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alexxy/gromacs.git
2020-06-22 Artem ZhmurovRemove DeviceStream include from GPU traits commit | commitdiff | tree | snapshot
2020-06-22 M. Eric IrrgangReformat pairs.cpp commit | commitdiff | tree | snapshot
2020-06-22 M. Eric IrrgangUse Gromacs::gmx target to hint gmxapi tests. commit | commitdiff | tree | snapshot
2020-06-22 Berk HessMove soft-core parameters to interaction_const_t commit | commitdiff | tree | snapshot
2020-06-19 M. Eric IrrgangRemove workaround for gcc bug 58265. commit | commitdiff | tree | snapshot
2020-06-18 Pascal MerzModular simulator: Separate trajectory element and... commit | commitdiff | tree | snapshot
2020-06-18 Paul BauerFix missing #include <string> commit | commitdiff | tree | snapshot
2020-06-18 Christoph Junghanscmake: export gmx target commit | commitdiff | tree | snapshot
2020-06-18 Berk HessConvert t_forcetable to C++ commit | commitdiff | tree | snapshot
2020-06-17 Erik LindahlSimplified uniform GPU selection in CMake commit | commitdiff | tree | snapshot
2020-06-17 Pascal MerzFix style errors in modular simulator propagator commit | commitdiff | tree | snapshot
2020-06-16 M. Eric IrrgangImprove pytest output handling. commit | commitdiff | tree | snapshot
2020-06-15 Erik LindahlReplace trivalue options with plain booleans commit | commitdiff | tree | snapshot
2020-06-12 Artem ZhmurovReplace compile_cpp_as_cuda(...) with CUDA runtime... commit | commitdiff | tree | snapshot
2020-06-11 Erik LindahlReplace trivalue options with plain booleans commit | commitdiff | tree | snapshot
2020-06-10 Erik LindahlReplace automatic rdtscp checks with boolean option commit | commitdiff | tree | snapshot
2020-06-09 Erik LindahlAvoid using AUTO settings in CI builds commit | commitdiff | tree | snapshot
2020-06-09 M. Eric IrrgangCompartmentalize job rules. commit | commitdiff | tree | snapshot
2020-06-09 Artem ZhmurovMake SD stuff private for update.cpp commit | commitdiff | tree | snapshot
2020-06-09 Paul BauerExtract COM handling from trjconv commit | commitdiff | tree | snapshot
2020-06-09 Artem ZhmurovMake SD stuff private for update.cpp commit | commitdiff | tree | snapshot
2020-06-09 M. Eric IrrgangImprove usage of Python logging module. commit | commitdiff | tree | snapshot
2020-06-08 Artem ZhmurovMove constraints related logic to constraints file commit | commitdiff | tree | snapshot
2020-06-08 Kevin BoydReplace nbnxn_buffer_flags_t with vector commit | commitdiff | tree | snapshot
2020-06-08 Artem ZhmurovUnify VdW and Electrostatic kernel enumerations in... commit | commitdiff | tree | snapshot
2020-06-05 Artem ZhmurovMove calculation of kinetic energy to md_support commit | commitdiff | tree | snapshot
2020-06-05 Berk HessRemove COM from SETTLE commit | commitdiff | tree | snapshot
2020-06-05 Paul BauerUse moltype directly for obtaining residueAtomRanges commit | commitdiff | tree | snapshot
2020-06-05 Paul BauerFix failing webpage build commit | commitdiff | tree | snapshot
2020-06-04 Artem ZhmurovMake a error message less confusing commit | commitdiff | tree | snapshot
2020-06-04 Paul BauerAdd ability to chose regressiontest commit and branch commit | commitdiff | tree | snapshot
2020-06-04 Artem ZhmurovCool quote commit | commitdiff | tree | snapshot
2020-06-03 Berk HessFix missing PBC in SHAKE commit | commitdiff | tree | snapshot
2020-06-03 Erik LindahlRemove 'register' storage class in clFFT commit | commitdiff | tree | snapshot
2020-06-03 Berk HessTurn SettleData into a class commit | commitdiff | tree | snapshot
2020-06-03 Gilles Gouaillardetnonbonded-benchmark: run combrule=none when the -all... commit | commitdiff | tree | snapshot
2020-06-02 Paul BauerAdd function to get residue start and end commit | commitdiff | tree | snapshot
2020-06-01 Mark AbrahamFix atomics configure test commit | commitdiff | tree | snapshot
2020-05-29 Mark AbrahamMake Cygwin build work commit | commitdiff | tree | snapshot
2020-05-29 Paul BauerAdd test for InteractionList commit | commitdiff | tree | snapshot
2020-05-29 M. Eric IrrgangHandle arbitrary doxygen versions in Docker image build... commit | commitdiff | tree | snapshot
2020-05-29 Artem ZhmurovUnify initialization of GPU and CPU SETTLE commit | commitdiff | tree | snapshot
2020-05-28 M. Eric IrrgangRemove unused (and broken) image from Docker image... commit | commitdiff | tree | snapshot
2020-05-28 M. Eric IrrgangDocker image builds: simplify doxygen version handling. commit | commitdiff | tree | snapshot
2020-05-28 M. Eric IrrgangDocker image builds: move doxygen handling to a separat... commit | commitdiff | tree | snapshot
2020-05-26 M. Eric IrrgangExtend MPI ensemble testing for gmxapi. commit | commitdiff | tree | snapshot
2020-05-26 M. Eric IrrgangEnable MPI ensemble testing for gmxapi. commit | commitdiff | tree | snapshot
2020-05-26 M. Eric IrrgangNormalize gmxapi related release-2020 job logic. commit | commitdiff | tree | snapshot
