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2019-09-15	Pascal Merz	Introduce the modular simulator	commit \| commitdiff \| tree
2019-09-15	Peter Kasson	Patch gmxapi for Python 3.7	commit \| commitdiff \| tree
2019-09-13	M. Eric Irrgang	Normalize usage of GMXTOOLCHAINDIR in gmxapi setup.py	commit \| commitdiff \| tree
2019-09-13	M. Eric Irrgang	Do not use gromacs-toolchain in darwin gmxapi builds.	commit \| commitdiff \| tree
2019-09-13	M. Eric Irrgang	Update gmxapi setup.py	commit \| commitdiff \| tree
2019-09-12	Mark Abraham	Disable report-methods end-to-end test	commit \| commitdiff \| tree
2019-09-12	Szilárd Páll	Reorganize on-GPU PME force reduction flag handling	commit \| commitdiff \| tree
2019-09-12	Artem Zhmurov	Change PaddedVector to PaddedHostVector for force CPU...	commit \| commitdiff \| tree
2019-09-12	Christian Blau	Add release note for density fitting.	commit \| commitdiff \| tree
2019-09-12	Pascal Merz	Update modular simulator tests	commit \| commitdiff \| tree
2019-09-12	Erik Lindahl	Added SIMD log2 and pow math functions	commit \| commitdiff \| tree
2019-09-12	Erik Lindahl	Update SIMD math tests and improve accuracy	commit \| commitdiff \| tree
2019-09-11	Paul Bauer	Remove -sub option from trjconv	commit \| commitdiff \| tree
2019-09-11	Artem Zhmurov	Fix for the post-submit failure	commit \| commitdiff \| tree
2019-09-11	Artem Zhmurov	Decouple GPU force buffer management from buffer ops...	commit \| commitdiff \| tree
2019-09-11	M. Eric Irrgang	Use GROMACS CMake toolchain file for gmxapi Python...	commit \| commitdiff \| tree
2019-09-11	Paul Bauer	Basic toolchain to facilitate GMXAPI build	commit \| commitdiff \| tree
2019-09-11	M. Eric Irrgang	Add gmxapi.modify_input operation.	commit \| commitdiff \| tree
2019-09-11	M. Eric Irrgang	Provide a gmxapi.read_tpr operation.	commit \| commitdiff \| tree
2019-09-11	M. Eric Irrgang	Update gmxapi.simulation.context details.	commit \| commitdiff \| tree
2019-09-11	M. Eric Irrgang	Update gmxapi Python package infrastructure for new...	commit \| commitdiff \| tree
2019-09-11	M. Eric Irrgang	Normalize some testing resources for the Python packages.	commit \| commitdiff \| tree
2019-09-11	Magnus Lundborg	Tidy up the FE kernel	commit \| commitdiff \| tree
2019-09-10	Paul Bauer	Fix nightly build	commit \| commitdiff \| tree
2019-09-10	Szilárd Páll	Use thread-MPI in the gpucomm matrix	commit \| commitdiff \| tree
2019-09-10	Pascal Merz	Coordinate Propagators	commit \| commitdiff \| tree
2019-09-10	Pascal Merz	StatePropagatorData: Introduced const box accessor...	commit \| commitdiff \| tree
2019-09-10	Pascal Merz	Add trivial const qualifiers to shellfc and EnergyOutput	commit \| commitdiff \| tree
2019-09-10	Pascal Merz	Constraint element for the modular simulator	commit \| commitdiff \| tree
2019-09-09	Szilárd Páll	Pass gmx::ForceFlags to CPU nbnxm dispatch code	commit \| commitdiff \| tree
2019-09-09	Szilárd Páll	Pass the new gmx::ForceFlags to the nbnxm module	commit \| commitdiff \| tree
2019-09-09	Berk Hess	Remove incorrect check with rf-zero	commit \| commitdiff \| tree
2019-09-09	Pascal Merz	Domain decomposition and PME load balancing for modular...	commit \| commitdiff \| tree
2019-09-09	Christian Blau	Relative entropy as density similarity measure	commit \| commitdiff \| tree
2019-09-09	Paul Bauer	Add gmx convert-trj	commit \| commitdiff \| tree
2019-09-09	Berk Hess	Rename DDSetup to DDGridSetup	commit \| commitdiff \| tree
2019-09-09	Berk Hess	Clean up PME rank variables	commit \| commitdiff \| tree
2019-09-09	Berk Hess	Refactor init_domain_decomposition()	commit \| commitdiff \| tree
2019-09-07	Pascal Merz	Make pme_loadbal_do() independent of t_state	commit \| commitdiff \| tree
2019-09-07	Pascal Merz	ForceElement and ShellFCElement for the modular simulator	commit \| commitdiff \| tree
2019-09-06	Szilárd Páll	Add gpuupdate and gpucomm OnDemand tokens	commit \| commitdiff \| tree
2019-09-06	Berk Hess	Extract getting of DDRankSetup	commit \| commitdiff \| tree
2019-09-06	Berk Hess	Add PP grid info to DDRankSetup	commit \| commitdiff \| tree
2019-09-05	Mark Abraham	Update mdrun test comparison infrastructure	commit \| commitdiff \| tree
2019-09-05	Pascal Merz	Rename MicroState to StatePropagatorData for modular...	commit \| commitdiff \| tree
2019-09-05	Christian Blau	Add reference density file option to densityfitting	commit \| commitdiff \| tree
2019-09-05	Berk Hess	Split off getting of the DD setup	commit \| commitdiff \| tree
2019-09-04	Szilárd Páll	Bump ARM HPC toolchain in post-submit to v19.3	commit \| commitdiff \| tree
2019-09-04	Szilárd Páll	Add back a clang-tidy exception	commit \| commitdiff \| tree
2019-09-04	Christian Blau	Read mrc file using file name	commit \| commitdiff \| tree
