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alexxy/gromacs.git
2019-07-17 Paul BauerMove methods out from trjconv commit | commitdiff | tree | snapshot
2019-07-16 Mark AbrahamAdd gpubufferops test matrix commit | commitdiff | tree | snapshot
2019-07-11 Szilárd PállUse HostVector for Grid/GridSet data need on-GPU commit | commitdiff | tree | snapshot
2019-07-11 Mark AbrahamFix pre-submit build matrix and description commit | commitdiff | tree | snapshot
2019-07-11 Kevin BoydUse const views in matrix determinant calculation commit | commitdiff | tree | snapshot
2019-07-11 Kevin BoydAdd trace functionality to 3x3 matrices commit | commitdiff | tree | snapshot
2019-07-11 Pascal MerzGet rid of clang-tidy warning in do_md/rerun/mimic commit | commitdiff | tree | snapshot
2019-07-11 Pascal MerzRemove dependence of compute_globals on t_state commit | commitdiff | tree | snapshot
2019-07-11 Pascal MerzMake relax_shell_flexcon independent of t_state commit | commitdiff | tree | snapshot
2019-07-11 Kevin BoydClean up gmx solvate commit | commitdiff | tree | snapshot
2019-07-10 Kevin BoydAdd implicit conversion of mdspan-containing types... commit | commitdiff | tree | snapshot
2019-07-10 M. Eric Irrganggmxapi Python package documentation layout. commit | commitdiff | tree | snapshot
2019-07-09 Pascal MerzAdded trivial const qualifier to relax_shell_flexcon() commit | commitdiff | tree | snapshot
2019-07-09 Pascal MerzConst qualifier for forces in update_coords commit | commitdiff | tree | snapshot
2019-07-09 M. Eric IrrgangIncorporate sample_restraint repository. commit | commitdiff | tree | snapshot
2019-07-09 M. Eric IrrgangBegin CMake front-end for Python packaging machinery. commit | commitdiff | tree | snapshot
2019-07-09 Paul BauerFix postsubmit commit | commitdiff | tree | snapshot
2019-07-08 Szilárd PállEliminate a use of double precision in the GPU bonded... commit | commitdiff | tree | snapshot
2019-07-08 Berk HessStore nbnxm gridSet data in GridSetData commit | commitdiff | tree | snapshot
2019-07-08 Mark AbrahamFix hwloc and sphinx detection commit | commitdiff | tree | snapshot
2019-07-08 Mark AbrahamTest specific hwloc versions commit | commitdiff | tree | snapshot
2019-07-05 Kevin BoydChange error message when attempting to offload to... commit | commitdiff | tree | snapshot
2019-07-05 Berk HessChange affinity enum to enum class commit | commitdiff | tree | snapshot
2019-07-05 Artem ZhmurovRemove PImpl scaffolding from CUDA version of LINCS commit | commitdiff | tree | snapshot
2019-07-05 Mark AbrahamImprove tests of index block construction commit | commitdiff | tree | snapshot
2019-07-05 Mark AbrahamModernize FindHwloc.cmake commit | commitdiff | tree | snapshot
2019-07-05 M. Eric IrrgangPython bindings for mdrun. commit | commitdiff | tree | snapshot
2019-07-04 Mark AbrahamFurther clang-tidy-7 fix commit | commitdiff | tree | snapshot
2019-07-04 Szilárd PállBump latest CUDA + gcc in the pre-submit matrix commit | commitdiff | tree | snapshot
2019-07-04 Szilárd PállFix a -Wformat-truncation warning in tng commit | commitdiff | tree | snapshot
2019-07-04 Artem ZhmurovUse reallocateDeviceBuffer(...) in CUDA version of... commit | commitdiff | tree | snapshot
2019-07-04 Mark AbrahamFix clang-tidy-7 issues commit | commitdiff | tree | snapshot
2019-07-03 Magnus LundborgVectorize GPU bonded data. commit | commitdiff | tree | snapshot
