BioD PNPI Git Repos - alexxy/gromacs.git/shortlog

biod.pnpi.spb.ru / alexxy / gromacs.git / shortlog

2019-07-02	Kevin Boyd	Remove references to ecutsGROUP	commit \| commitdiff \| tree \| snapshot
2019-07-01	Pascal Merz	Fix module detection for physical validation	commit \| commitdiff \| tree \| snapshot
2019-07-01	Szilárd Páll	Refactor tracking of GPU short-range work/skipping	commit \| commitdiff \| tree \| snapshot
2019-07-01	Alan Gray	Bug fix and simplification for CUDA X Buffer Ops	commit \| commitdiff \| tree \| snapshot
2019-07-01	Berk Hess	Fix MPI deadlock in affinity setting	commit \| commitdiff \| tree \| snapshot
2019-07-01	Berk Hess	Template free-energy kernel on differing coul/vdw soft...	commit \| commitdiff \| tree \| snapshot
2019-07-01	M. Eric Irrgang	gmxapi Python package documentation infrastructure.	commit \| commitdiff \| tree \| snapshot
2019-06-30	Szilárd Páll	Create dedicated subcounter for nonbonded FEP	commit \| commitdiff \| tree \| snapshot
2019-06-30	Kevin Boyd	Remove group scheme checks from runner	commit \| commitdiff \| tree \| snapshot
2019-06-30	Magnus Lundborg	Cleaning up the GPU bonded kernel	commit \| commitdiff \| tree \| snapshot
2019-06-28	Szilárd Páll	Separate CPU NB kernel and buffer clearing subcounters	commit \| commitdiff \| tree \| snapshot
2019-06-28	Christian Blau	Add copy and move operations to density similarity	commit \| commitdiff \| tree \| snapshot
2019-06-28	Magnus Lundborg	Fused GPU bonded kernels	commit \| commitdiff \| tree \| snapshot
2019-06-28	Christian Blau	Add class to look up density fitting amplitudes	commit \| commitdiff \| tree \| snapshot
2019-06-27	Szilárd Páll	Remove already resolved post-submit matrix TODO	commit \| commitdiff \| tree \| snapshot
2019-06-27	Kevin Boyd	Use random water removal in gmx solvate	commit \| commitdiff \| tree \| snapshot
2019-06-27	M. Eric Irrgang	Add helpful note about gmxpai docker notebook server.	commit \| commitdiff \| tree \| snapshot
2019-06-26	Berk Hess	Remove tabulation from free-energy kernel	commit \| commitdiff \| tree \| snapshot
2019-06-24	Szilárd Páll	Only use AVX512 in own-FFTW if GROMACS also uses it	commit \| commitdiff \| tree \| snapshot
2019-06-24	Pascal Merz	Make global topology constant in trajectory writing	commit \| commitdiff \| tree \| snapshot
2019-06-24	M. Eric Irrgang	Add a docker layer with a jupyter notebook server.	commit \| commitdiff \| tree \| snapshot
2019-06-20	Paul Bauer	Use ISerializer for TPR file IO	commit \| commitdiff \| tree \| snapshot
2019-06-20	Christian Blau	Add coordinate scaling class and extend TranslateAndScale	commit \| commitdiff \| tree \| snapshot
2019-06-20	Christian Blau	Allow non-uniform Gaussians	commit \| commitdiff \| tree \| snapshot
2019-06-20	Berk Hess	Remove unnecessary #if GMX_MPI in pme code	commit \| commitdiff \| tree \| snapshot
2019-06-20	Berk Hess	Template free-energy kernel on soft-core	commit \| commitdiff \| tree \| snapshot
2019-06-20	Christian Blau	Add BasicVector scaling, max, min and toIvec	commit \| commitdiff \| tree \| snapshot
2019-06-19	Berk Hess	Refactor PME atom handling	commit \| commitdiff \| tree \| snapshot
2019-06-19	Paul Bauer	Split tpr header reading reading from tpr body	commit \| commitdiff \| tree \| snapshot
2019-06-19	Berk Hess	Removed unused code paths in the NB FE kernel	commit \| commitdiff \| tree \| snapshot
2019-06-19	M. Eric Irrgang	Updates to gmxapi docker entry points.	commit \| commitdiff \| tree \| snapshot
2019-06-18	Paul Bauer	Fix gmx dump	commit \| commitdiff \| tree \| snapshot