2019-09-04	Berk Hess	Move update grouping to DDSystemInfo	commit \| commitdiff \| tree
2019-09-04	Magnus Lundborg	Inline functions of calculations of FE interaction...	commit \| commitdiff \| tree
2019-09-04	Berk Hess	Change DD pme force buffer to std::vector	commit \| commitdiff \| tree
2019-09-04	Berk Hess	Initialize all members of gmx_domdec_t	commit \| commitdiff \| tree
2019-09-03	M. Eric Irrgang	Python wrapping code for gmxapi mdrun bindings.	commit \| commitdiff \| tree
2019-09-03	Pascal Merz	Introduce energy element for modular simulator	commit \| commitdiff \| tree
2019-09-03	Mark Abraham	Simplify energy-file comparisons in tests	commit \| commitdiff \| tree
2019-09-03	Artem Zhmurov	Add Parrinello-Rahman pressure coupling to CUDA Leap...	commit \| commitdiff \| tree
2019-09-02	Berk Hess	Only use fshift when needed	commit \| commitdiff \| tree
2019-09-01	Christian Blau	Add checkpointing for MdModules	commit \| commitdiff \| tree
2019-08-30	Christian Blau	LocalAtomSet construction with vectors of gmx::index	commit \| commitdiff \| tree
2019-08-30	M. Eric Irrgang	Import base code for Python-driven simulation from...	commit \| commitdiff \| tree
2019-08-30	Magnus Lundborg	Changed some variables from SCReal to real in FE kernel.	commit \| commitdiff \| tree
2019-08-30	Christian Blau	Implementing the density fitting force provider	commit \| commitdiff \| tree
2019-08-29	Mark Abraham	More quotes	commit \| commitdiff \| tree
2019-08-28	Pascal Merz	Introduce signallers for modular integrator	commit \| commitdiff \| tree
2019-08-28	Paul Bauer	Fix return value	commit \| commitdiff \| tree
2019-08-28	Mark Abraham	Fix integration issues	commit \| commitdiff \| tree
2019-08-28	Pascal Merz	Introduce the main modular simulator interfaces and...	commit \| commitdiff \| tree
2019-08-28	Paul Bauer	Change tolerance for normal mode tests	commit \| commitdiff \| tree
2019-08-28	Szilárd Páll	Add clang-tidy nightly test with SIMD + OpenCL	commit \| commitdiff \| tree
2019-08-28	Szilárd Páll	Move nonbonded GPU wait timing into the GPU module	commit \| commitdiff \| tree
2019-08-27	Mark Abraham	Add integration tests for exact restarts	commit \| commitdiff \| tree
2019-08-27	Christian Blau	Add density fitting parameters	commit \| commitdiff \| tree
2019-08-27	Christian Blau	Access to GaussTransform3D data	commit \| commitdiff \| tree
2019-08-27	Christian Blau	Add index group option to density fitting	commit \| commitdiff \| tree
2019-08-26	Paul Bauer	Remove section checking api level	commit \| commitdiff \| tree
2019-08-26	Paul Bauer	Remove installed headers from CMake	commit \| commitdiff \| tree
2019-08-26	Artem Zhmurov	Add temperature coupling to CUDA Leap-Frog integrator	commit \| commitdiff \| tree
2019-08-26	M. Eric Irrgang	Move gmxapicompat TPR tools to libgmxapi.	commit \| commitdiff \| tree
2019-08-26	M. Eric Irrgang	Reduce artificial header dependencies in restraint...	commit \| commitdiff \| tree
2019-08-26	Christian Blau	Activation of density fitting and move of module notifications	commit \| commitdiff \| tree
2019-08-25	Szilárd Páll	clang-tidy 8 fixes for the GPU host code-path	commit \| commitdiff \| tree
2019-08-25	Szilárd Páll	Further fixes for clang-tidy clang version 8	commit \| commitdiff \| tree
2019-08-23	Paul Bauer	Removes checker for installed files	commit \| commitdiff \| tree
2019-08-23	Szilárd Páll	Fix clang-tidy warnings in the OpenCL build	commit \| commitdiff \| tree
2019-08-23	Mark Abraham	Update clang-tidy to clang version 8	commit \| commitdiff \| tree
2019-08-22	Mark Abraham	Merge branch release-2019	commit \| commitdiff \| tree
2019-08-22	Mark Abraham	Improve clang-analyzer build time	commit \| commitdiff \| tree
2019-08-22	M. Eric Irrgang	C++ code and Python bindings for TPR parameter read...	commit \| commitdiff \| tree
2019-08-22	Berk Hess	Fix perturbed bonded bug	commit \| commitdiff \| tree
2019-08-21	M. Eric Irrgang	Enable GMXAPI by default.	commit \| commitdiff \| tree
2019-08-20	Berk Hess	Merge two dihedral functions	commit \| commitdiff \| tree
2019-08-20	Berk Hess	Use shiftForces in ForceOuputs	commit \| commitdiff \| tree
2019-08-20	Erik Lindahl	Avoid using GMX_SIMD macros to detect _mm_pause()	commit \| commitdiff \| tree
2019-08-20	Mark Abraham	Fix issues for clang-analyzer-8	commit \| commitdiff \| tree
2019-08-20	Berk Hess	Make bonded virial computation conditional	commit \| commitdiff \| tree
2019-08-19	Szilárd Páll	Switch to ARM HPC toolchain v19.2 in post-submit	commit \| commitdiff \| tree
2019-08-19	Mark Abraham	Modernize t_matrix, t_mapping, t_rgb	commit \| commitdiff \| tree
2019-08-19	Mark Abraham	Modernize t_psdata	commit \| commitdiff \| tree
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