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

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

2020-09-07	M. Eric Irrgang	Replace filename-based initialization functions.	commit \| commitdiff \| tree \| snapshot
2020-09-07	Christian Blau	Implement affine coordinate transformation	commit \| commitdiff \| tree \| snapshot
2020-09-07	Artem Zhmurov	Access the device status directly, remove the getter	commit \| commitdiff \| tree \| snapshot
2020-09-06	Pascal Merz	Prepare legacy checkpoint for modular simulator checkpo...	commit \| commitdiff \| tree \| snapshot
2020-09-06	Pascal Merz	Modular simulator: Simplify velocity update dispatch	commit \| commitdiff \| tree \| snapshot
2020-09-04	Christian Blau	String to array conversion functions	commit \| commitdiff \| tree \| snapshot
2020-09-04	Pascal Merz	Introduce CheckpointData	commit \| commitdiff \| tree \| snapshot
2020-09-03	Pascal Merz	Remove unnecessary friend declaration	commit \| commitdiff \| tree \| snapshot
2020-09-03	Magnus Lundborg	Print lambda state to log file if using AWH for FEP.	commit \| commitdiff \| tree \| snapshot
2020-09-03	Alan Gray	Fix bug it GPU halo exchange initialization for continu...	commit \| commitdiff \| tree \| snapshot
2020-09-03	Pascal Merz	Make dd_collect_vec independent of t_state	commit \| commitdiff \| tree \| snapshot
2020-09-02	Berk Hess	Move listed and wall forces out of do_force_lowlevel()	commit \| commitdiff \| tree \| snapshot
2020-09-02	Berk Hess	Enable splitting of listed interaction calculation	commit \| commitdiff \| tree \| snapshot
2020-09-02	Gilles Gouaillardet	Fix improved SIMD angles()	commit \| commitdiff \| tree \| snapshot
2020-08-31	Paul Bauer	Merge branch 'release-2020' into master	commit \| commitdiff \| tree \| snapshot
2020-08-28	Berk Hess	Add SIMD version of harmonic bonds	commit \| commitdiff \| tree \| snapshot
2020-08-27	Alan Gray	Avoid seg fault when PME-PP GPU comm flag is used in...	commit \| commitdiff \| tree \| snapshot
2020-08-27	M. Eric Irrgang	Clarify t_inputrec allocation logic in runner.cpp.	commit \| commitdiff \| tree \| snapshot
2020-08-27	M. Eric Irrgang	Use a heap object for inputrec in gmx::Mdrunner::mdrunn...	commit \| commitdiff \| tree \| snapshot
2020-08-27	Berk Hess	Add ForceBuffers class	commit \| commitdiff \| tree \| snapshot
2020-08-26	Mark Abraham	Permit build with CUDA 11.0	commit \| commitdiff \| tree \| snapshot
2020-08-26	Gilles Gouaillardet	fix check_assign_interactions_atom()	commit \| commitdiff \| tree \| snapshot
2020-08-25	Magnus Lundborg	Avoid log(0) if probability is too low	commit \| commitdiff \| tree \| snapshot
2020-08-24	Artem Zhmurov	Move GPU devices management into hardware subfolder	commit \| commitdiff \| tree \| snapshot
2020-08-21	M. Eric Irrgang	Accept Python versions higher than 3.8.	commit \| commitdiff \| tree \| snapshot
2020-08-21	M. Eric Irrgang	Remove conditional for CMake < 3.12.	commit \| commitdiff \| tree \| snapshot
2020-08-20	Magnus Lundborg	Make it possible to use FEP lambda states as a reaction...	commit \| commitdiff \| tree \| snapshot
2020-08-20	Erik Lindahl	Enable CI testing of OpenAPI / OpenCL	commit \| commitdiff \| tree \| snapshot
2020-08-20	Alan Gray	Fix bug in Lincs GPU setup	commit \| commitdiff \| tree \| snapshot
2020-08-18	M. Eric Irrgang	Allow more granularity for public interfaces in build...	commit \| commitdiff \| tree \| snapshot
2020-08-17	Pascal Merz	Use proper doxygen tags in modular simulator	commit \| commitdiff \| tree \| snapshot
2020-08-17	Mark Abraham	Allow simpler use of scripted container builds	commit \| commitdiff \| tree \| snapshot
