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

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2018-09-17	Paul Bauer	Properly initialize idef in topologies	commit \| commitdiff \| tree
2018-09-17	Berk Hess	Move ifunc stuff from idef.h to ifunc.h	commit \| commitdiff \| tree
2018-09-17	Kevin Boyd	Added basic tests for gmx msd	commit \| commitdiff \| tree
2018-09-16	Joe Jordan	Move variables around in pdb2gmx	commit \| commitdiff \| tree
2018-09-14	M. Eric Irrgang	Rearrange mdrun/runner.h	commit \| commitdiff \| tree
2018-09-14	Paul Bauer	Introduce gmx report-methods	commit \| commitdiff \| tree
2018-09-13	Berk Hess	Add C++ version of t_ilist	commit \| commitdiff \| tree
2018-09-12	Berk Hess	Convert vsite structs to C++	commit \| commitdiff \| tree
2018-09-12	M. Eric Irrgang	Simplify add_suffix_to_output_names()	commit \| commitdiff \| tree
2018-09-12	Roland Schulz	Remove cpluscplus ifdefs	commit \| commitdiff \| tree
2018-09-12	Roland Schulz	Fix clang-tidy warnings for OCL	commit \| commitdiff \| tree
2018-09-12	Berk Hess	Convert DD gmx_reverse_top_t to C++	commit \| commitdiff \| tree
2018-09-11	Mark Abraham	Replace C-style library file handling with RAII approaches	commit \| commitdiff \| tree
2018-09-11	Mark Abraham	Improve DD logging	commit \| commitdiff \| tree
2018-09-11	Roland Schulz	Compile nonbonded kernels as C++	commit \| commitdiff \| tree
2018-09-11	David van der Spoel	Added option to gmx nmeig to print ZPE.	commit \| commitdiff \| tree
2018-09-11	Mark Abraham	Replace readConformation with TopologyInformation	commit \| commitdiff \| tree
2018-09-11	Pascal Merz	Added trivial const qualifiers	commit \| commitdiff \| tree
2018-09-11	Pascal Merz	Initialize total_vir and pres in init_md	commit \| commitdiff \| tree
2018-09-10	Roland Schulz	Replace rounding using int(x+0.5) with roundToInt	commit \| commitdiff \| tree
2018-09-10	Roland Schulz	Add roundToInt	commit \| commitdiff \| tree
2018-09-09	Mark Abraham	Change TopologyInformation implementation	commit \| commitdiff \| tree
2018-09-09	Paul Bauer	Remove macro for group type in topology	commit \| commitdiff \| tree
2018-09-07	Mark Abraham	Fix grompp memory leaks	commit \| commitdiff \| tree
2018-09-07	Roland Schulz	clang-tidy: override	commit \| commitdiff \| tree
2018-09-07	Magnus Lundborg	Check q perturbation when PME on GPU is tested	commit \| commitdiff \| tree
2018-09-06	Roland Schulz	HostAllocator: Remove unnecessary template	commit \| commitdiff \| tree
2018-09-06	Roland Schulz	Remove pin/unpin from HostAllocator	commit \| commitdiff \| tree
2018-09-05	Paul Bauer	Changes to documentation build script	commit \| commitdiff \| tree
2018-08-30	Paul Bauer	More fixes from clang-tidy-7	commit \| commitdiff \| tree
2018-08-30	Christian Blau	Store essential dynamics parameters as vectors instead...	commit \| commitdiff \| tree
2018-08-30	Mark Abraham	Update testing matrices for coverage and speed	commit \| commitdiff \| tree
2018-08-29	Mark Abraham	Merge branch release-2018	commit \| commitdiff \| tree
2018-08-29	Berk Hess	Refactor wall potential calculation	commit \| commitdiff \| tree
2018-08-29	Roland Schulz	Use more const in hardwaretopology	commit \| commitdiff \| tree
2018-08-29	Roland Schulz	Fix clang-tidy build with libstdc++ >= 7	commit \| commitdiff \| tree
2018-08-29	Mark Abraham	Move clang-tidy build	commit \| commitdiff \| tree
2018-08-28	Mark Abraham	Fix more clang-tidy issues	commit \| commitdiff \| tree
2018-08-28	Szilárd Páll	Quiet cmake about clFFT not found after first run	commit \| commitdiff \| tree
2018-08-28	boristim	Updates to gmx cluster	commit \| commitdiff \| tree
2018-08-28	Roland Schulz	Add hard limit for line length	commit \| commitdiff \| tree
2018-08-27	Mark Abraham	Fix use of nullptr	commit \| commitdiff \| tree
2018-08-27	Paul Bauer	Transfer information from old how-to section	commit \| commitdiff \| tree
2018-08-27	Roland Schulz	Enable more clang-tidy checks for new code	commit \| commitdiff \| tree
2018-08-24	Mark Abraham	Fix build without TNG	commit \| commitdiff \| tree
2018-08-24	Mark Abraham	Merge branch release-2018	commit \| commitdiff \| tree
2018-08-22	Paul Bauer	Fix trjconv when running without a structure file	commit \| commitdiff \| tree
2018-08-22	Mark Abraham	Fix handling of counter resets	commit \| commitdiff \| tree
2018-08-22	Joe Jordan	Fix pdb2gmx -chainsep	commit \| commitdiff \| tree
2018-08-21	Mark Abraham	Re-implemented mdrun -rerun tests	commit \| commitdiff \| tree
2018-08-21	Mark Abraham	Fix assertions for SD update	commit \| commitdiff \| tree
