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alexxy/gromacs.git
2020-07-01 Paul BauerRevert "Make everything run on Gitlab infrastructure." commit | commitdiff | tree | snapshot
2020-07-01 Christian BlauUpdated the change management documentation commit | commitdiff | tree | snapshot
2020-07-01 M. Eric IrrgangClean up simulatorbuilder.h commit | commitdiff | tree | snapshot
2020-07-01 Paul BauerDisable failing builds for master branch commit | commitdiff | tree | snapshot
2020-06-29 Paul BauerMake everything run on Gitlab infrastructure. commit | commitdiff | tree | snapshot
2020-06-27 M. Eric IrrgangAdd missing ABI header. commit | commitdiff | tree | snapshot
2020-06-26 ejjordanIncrease BD ulp tolerance to avoid spurious test failures commit | commitdiff | tree | snapshot
2020-06-26 Roland SchulzChange ArrayRef to use a proper iterator commit | commitdiff | tree | snapshot
2020-06-26 Paul BauerMinor cleanup in gmx bar commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangImplement SimulatorBuilder.add() for BoxDeformationHandle. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangUse TopologyData. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangUse IonSwapping parameter. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangUse CenterOfMassPulling commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangUse ReplicaExchange member instead of build() argument. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangUse SimulatorModules parameter. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangUse InteractiveMD SimulatorBuilder parameter. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangUse LegacyInput. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangUse ConstraintsParam. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangMove Profiling parameter out of simulatorbuilder.build() commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangUse SimulatorEnv commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangImplement remaining SimulatorBuilder.add() methods. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangInterface for remaining SimulatorBuilder.add() methods. commit | commitdiff | tree | snapshot
2020-06-26 ejjordanCompletely encapsulate membed logic in MembedHolder commit | commitdiff | tree | snapshot
2020-06-26 Artem ZhmurovMake holder for simulation configuration commit | commitdiff | tree | snapshot
2020-06-26 Prashanth KanduriUse SimulatorStateData. commit | commitdiff | tree | snapshot
2020-06-26 ejjordanAdd MembedHolder for SimulatorBuilder. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangSimulatorBuilder.add() for StopHandlerBuilder. commit | commitdiff | tree | snapshot
2020-06-26 M. Eric IrrgangImplement SimulatorBuilder.build() commit | commitdiff | tree | snapshot
2020-06-26 Roland SchulzMKL NULL->nullptr and remove dead code commit | commitdiff | tree | snapshot
2020-06-26 Berk HessMove dispersion correction call to do_force() commit | commitdiff | tree | snapshot
2020-06-25 Mark AbrahamRestored the comment commit | commitdiff | tree | snapshot
2020-06-25 Artem ZhmurovMake cl_nbparam into a struct commit | commitdiff | tree | snapshot
2020-06-24 Paul BauerFix warning about needing config.h commit | commitdiff | tree | snapshot
2020-06-24 Berk HessAdd class ListedForces commit | commitdiff | tree | snapshot
2020-06-24 Berk HessChange grompp disres cost to linear commit | commitdiff | tree | snapshot
2020-06-24 Roland SchulzFix OpenCL install commit | commitdiff | tree | snapshot
2020-06-24 Artem ZhmurovFix minor nit-picks commit | commitdiff | tree | snapshot
2020-06-24 Roland SchulzFix clFFT build without GMX_LOAD_PLUGINS commit | commitdiff | tree | snapshot
2020-06-23 Roland SchulzDon't print pygments error commit | commitdiff | tree | snapshot
2020-06-23 Pascal MerzRefactor simulator comparison tests commit | commitdiff | tree | snapshot
2020-06-23 Mark AbrahamWIP: Finish removing compile_cpp_as_cuda commit | commitdiff | tree | snapshot
2020-06-23 Joe JordanRemove some headers from install targets commit | commitdiff | tree | snapshot
2020-06-23 Berk HessAdd virtual site with one constructing atom commit | commitdiff | tree | snapshot
2020-06-23 Kevin Boyd[WIP] Run regression tests under ASAN commit | commitdiff | tree | snapshot
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
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