2019-06-18	Mark Abraham	Move code handling mdrun -gpu_id to taskassignment...	commit \| commitdiff \| tree \| snapshot
2019-06-18	Berk Hess	Make forcerec const in dispatchNonbondedKernel()	commit \| commitdiff \| tree \| snapshot
2019-06-18	Christian Blau	Mrc format header to lattice coordinate transform	commit \| commitdiff \| tree \| snapshot
2019-06-18	Christian Blau	Density similarity measure and gradient	commit \| commitdiff \| tree \| snapshot
2019-06-18	Paul Bauer	Extend ISerializer functionality	commit \| commitdiff \| tree \| snapshot
2019-06-18	Artem Zhmurov	Combine CUDA Leap-Frog, LINCS and SETTLE. I.	commit \| commitdiff \| tree \| snapshot
2019-06-18	M. Eric Irrgang	Reduce docker image size for gmxapi CI.	commit \| commitdiff \| tree \| snapshot
2019-06-18	Artem Zhmurov	Bug fix: Constraints tests are not instantiated with...	commit \| commitdiff \| tree \| snapshot
2019-06-17	Berk Hess	Simplify GPU nbnxm x conversion	commit \| commitdiff \| tree \| snapshot
2019-06-17	Berk Hess	Remove unused nbnxm include files	commit \| commitdiff \| tree \| snapshot
2019-06-12	Mark Abraham	Fix pygments detection for sphinx for docs build	commit \| commitdiff \| tree \| snapshot
2019-06-11	Mark Abraham	Use RAII approaches for hardware information detection	commit \| commitdiff \| tree \| snapshot
2019-06-11	Mark Abraham	Clean up multisim, communication, and REMD code	commit \| commitdiff \| tree \| snapshot
2019-06-09	Erik Lindahl	More quotes	commit \| commitdiff \| tree \| snapshot
2019-05-29	Szilárd Páll	Template x buffer ops call on whether GPU is used	commit \| commitdiff \| tree \| snapshot
2019-05-27	Pascal Merz	Clean up renamed simulator.h file	commit \| commitdiff \| tree \| snapshot
2019-05-25	Pascal Merz	Remove dependence of mdoutf_write_to_trajectory_files...	commit \| commitdiff \| tree \| snapshot
2019-05-25	Pascal Merz	Rename Integrator class	commit \| commitdiff \| tree \| snapshot
2019-05-24	Artem Zhmurov	Clarify which of the main energy terms are printed.	commit \| commitdiff \| tree \| snapshot
2019-05-24	Artem Zhmurov	Clarify the EnergyOutput III	commit \| commitdiff \| tree \| snapshot
2019-05-24	Artem Zhmurov	Clarify the EnergyOutput II	commit \| commitdiff \| tree \| snapshot
2019-05-24	Mark Abraham	Reorder code before thread-MPI spawns threads	commit \| commitdiff \| tree \| snapshot
2019-05-23	Szilárd Páll	Fix mulitple link refs in dev-manual	commit \| commitdiff \| tree \| snapshot
2019-05-23	Mark Abraham	Teach ArrayRefWithPadding to make a const flavour	commit \| commitdiff \| tree \| snapshot
2019-05-22	Mark Abraham	Rewrite starting behavior	commit \| commitdiff \| tree \| snapshot
2019-05-22	Mark Abraham	Introduce tri-state enums for restarts	commit \| commitdiff \| tree \| snapshot
2019-05-22	Alan Gray	Pin X buffer with DD and use proper abstraction in...	commit \| commitdiff \| tree \| snapshot
2019-05-22	Jinke Fan	Add support for Hygon Dhyana processor	commit \| commitdiff \| tree \| snapshot
2019-05-22	Alan Gray	Code quality improvements for CUDA position buffer ops	commit \| commitdiff \| tree \| snapshot
2019-05-22	Mark Abraham	Move functionality to mdrunutility	commit \| commitdiff \| tree \| snapshot
2019-05-20	Szilárd Páll	Improve X buffer ops kernel	commit \| commitdiff \| tree \| snapshot
2019-05-16	Erik Lindahl	Added more quotes	commit \| commitdiff \| tree \| snapshot
2019-05-16	M. Eric Irrgang	Fix typos regarding GMX_PHYSICAL_VALIDATION CMake variable.	commit \| commitdiff \| tree \| snapshot
2019-05-16	Pascal Merz	Use Python 3	commit \| commitdiff \| tree \| snapshot