2020-05-26 Artem ZhmurovRemove the dependence on Constraints object on t_mdatoms commit | commitdiff | tree | snapshot
2020-05-25 Erik LindahlFix warnings on llvm 11 compilers commit | commitdiff | tree | snapshot
2020-05-25 Paul BauerFix awk error in clang-tidy script commit | commitdiff | tree | snapshot
2020-05-25 Artem ZhmurovRemove dependence on t_mdatoms from GPU version of... commit | commitdiff | tree | snapshot
2020-05-25 Paul BauerFix clang-tidy warnings commit | commitdiff | tree | snapshot
2020-05-24 Paul BauerAdd conversion from new to legacy symtab commit | commitdiff | tree | snapshot
2020-05-24 Kevin BoydClean up grompp memory leaks in rotation and pull struc... commit | commitdiff | tree | snapshot
2020-05-24 Paul BauerAvoid parsing of fatalerror.cpp as lint failure commit | commitdiff | tree | snapshot
2020-05-23 Paul BauerModernize convert-tpr commit | commitdiff | tree | snapshot
2020-05-23 Artem ZhmurovRemove dependence on t_mdatoms from pull code commit | commitdiff | tree | snapshot
2020-05-23 Paul BauerAdd tests for tool help output writing commit | commitdiff | tree | snapshot
2020-05-22 Artem ZhmurovRemove dependence of constraints on t_mdatoms commit | commitdiff | tree | snapshot
2020-05-22 Artem ZhmurovRemove dependence of constraints on t_mdatoms commit | commitdiff | tree | snapshot
2020-05-20 Paul BauerFix compile errors commit | commitdiff | tree | snapshot
2020-05-20 Berk HessRemove t_mdatoms from Nbnxm setAtomProperties() commit | commitdiff | tree | snapshot
2020-05-20 M. Eric IrrgangMake sure images have /usr/bin/python commit | commitdiff | tree | snapshot
2020-05-19 Berk HessRefactor print_missing_interactions() commit | commitdiff | tree | snapshot
2020-05-19 Paul BauerRemove unnecessary includes of arrayref.h commit | commitdiff | tree | snapshot
2020-05-15 Artem ZhmurovUnify CUDA and OpenCL lookup-table creation commit | commitdiff | tree | snapshot
2020-05-14 M. Eric IrrgangUpdate docker image build scripts for master branch. commit | commitdiff | tree | snapshot
2020-05-14 M. Eric IrrgangMake sure CI script can call /bin/env python` commit | commitdiff | tree | snapshot
2020-05-14 M. Eric IrrgangMinor clean up to buildall.sh commit | commitdiff | tree | snapshot
2020-05-14 M. Eric IrrgangAllow llvm option already used in buildall.sh script. commit | commitdiff | tree | snapshot
2020-05-14 M. Eric IrrgangReduce console log output from sample_restraint tests. commit | commitdiff | tree | snapshot
2020-05-14 Berk HessExtract postProcessForceWithShiftForces() commit | commitdiff | tree | snapshot
2020-05-14 Paul BauerAvoid CI errors from overloading resources commit | commitdiff | tree | snapshot
2020-05-13 Paul BauerFix check source error parsing commit | commitdiff | tree | snapshot
2020-05-12 M. Eric IrrgangRefine usage of *job:tags* parameter. commit | commitdiff | tree | snapshot
2020-05-12 Berk HessExtract helper force buffers to a separate class commit | commitdiff | tree | snapshot
2020-05-12 Berk HessRefactor virtual site interface commit | commitdiff | tree | snapshot
2020-05-12 Paul BauerFix archive build commit | commitdiff | tree | snapshot
2020-05-11 Artem ZhmurovRemove the duplicating note from the release notes commit | commitdiff | tree | snapshot
2020-05-11 Artem ZhmurovUnify CUDA and OpenCL lookup-table creation commit | commitdiff | tree | snapshot
2020-05-06 Paul BauerMerge branch 'origin/release-2020' into master commit | commitdiff | tree | snapshot
2020-05-05 Paul BauerFix copyright commit | commitdiff | tree | snapshot
2020-05-05 Artem ZhmurovUnify CUDA and OpenCL lookup-table creation commit | commitdiff | tree | snapshot
2020-05-04 Paul BauerFix cmake error: Mixed styles of target_link_libraries... commit | commitdiff | tree | snapshot
2020-05-04 Artem ZhmurovUnify CUDA and OpenCL lookup-table creation commit | commitdiff | tree | snapshot
2020-05-04 Paul BauerUse test conversion script from source commit | commitdiff | tree | snapshot
2020-05-04 Paul BauerFix incorrect header and linter scripts commit | commitdiff | tree | snapshot
2020-05-04 Pascal MerzCatch errors in v-rescale and Parrinello-Rahman checkpo... commit | commitdiff | tree | snapshot
2020-05-01 Paul BauerPrepare for 2020.3 commit | commitdiff | tree | snapshot
2020-04-30 Gilles Gouaillardetcmake: declare (and hence initialize) GMX_USE_SIMD_KERN... 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 Mark AbrahamRemove bundled FindCUDA.cmake 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
2020-04-30 M. Eric IrrgangUpdate header sorting. commit | commitdiff | tree | snapshot
2020-04-30 M. Eric IrrgangRequire C++17 standard and STL features. commit | commitdiff | tree | snapshot
2020-04-30 ejjordanAdd EOF newlines to eliminate compiler warnings commit | commitdiff | tree | snapshot
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