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

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2019-09-24	Paul Bauer	Merge branch release-2019 into master	commit \| commitdiff \| tree
2019-09-18	Christian Blau	Add mdp option documentation for density fitting.	commit \| commitdiff \| tree
2019-09-17	Berk Hess	Fix todos for update groups	commit \| commitdiff \| tree
2019-09-17	Pascal Merz	Fix modular simulator MPI bugs	commit \| commitdiff \| tree
2019-09-17	Pascal Merz	Make modular simulator the default code path for md...	commit \| commitdiff \| tree
2019-09-17	Pascal Merz	Fix force element	commit \| commitdiff \| tree
2019-09-17	Pascal Merz	Enable checkpointing for modular simulator	commit \| commitdiff \| tree
2019-09-15	M. Eric Irrgang	Import gmxapi docs to main GROMACS docs directory.	commit \| commitdiff \| tree
2019-09-13	Paul Bauer	Add list of unsupported functions in 2020	commit \| commitdiff \| tree
2019-09-13	Berk Hess	Add nbnxm kernel benchmark tool	commit \| commitdiff \| tree
2019-09-12	Berk Hess	Updated mdp documentation for group scheme removal	commit \| commitdiff \| tree
2019-09-12	Christian Blau	Manual entry for density guided simulations	commit \| commitdiff \| tree
2019-09-12	Erik Lindahl	Added SIMD cbrt and invcbrt functions	commit \| commitdiff \| tree
2019-09-11	Paul Bauer	Disable false positive warning in ICC and MSVC	commit \| commitdiff \| tree
2019-09-10	Magnus Lundborg	More templating of gmx_nb_free_energy_kernel()	commit \| commitdiff \| tree
2019-09-10	Szilárd Páll	Eliminate raw force flags in do_force_lowlevel()	commit \| commitdiff \| tree
2019-09-10	Mark Abraham	Use more RAII semantics with t_commrec	commit \| commitdiff \| tree
2019-09-09	Berk Hess	Extract Cartesian data from DDRankSetup	commit \| commitdiff \| tree
2019-09-09	Christian Blau	Adding every N-steps option to densityfitting	commit \| commitdiff \| tree
2019-09-04	Szilárd Páll	Centralize more MD/force shedule flags	commit \| commitdiff \| tree
2019-09-02	Berk Hess	Fix incorrect rvdw on GPU with rvdw<rcoulomb	commit \| commitdiff \| tree
2019-08-30	Christian Blau	Constructing local atom sets for density fitting	commit \| commitdiff \| tree
2019-08-30	Mark Abraham	Fix build matrices	commit \| commitdiff \| tree
2019-08-29	Erik Lindahl	Some quotes I bumped into last week	commit \| commitdiff \| tree
2019-08-28	Paul Bauer	Have selections available for mdrun only	commit \| commitdiff \| tree
2019-08-28	Mark Abraham	Improved usability of grompp by rejecting more invalid...	commit \| commitdiff \| tree
2019-08-26	Mark Abraham	Make FEP rerun tests cover the intended lambda space	commit \| commitdiff \| tree
2019-08-26	Mark Abraham	Fix pairlist bug	commit \| commitdiff \| tree
2019-08-23	Erik Lindahl	Default to AVX2_256 SIMD for Zen2	commit \| commitdiff \| tree
2019-08-22	Mark Abraham	Fix release matrix	commit \| commitdiff \| tree
2019-08-06	M. Eric Irrgang	Convert test infrastructure targets to static library...	commit \| commitdiff \| tree
2019-08-06	M. Eric Irrgang	Add libgromacs dependency to gpu_utilstest_cuda target.	commit \| commitdiff \| tree
2019-08-06	Mark Abraham	Fix for MSVC+CUDA	commit \| commitdiff \| tree
2019-08-02	Berk Hess	Made gmx disre work with non-consecutively labeled...	commit \| commitdiff \| tree
2019-08-02	Pascal Merz	Introduce Simulator base class	commit \| commitdiff \| tree
2019-08-02	M. Eric Irrgang	Reduce conflicts with external googletest files.	commit \| commitdiff \| tree
2019-07-23	Mark Abraham	Update developer guide	commit \| commitdiff \| tree
2019-07-11	Mark Abraham	Fix pre-submit build matrix and description	commit \| commitdiff \| tree
2019-07-11	Kevin Boyd	Use const views in matrix determinant calculation	commit \| commitdiff \| tree
2019-07-11	Kevin Boyd	Add trace functionality to 3x3 matrices	commit \| commitdiff \| tree
2019-07-11	Pascal Merz	Get rid of clang-tidy warning in do_md/rerun/mimic	commit \| commitdiff \| tree
2019-07-11	Pascal Merz	Remove dependence of compute_globals on t_state	commit \| commitdiff \| tree
2019-07-11	Pascal Merz	Make relax_shell_flexcon independent of t_state	commit \| commitdiff \| tree
2019-07-11	Kevin Boyd	Clean up gmx solvate	commit \| commitdiff \| tree
2019-07-10	Kevin Boyd	Add implicit conversion of mdspan-containing types...	commit \| commitdiff \| tree
2019-07-10	M. Eric Irrgang	gmxapi Python package documentation layout.	commit \| commitdiff \| tree
2019-07-09	Paul Bauer	Fix link to acpype repository	commit \| commitdiff \| tree
2019-07-09	Paul Bauer	Fix postsubmit	commit \| commitdiff \| tree
