix too small pairlist buffer on Intel GPUs commit | commitdiff | tree | snapshot
2020-03-02 Paul BauerRevert "Remove frozen atoms from VCM groups" commit | commitdiff | tree | snapshot
2020-03-02 Paul BauerRemove frozen atoms from VCM groups commit | commitdiff | tree | snapshot
2020-02-28 Paul BauerMerge branch release-2019 into release-2020 commit | commitdiff | tree | snapshot
2020-02-28 Paul BauerDefine all CPU NB kernels commit | commitdiff | tree | snapshot
2020-02-28 Jonathan VincentMoves call to choose best performaing kernels to pme_gp... commit | commitdiff | tree | snapshot
2020-02-28 Paul BauerVersion 2019.6 commit | commitdiff | tree | snapshot
2020-02-27 Pascal MerzLoosen gmxapi stopsignaler test commit | commitdiff | tree | snapshot
2020-02-27 Pascal MerzUse legacy code path for t_graph (modular simulator) commit | commitdiff | tree | snapshot
2020-02-27 Pascal MerzExtract and expose function to determine whether molecu... commit | commitdiff | tree | snapshot
2020-02-26 Pascal MerzFix constraint contribution to dhdl (modular simulator) commit | commitdiff | tree | snapshot
2020-02-26 Szilárd PállAvoid mdrun terminate due to GPU sanity check errors commit | commitdiff | tree | snapshot
2020-02-26 Szilárd PállDocument NVIDIA OpenCL broken on Volta and Turing commit | commitdiff | tree | snapshot
2020-02-26 Szilárd PállRemove outdated PME-GPU limitation in user guide commit | commitdiff | tree | snapshot
2020-02-26 Pascal MerzFix calculation of reciprocal terms in rerun commit | commitdiff | tree | snapshot
2020-02-25 Magnus LundborgFix out of sync checkpoint files in simulations sharing... commit | commitdiff | tree | snapshot
2020-02-25 Szilárd PállImprove GPU update tasks assignment consistency commit | commitdiff | tree | snapshot
2020-02-25 Paul BauerAvoid integer overflow in dispersion correction commit | commitdiff | tree | snapshot
2020-02-25 Christian BlauDocument density-fit cross-correlation in .mdp options commit | commitdiff | tree | snapshot
2020-02-25 Paul BauerRevert "Expose vsite counting" commit | commitdiff | tree | snapshot
2020-02-24 Paul BauerFix clang-6 image template commit | commitdiff | tree | snapshot
2020-02-22 David van der... Fixed bug in gmx disre due to inconsistency in input. commit | commitdiff | tree | snapshot
2020-02-21 Pascal MerzUse legacy code path for NMR restraints (modular simulator) commit | commitdiff | tree | snapshot
2020-02-21 Pascal MerzCorrect for skewed box in non-DD modular simulator commit | commitdiff | tree | snapshot
2020-02-21 Berk HessAdd fatal error when multisim runs sharing state have... commit | commitdiff | tree | snapshot
2020-02-21 M. Eric IrrgangSimplify GitLab CI Dockerfiles. commit | commitdiff | tree | snapshot
2020-02-20 David van der... Fixed bug in orires code that was checking too strict. commit | commitdiff | tree | snapshot
2020-02-20 David van der... Fixed bug in orires code that was checking too strict. commit | commitdiff | tree | snapshot
2020-02-18 David van der... Fixed typo in GMXRC.csh.cmakein commit | commitdiff | tree | snapshot
2020-02-15 Szilárd PállFix gpuudpate and gpucomm matrix docs commit | commitdiff | tree | snapshot
2020-02-14 Pascal MerzExpand test coverage of exact continuation tests commit | commitdiff | tree | snapshot
2020-02-14 Pascal MerzFix reading of checkpoints with Parrinello-Rahman ... commit | commitdiff | tree | snapshot
2020-02-14 Pascal MerzFix Parrinello-Rahman scaling on initial step (modular... commit | commitdiff | tree | snapshot
2020-02-14 Pascal MerzMove modular simulator decision before checkpoint loading commit | commitdiff | tree | snapshot
2020-02-13 Pascal MerzFix checkNumberOfBondedInteractions bug commit | commitdiff | tree | snapshot
2020-02-13 Pascal MerzExpose vsite counting commit | commitdiff | tree | snapshot
2020-02-11 Szilárd PállFix incorrect GPU update task assignment fallback commit | commitdiff | tree | snapshot
2020-02-10 Szilárd PállAvoid dev flags in triggering gpuupdate nightly matrix commit | commitdiff | tree | snapshot
2020-02-10 Szilárd PállAvoid (re)initializing GPU update without DD commit | commitdiff | tree | snapshot
2020-02-05 Alan GrayBug fix to avoid passing null object into cudaDestroyTe... commit | commitdiff | tree | snapshot
2020-02-05 Berk HessActually fix PME forces with FE without perturbed q/LJ commit | commitdiff | tree | snapshot
2020-02-04 Berk HessActually fix PME forces with FE without perturbed q/LJ commit | commitdiff | tree | snapshot
2020-01-29 Paul BauerWorkaround for Gitlab archive size commit | commitdiff | tree | snapshot
2020-01-24 Szilárd PállFix deadlock in PP-PME balancing startup delay commit | commitdiff | tree | snapshot
2020-01-24 Paul BauerUse utf-8 for python file reading commit | commitdiff | tree | snapshot
2020-01-23 Berk HessFix DD rank count prime check commit | commitdiff | tree | snapshot
2020-01-23 Artem ZhmurovFix a couple of commas in cool quotes commit | commitdiff | tree | snapshot
2020-01-23 Gaurav GargFix PME checks in GPU update assignment decision commit | commitdiff | tree | snapshot
2020-01-22 Berk HessFix illegal memory access in PME communication commit | commitdiff | tree | snapshot
2020-01-22 Berk HessClarify COMM/posres grompp note commit | commitdiff | tree | snapshot
2020-01-21 Paul BauerFix documentation error with doxygen >1.8.16 commit | commitdiff | tree | snapshot
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