2019-05-14	Berk Hess	Make all do_force_lowlevel() input const	commit \| commitdiff \| tree \| snapshot
2019-05-14	Mark Abraham	Update infrastructure needed for restart rewrite	commit \| commitdiff \| tree \| snapshot
2019-05-13	Artem Zhmurov	Clarify the EnergyOutput I	commit \| commitdiff \| tree \| snapshot
2019-05-13	Paul Bauer	Fix math formatting in reference manual	commit \| commitdiff \| tree \| snapshot
2019-05-12	Artem Zhmurov	CUDA version of Leap-Frog integrator with basic tests	commit \| commitdiff \| tree \| snapshot
2019-05-10	Alan Gray	Position buffer ops in CUDA	commit \| commitdiff \| tree \| snapshot
2019-05-10	Paul Bauer	Remove more manual memory management	commit \| commitdiff \| tree \| snapshot
2019-05-09	M. Eric Irrgang	More Python testing infrastructure for gmxapi.	commit \| commitdiff \| tree \| snapshot
2019-05-09	M. Eric Irrgang	Add gmxapi._logging submodule.	commit \| commitdiff \| tree \| snapshot
2019-05-09	M. Eric Irrgang	Update I/O handling in gmxapi.commandline.	commit \| commitdiff \| tree \| snapshot
2019-05-09	M. Eric Irrgang	Expand gmxapi.operation tools to support the data flow...	commit \| commitdiff \| tree \| snapshot
2019-05-09	M. Eric Irrgang	Fix formatting and typos.	commit \| commitdiff \| tree \| snapshot
2019-05-09	M. Eric Irrgang	Support basic command line wrapper in gmxapi	commit \| commitdiff \| tree \| snapshot
2019-05-08	Mark Abraham	Provide hook for forks of GROMACS to describe themselves	commit \| commitdiff \| tree \| snapshot
2019-05-07	Mark Abraham	Provide better help for using libc++	commit \| commitdiff \| tree \| snapshot
2019-05-06	Artem Zhmurov	Fixing minor memory issues in MDLib	commit \| commitdiff \| tree \| snapshot
2019-05-06	Mark Abraham	Improve how mdrun -noappend names output files	commit \| commitdiff \| tree \| snapshot
2019-05-04	Berk Hess	Remove PME exclusion correction	commit \| commitdiff \| tree \| snapshot
2019-05-03	Mark Abraham	More tests for how mdrun -cpi restarts handle files	commit \| commitdiff \| tree \| snapshot
2019-05-03	Paul Bauer	Add outputadapters (2/3)	commit \| commitdiff \| tree \| snapshot
2019-05-03	Paul Bauer	Replace t_grps with std::vector	commit \| commitdiff \| tree \| snapshot
2019-05-03	Berk Hess	Convert manage_threading_t and gmx_enerdata_t to C++	commit \| commitdiff \| tree \| snapshot
2019-05-02	Paul Bauer	Add outputadapters (1/3)	commit \| commitdiff \| tree \| snapshot
2019-05-02	M. Eric Irrgang	Infrastructure updates for dependent changes.	commit \| commitdiff \| tree \| snapshot
2019-05-02	Artem Zhmurov	Use test with parameters for EnergyOutput	commit \| commitdiff \| tree \| snapshot
2019-05-02	Paul Bauer	Add builder for TrajectoryFileWriter	commit \| commitdiff \| tree \| snapshot
2019-05-02	Berk Hess	Change nbnxm FEP pointer to unique_ptr	commit \| commitdiff \| tree \| snapshot
2019-05-02	Mark Abraham	Enhance path search functions	commit \| commitdiff \| tree \| snapshot
2019-04-30	Artem Zhmurov	CUDA version of SETTLE algorithm with basic tests	commit \| commitdiff \| tree \| snapshot
2019-04-30	Mark Abraham	Test the output of "gmx mdrun help"	commit \| commitdiff \| tree \| snapshot
2019-04-30	Berk Hess	Add con/destructor for t_forcetable	commit \| commitdiff \| tree \| snapshot
2019-04-30	Berk Hess	Convert DispersionCorrection to a class	commit \| commitdiff \| tree \| snapshot
2019-04-29	Artem Zhmurov	Fix for the CUDA version of LINCS	commit \| commitdiff \| tree \| snapshot
2019-04-28	Artem Zhmurov	CUDA version of LINCS constraints.	commit \| commitdiff \| tree \| snapshot
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