2019-07-08	Paul Bauer	Fix issues found by clang-tidy 7	commit \| commitdiff \| tree
2019-07-08	Mark Abraham	Fix hwloc and sphinx detection	commit \| commitdiff \| tree
2019-07-08	Mark Abraham	Test specific hwloc versions	commit \| commitdiff \| tree
2019-07-05	Mark Abraham	Improve tests of index block construction	commit \| commitdiff \| tree
2019-07-04	Mark Abraham	Fix clang-tidy-7 issues	commit \| commitdiff \| tree
2019-07-02	Kevin Boyd	Add mdspan basic elementwise math	commit \| commitdiff \| tree
2019-07-02	M. Eric Irrgang	Update gmxapi test fixtures.	commit \| commitdiff \| tree
2019-07-02	Paul Bauer	Fix bug in gmx xpm2ps	commit \| commitdiff \| tree
2019-06-27	Szilárd Páll	Remove already resolved post-submit matrix TODO	commit \| commitdiff \| tree
2019-06-24	Szilárd Páll	Only use AVX512 in own-FFTW if GROMACS also uses it	commit \| commitdiff \| tree
2019-06-24	Pascal Merz	Make global topology constant in trajectory writing	commit \| commitdiff \| tree
2019-06-14	Paul Bauer	Prepare for 2019.4	commit \| commitdiff \| tree
2019-06-14	Paul Bauer	Version 2019.3	commit \| commitdiff \| tree
2019-06-14	Paul Bauer	Merge branch release-2018 into release-2019	commit \| commitdiff \| tree
2019-06-12	Paul Bauer	Fix qsort not being defined on Apple Clang	commit \| commitdiff \| tree
2019-06-11	Paul Bauer	Extend information for gmxcpp syntax error.	commit \| commitdiff \| tree
2019-05-29	Paul Bauer	Version 2018.7	commit \| commitdiff \| tree
2019-05-27	Berk Hess	Work around gcc 7 avx512 bug	commit \| commitdiff \| tree
2019-05-27	Paul Bauer	Add more info for wrong line endings	commit \| commitdiff \| tree
2019-05-24	Paul Bauer	Fix membrane embedding	commit \| commitdiff \| tree
2019-05-23	Mark Abraham	Revert "Fixed dvdlambda for SHAKE + FE"	commit \| commitdiff \| tree
2019-05-23	Paul Bauer	Add check for allocating too many interactions	commit \| commitdiff \| tree
2019-05-13	Artem Zhmurov	Clarify the EnergyOutput I	commit \| commitdiff \| tree
2019-05-13	Paul Bauer	Prepare for 2018.7	commit \| commitdiff \| tree
2019-05-07	Mark Abraham	Provide better help for using libc++	commit \| commitdiff \| tree
2019-05-06	Artem Zhmurov	Fixing minor memory issues in MDLib	commit \| commitdiff \| tree
2019-05-03	Paul Bauer	Replace t_grps with std::vector	commit \| commitdiff \| tree
2019-05-02	Paul Bauer	Fix FPE in do_steep	commit \| commitdiff \| tree
2019-04-25	Szilárd Páll	Fix clang warning about NULL use	commit \| commitdiff \| tree
2019-04-25	Szilárd Páll	Avoid using AtomLocality::Count as a valid value	commit \| commitdiff \| tree
2019-04-25	Artem Zhmurov	Improvements for energy output test.	commit \| commitdiff \| tree
2019-04-23	Mark Abraham	Updated clang -Weverything checks to clang-7	commit \| commitdiff \| tree
2019-04-18	Paul Bauer	Update clang-tidy to check for dangling references	commit \| commitdiff \| tree
2019-04-18	Berk Hess	Fix pdb-related issues	commit \| commitdiff \| tree
2019-04-17	Paul Bauer	Create gmx::compat::string_view	commit \| commitdiff \| tree
2019-04-16	Paul Bauer	Prepare for version 2019.3	commit \| commitdiff \| tree
2019-04-16	ejjordan	Die with helpful note in case of incorrect input to...	commit \| commitdiff \| tree
2019-04-16	Berk Hess	Make mdrun -nsteps work again.	commit \| commitdiff \| tree
2019-04-15	Berk Hess	Update 2019 release notes for issue 2845	commit \| commitdiff \| tree
2019-04-15	Szilárd Páll	Add user guide note on AVX512 throttle in GPU runs	commit \| commitdiff \| tree
2019-04-15	Berk Hess	Disallow pull geometry direction-periodic with AWH	commit \| commitdiff \| tree
2019-04-10	M. Eric Irrgang	Use pybind11 to make a minimal C++ Python extension.	commit \| commitdiff \| tree
2019-04-09	Mark Abraham	Fix typo in AVX512 detection code	commit \| commitdiff \| tree
2019-04-03	Paul Bauer	Fix post submit	commit \| commitdiff \| tree
2019-03-28	Roland Schulz	Fix UB vector usage	commit \| commitdiff \| tree
2019-03-25	Mark Abraham	Convert gmx dump to module	commit \| commitdiff \| tree
2019-03-22	Christian Blau	densityfitting - serializer for mrc header data.	commit \| commitdiff \| tree
2019-03-19	Berk Hess	Reduce dependencies of nbnxn_atomdata_t	commit \| commitdiff \| tree
2019-03-12	Paul Bauer	Fix formatting error in user guide reference	commit \| commitdiff \| tree
2019-03-05	Mark Abraham	Make pdb2gmx tests run in Jenkins	commit \| commitdiff \| tree
2019-03-05	Berk Hess	Fix post-submit warnings	commit \| commitdiff \| tree
2019-03-04	Paul Bauer	Merge "Merge branch release-2019"	commit \| commitdiff \| tree
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