2019-07-03 Artem ZhmurovEarly exit for CUDA versions of SETTLE and LINCS commit | commitdiff | tree | snapshot
2019-07-03 Artem ZhmurovMemory management fixes in CUDA version of LINCS commit | commitdiff | tree | snapshot
2019-07-03 Mark AbrahamReorder options commit | commitdiff | tree | snapshot
2019-07-03 Artem ZhmurovCombine CUDA Leap-Frog, LINCS and SETTLE. II. commit | commitdiff | tree | snapshot
2019-07-03 Kevin BoydUpdates to math/vec.h commit | commitdiff | tree | snapshot
2019-07-03 Kevin BoydMove more tools out of gmxana commit | commitdiff | tree | snapshot
2019-07-02 M. Eric IrrgangPython detection consolidation. commit | commitdiff | tree | snapshot
2019-07-02 M. Eric IrrgangRearrange some definitions. commit | commitdiff | tree | snapshot
2019-07-02 Berk HessRefactor thread affinity checking commit | commitdiff | tree | snapshot
2019-07-02 Berk HessRe-enable affinity diagonostics with MPI commit | commitdiff | tree | snapshot
2019-07-02 Kevin BoydAdd mdspan basic elementwise math commit | commitdiff | tree | snapshot
2019-07-02 M. Eric IrrgangUpdate gmxapi test fixtures. commit | commitdiff | tree | snapshot
2019-07-02 Kevin BoydAdd function for calculating 3x3 matrix determinant commit | commitdiff | tree | snapshot
2019-07-02 Kevin BoydRemove references to ecutsGROUP commit | commitdiff | tree | snapshot
2019-07-01 Pascal MerzFix module detection for physical validation commit | commitdiff | tree | snapshot
2019-07-01 Szilárd PállRefactor tracking of GPU short-range work/skipping commit | commitdiff | tree | snapshot
2019-07-01 Alan GrayBug fix and simplification for CUDA X Buffer Ops commit | commitdiff | tree | snapshot
2019-07-01 Berk HessFix MPI deadlock in affinity setting commit | commitdiff | tree | snapshot
2019-07-01 Berk HessTemplate free-energy kernel on differing coul/vdw soft... commit | commitdiff | tree | snapshot
2019-07-01 M. Eric Irrganggmxapi Python package documentation infrastructure. commit | commitdiff | tree | snapshot
2019-06-30 Szilárd PállCreate dedicated subcounter for nonbonded FEP commit | commitdiff | tree | snapshot
2019-06-30 Kevin BoydRemove group scheme checks from runner commit | commitdiff | tree | snapshot
2019-06-30 Magnus LundborgCleaning up the GPU bonded kernel commit | commitdiff | tree | snapshot
2019-06-28 Szilárd PállSeparate CPU NB kernel and buffer clearing subcounters commit | commitdiff | tree | snapshot
2019-06-28 Christian BlauAdd copy and move operations to density similarity commit | commitdiff | tree | snapshot
2019-06-28 Magnus LundborgFused GPU bonded kernels commit | commitdiff | tree | snapshot
2019-06-28 Christian BlauAdd class to look up density fitting amplitudes commit | commitdiff | tree | snapshot
2019-06-27 Szilárd PállRemove already resolved post-submit matrix TODO commit | commitdiff | tree | snapshot
2019-06-27 Kevin BoydUse random water removal in gmx solvate commit | commitdiff | tree | snapshot
2019-06-27 M. Eric IrrgangAdd helpful note about gmxpai docker notebook server. commit | commitdiff | tree | snapshot
2019-06-26 Berk HessRemove tabulation from free-energy kernel commit | commitdiff | tree | snapshot
2019-06-24 Szilárd PállOnly use AVX512 in own-FFTW if GROMACS also uses it commit | commitdiff | tree | snapshot
2019-06-24 Pascal MerzMake global topology constant in trajectory writing commit | commitdiff | tree | snapshot
2019-06-24 M. Eric IrrgangAdd a docker layer with a jupyter notebook server. commit | commitdiff | tree | snapshot