2020-08-17	Mark Abraham	Restore use of CUDA 11.0 in CI	commit \| commitdiff \| tree \| snapshot
2020-08-17	Paul Bauer	Fix clang-format	commit \| commitdiff \| tree \| snapshot
2020-08-17	Mark Abraham	Build fewer unnecessary SIMD kernels in CI	commit \| commitdiff \| tree \| snapshot
2020-08-17	Mark Abraham	Support oneAPI in gitlab CI	commit \| commitdiff \| tree \| snapshot
2020-08-17	Paul Bauer	Reduce artifact size	commit \| commitdiff \| tree \| snapshot
2020-08-17	Mark Abraham	Stopped using images in biophysics Docker repository	commit \| commitdiff \| tree \| snapshot
2020-08-17	Mark Abraham	Avoid builds with RelWithDebInfo	commit \| commitdiff \| tree \| snapshot
2020-08-17	Mark Abraham	Fix isHostMemoryPinned for changes in CUDA 11.0	commit \| commitdiff \| tree \| snapshot
2020-08-16	Pascal Merz	Modular simulator: Don't wrap std::function in unique_ptr	commit \| commitdiff \| tree \| snapshot
2020-08-14	Berk Hess	Add SIMD bonded tests and improve SIMD angles()	commit \| commitdiff \| tree \| snapshot
2020-08-14	Artem Zhmurov	Fix DeviceStreamManager tests	commit \| commitdiff \| tree \| snapshot
2020-08-14	Pascal Merz	Introduce flexible ModularSimulatorAlgorithmBuilder...	commit \| commitdiff \| tree \| snapshot
2020-08-13	Berk Hess	Add new FEP perturbation check functions	commit \| commitdiff \| tree \| snapshot
2020-08-13	Erik Lindahl	CMake SYCL & Intel OpenMP handling	commit \| commitdiff \| tree \| snapshot
2020-08-13	Christian Blau	Remove superfluous math utility functions	commit \| commitdiff \| tree \| snapshot
2020-08-12	Mark Abraham	Revert to CUDA 10 image for CI	commit \| commitdiff \| tree \| snapshot
2020-08-12	Jeff Hammond	implement AVX-512 second FMA detection	commit \| commitdiff \| tree \| snapshot
2020-08-12	Berk Hess	Fix virtual site vsiten indexing bug	commit \| commitdiff \| tree \| snapshot
2020-08-10	Christian Blau	Move density fitting checkpointing into state	commit \| commitdiff \| tree \| snapshot
2020-08-08	Mark Abraham	Fix typo in docs	commit \| commitdiff \| tree \| snapshot
2020-08-07	Christian Blau	Fixed the mis-fix	commit \| commitdiff \| tree \| snapshot
2020-08-07	Pascal Merz	Introduce GlobalCommunicationHelper	commit \| commitdiff \| tree \| snapshot
2020-08-07	Mark Abraham	Fix release build warning	commit \| commitdiff \| tree \| snapshot
2020-08-07	Alan Gray	Revert "Modernize STL usage" for fixedCapacityVector	commit \| commitdiff \| tree \| snapshot
2020-08-07	Berk Hess	Add accumulation checks to ForeignLambdaTerms	commit \| commitdiff \| tree \| snapshot
2020-08-07	Pascal Merz	Improve modular simulator builders	commit \| commitdiff \| tree \| snapshot
2020-08-07	Pascal Merz	Separate ISimulator interface and data	commit \| commitdiff \| tree \| snapshot
2020-08-06	Mark Abraham	Keep all the infra and the user happy	commit \| commitdiff \| tree \| snapshot
2020-08-06	Mark Abraham	Update minimum tested CUDA to 11.0	commit \| commitdiff \| tree \| snapshot
2020-08-04	Erik Lindahl	Simplified uniform GPU selection in CMake	commit \| commitdiff \| tree \| snapshot
2020-08-04	Alan Gray	Fix compilation issue: pass variable of expected type...	commit \| commitdiff \| tree \| snapshot
2020-08-03	M. Eric Irrgang	Prevent failed commandline_operation from publishing...	commit \| commitdiff \| tree \| snapshot
2020-08-03	M. Eric Irrgang	Minor additions to gmxapi install.rst	commit \| commitdiff \| tree \| snapshot
2020-08-03	M. Eric Irrgang	Use importlib_resources in Python 3.6 images.	commit \| commitdiff \| tree \| snapshot
2020-07-31	M. Eric Irrgang	Normalize docker image names.	commit \| commitdiff \| tree \| snapshot