2018-08-21	Christian Blau	Add test for structural similarity measures rmsd and...	commit \| commitdiff \| tree
2018-08-20	Berk Hess	Refactor calc_verlet_buffer_size()	commit \| commitdiff \| tree
2018-08-20	Szilárd Páll	Disable single compilation unit with CUDA 9.0	commit \| commitdiff \| tree
2018-08-20	Berk Hess	Fix Verlet buffer estimate with BD	commit \| commitdiff \| tree
2018-08-20	Berk Hess	Fix assertion failure in CG	commit \| commitdiff \| tree
2018-08-20	Berk Hess	Really fix CG with multiple domains	commit \| commitdiff \| tree
2018-08-19	Roland Schulz	Fix simd-test	commit \| commitdiff \| tree
2018-08-18	Roland Schulz	readability-implicit-bool-conversion 2/2	commit \| commitdiff \| tree
2018-08-18	Roland Schulz	Enable clang tidy/warnings for tests	commit \| commitdiff \| tree
2018-08-14	Paul Bauer	Updated links in user guide	commit \| commitdiff \| tree
2018-08-14	Roland Schulz	Fix int/bool bugs	commit \| commitdiff \| tree
2018-08-14	Joe Jordan	Add chainsep and merge tests for pdb2gmx	commit \| commitdiff \| tree
2018-08-14	Mark Abraham	Fix enforced rotation energy output	commit \| commitdiff \| tree
2018-08-12	Roland Schulz	Add _real user defined literal	commit \| commitdiff \| tree
2018-08-08	Christian Blau	Local atom sets in rotational pulling.	commit \| commitdiff \| tree
2018-08-08	Roland Schulz	2/3 of old-style casting	commit \| commitdiff \| tree
2018-08-07	Paul Bauer	Remove duplicate entry for Doxygen from dev manual	commit \| commitdiff \| tree
2018-08-07	Christian Blau	Local atom sets in compEL / ion swapping code.	commit \| commitdiff \| tree
2018-08-07	Roland Schulz	Fix clang-tidy MPI warnings	commit \| commitdiff \| tree
2018-08-06	Roland Schulz	Change gmx_bool from int to bool	commit \| commitdiff \| tree
2018-08-06	Roland Schulz	Disable FPE for GCC 7.* with optimizations	commit \| commitdiff \| tree
2018-08-05	Mark Abraham	Reform enforced rotation working data	commit \| commitdiff \| tree
2018-08-04	Roland Schulz	clang-tidy: modernize make-unique/shared	commit \| commitdiff \| tree
2018-08-04	Christian Blau	Split essential dynamics reading routine	commit \| commitdiff \| tree
2018-08-01	M. Eric Irrgang	Remove extraneous gitignore line.	commit \| commitdiff \| tree
2018-07-31	Mark Abraham	Clean up inputrec structs	commit \| commitdiff \| tree
2018-07-30	Szilárd Páll	Move out OpenCL device utils from vectype ops	commit \| commitdiff \| tree
2018-07-30	Aleksei Iupinov	Remove hardcoded warp_size == 32 assumption from PME GPU	commit \| commitdiff \| tree
2018-07-30	Mark Abraham	Fix CG with multiple domains	commit \| commitdiff \| tree
2018-07-30	Roland Schulz	Disable FPEs at end of runner	commit \| commitdiff \| tree
2018-07-30	Paul Bauer	Fix bfactor output	commit \| commitdiff \| tree
2018-07-29	Szilárd Páll	Corrections to the user guide mdrun perf section	commit \| commitdiff \| tree
2018-07-18	Berk Hess	Apply local atom sets in pull code	commit \| commitdiff \| tree
2018-07-18	Mark Abraham	Fix pre-submit matrix	commit \| commitdiff \| tree
2018-07-17	Mark Abraham	Update clang static analyzer to version 6	commit \| commitdiff \| tree
2018-07-17	Joe Jordan	change gmx_bool to bool in gmxpreprocess	commit \| commitdiff \| tree
2018-07-17	Christian Blau	Local atom set handling during simulations.	commit \| commitdiff \| tree
2018-07-16	Roland Schulz	Fix Windows+Intel	commit \| commitdiff \| tree
2018-07-16	Christian Blau	Add LocalAtomSet for handling atom indices.	commit \| commitdiff \| tree
2018-07-16	Mark Abraham	Updated infrastructure for comparing mdrun output in...	commit \| commitdiff \| tree
2018-07-16	Roland Schulz	Warn for type mismatch for gmx printf like functions 1/3	commit \| commitdiff \| tree
2018-07-16	Mark Abraham	Replacement for pdb2gmx tests	commit \| commitdiff \| tree
2018-07-16	Roland Schulz	Enable debug FP exceptions without TPI, not with TPI	commit \| commitdiff \| tree
2018-07-12	Roland Schulz	Fix attribute usage	commit \| commitdiff \| tree
2018-07-11	Roland Schulz	clang: undefined-reinterpret-cast, comma, extra-semi	commit \| commitdiff \| tree
2018-07-11	Roland Schulz	Fix custom build types with cmake 3.11	commit \| commitdiff \| tree
2018-07-11	Roland Schulz	Clang warnings	commit \| commitdiff \| tree
2018-07-11	Mark Abraham	Split TopologyInformation into its own header	commit \| commitdiff \| tree
2018-07-08	Mark Abraham	Clarify the implementation of selection -ofpdb output	commit \| commitdiff \| tree
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