2019-06-20 Paul BauerUse ISerializer for TPR file IO commit | commitdiff | tree | snapshot
2019-06-20 Christian BlauAdd coordinate scaling class and extend TranslateAndScale commit | commitdiff | tree | snapshot
2019-06-20 Christian BlauAllow non-uniform Gaussians commit | commitdiff | tree | snapshot
2019-06-20 Berk HessRemove unnecessary #if GMX_MPI in pme code commit | commitdiff | tree | snapshot
2019-06-20 Berk HessTemplate free-energy kernel on soft-core commit | commitdiff | tree | snapshot
2019-06-20 Christian BlauAdd BasicVector scaling, max, min and toIvec commit | commitdiff | tree | snapshot
2019-06-19 Berk HessRefactor PME atom handling commit | commitdiff | tree | snapshot
2019-06-19 Paul BauerSplit tpr header reading reading from tpr body commit | commitdiff | tree | snapshot
2019-06-19 Berk HessRemoved unused code paths in the NB FE kernel commit | commitdiff | tree | snapshot
2019-06-19 M. Eric IrrgangUpdates to gmxapi docker entry points. commit | commitdiff | tree | snapshot
2019-06-18 Paul BauerFix gmx dump commit | commitdiff | tree | snapshot
2019-06-18 Mark AbrahamMove code handling mdrun -gpu_id to taskassignment... commit | commitdiff | tree | snapshot
2019-06-18 Berk HessMake forcerec const in dispatchNonbondedKernel() commit | commitdiff | tree | snapshot
2019-06-18 Christian BlauMrc format header to lattice coordinate transform commit | commitdiff | tree | snapshot
2019-06-18 Christian BlauDensity similarity measure and gradient commit | commitdiff | tree | snapshot
2019-06-18 Paul BauerExtend ISerializer functionality commit | commitdiff | tree | snapshot
2019-06-18 Artem ZhmurovCombine CUDA Leap-Frog, LINCS and SETTLE. I. commit | commitdiff | tree | snapshot
2019-06-18 M. Eric IrrgangReduce docker image size for gmxapi CI. commit | commitdiff | tree | snapshot
2019-06-18 Artem ZhmurovBug fix: Constraints tests are not instantiated with... commit | commitdiff | tree | snapshot
2019-06-17 Berk HessSimplify GPU nbnxm x conversion commit | commitdiff | tree | snapshot
2019-06-17 Berk HessRemove unused nbnxm include files commit | commitdiff | tree | snapshot
2019-06-12 Mark AbrahamFix pygments detection for sphinx for docs build commit | commitdiff | tree | snapshot
2019-06-11 Mark AbrahamUse RAII approaches for hardware information detection commit | commitdiff | tree | snapshot
2019-06-11 Mark AbrahamClean up multisim, communication, and REMD code commit | commitdiff | tree | snapshot
2019-06-09 Erik LindahlMore quotes commit | commitdiff | tree | snapshot
2019-05-29 Szilárd PállTemplate x buffer ops call on whether GPU is used commit | commitdiff | tree | snapshot
2019-05-27 Pascal MerzClean up renamed simulator.h file commit | commitdiff | tree | snapshot
2019-05-25 Pascal MerzRemove dependence of mdoutf_write_to_trajectory_files... commit | commitdiff | tree | snapshot
2019-05-25 Pascal MerzRename Integrator class commit | commitdiff | tree | snapshot
2019-05-24 Artem ZhmurovClarify which of the main energy terms are printed. commit | commitdiff | tree | snapshot
2019-05-24 Artem ZhmurovClarify the EnergyOutput III commit | commitdiff | tree | snapshot
2019-05-24 Artem ZhmurovClarify the EnergyOutput II commit | commitdiff | tree | snapshot
2019-05-24 Mark AbrahamReorder code before thread-MPI spawns threads commit | commitdiff | tree | snapshot
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