2020-07-31	M. Eric Irrgang	Fix some minor typesetting issues.	commit \| commitdiff \| tree \| snapshot
2020-07-31	M. Eric Irrgang	Improve install docs links.	commit \| commitdiff \| tree \| snapshot
2020-07-31	Mark Abraham	Move code to prepare for multisim class	commit \| commitdiff \| tree \| snapshot
2020-07-31	Mark Abraham	Release configs were using a wrong build type	commit \| commitdiff \| tree \| snapshot
2020-07-31	Mark Abraham	Release configs were using a wrong build type	commit \| commitdiff \| tree \| snapshot
2020-07-31	Berk Hess	Move foreign potential energy accumulation	commit \| commitdiff \| tree \| snapshot
2020-07-30	M. Eric Irrgang	Move sources for libgmxapi.	commit \| commitdiff \| tree \| snapshot
2020-07-30	M. Eric Irrgang	Remove disabled test for superseded feature.	commit \| commitdiff \| tree \| snapshot
2020-07-30	M. Eric Irrgang	Ignore a generated file.	commit \| commitdiff \| tree \| snapshot
2020-07-29	M. Eric Irrgang	Use GMXAPI CMake option guard for gmxapi target declara...	commit \| commitdiff \| tree \| snapshot
2020-07-29	Kevin Boyd	Fix undefined behavior flagged by UBSAN	commit \| commitdiff \| tree \| snapshot
2020-07-29	Artem Zhmurov	Revert c++-17 features that are not supported by CUDA...	commit \| commitdiff \| tree \| snapshot
2020-07-29	Artem Zhmurov	Revert c++-17 features that are not supported by CUDA...	commit \| commitdiff \| tree \| snapshot
2020-07-27	Mark Abraham	Fix warnings in release builds	commit \| commitdiff \| tree \| snapshot
2020-07-27	Artem Zhmurov	Fix clang-tidy warning	commit \| commitdiff \| tree \| snapshot
2020-07-27	Paul Bauer	Revert "Change builds that use failing docker containers"	commit \| commitdiff \| tree \| snapshot
2020-07-27	Mark Abraham	Fix RDTSCP handling	commit \| commitdiff \| tree \| snapshot
2020-07-24	Simon Christ	Assertion string and typo fix	commit \| commitdiff \| tree \| snapshot
2020-07-20	Magnus Lundborg	Two sets of coefficients for Coulomb FEP PME on GPU	commit \| commitdiff \| tree \| snapshot
2020-07-18	Pascal Merz	Follow up to "Separate StatePropagatorData element...	commit \| commitdiff \| tree \| snapshot
2020-07-17	Pascal Merz	Introduce modular simulator exceptions	commit \| commitdiff \| tree \| snapshot
2020-07-15	Alexey Shvetsov	Allow to compile template with gmx-lagacyapi enabled	commit \| commitdiff \| tree \| snapshot
2020-07-15	M. Eric Irrgang	Begin moving installed interface to `api/`	commit \| commitdiff \| tree \| snapshot
2020-07-15	Pascal Merz	Separate Element from FreeEnergyPerturbationData	commit \| commitdiff \| tree \| snapshot
2020-07-15	Mark Abraham	Divide default communicator from DD communicators	commit \| commitdiff \| tree \| snapshot
2020-07-15	Artem Zhmurov	Fix the suspicious string literal error in GPU status...	commit \| commitdiff \| tree \| snapshot
2020-07-14	Pascal Merz	Separate energy data and element	commit \| commitdiff \| tree \| snapshot
2020-07-12	Christoph Junghans	CMake: add OpenMP detection to exported target	commit \| commitdiff \| tree \| snapshot
2020-07-11	M. Eric Irrgang	Fix libgromacs CMake target install syntax.	commit \| commitdiff \| tree \| snapshot
2020-07-11	Christoph Junghans	cmake: export cxx standard	commit \| commitdiff \| tree \| snapshot
2020-07-10	M. Eric Irrgang	Fix libgromacs CMake target install syntax.	commit \| commitdiff \| tree \| snapshot
2020-07-09	Paul Bauer	Prepare for GROMACS 2020.4	commit \| commitdiff \| tree \| snapshot
2020-07-09	Pascal Merz	Divide default communicator from DD communicators	commit \| commitdiff \| tree \| snapshot
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