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

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

2021-01-28	Andrey Alekseenko	Reintroduce CI job descriptions	commit \| commitdiff \| tree \| snapshot
2021-01-27	Andrey Alekseenko	SYCL: fix typo in a test and clean-up non-standard...	commit \| commitdiff \| tree \| snapshot
2021-01-27	Mark Abraham	Test python 3.9.1	commit \| commitdiff \| tree \| snapshot
2021-01-27	Christian Blau	Clarify lambda vector usage with figure in manual	commit \| commitdiff \| tree \| snapshot
2021-01-26	Paul Bauer	Add new sample script for listed forces	commit \| commitdiff \| tree \| snapshot
2021-01-26	Szilárd Páll	Change default Ewald kernel to tabulated on NVIDIA...	commit \| commitdiff \| tree \| snapshot
2021-01-26	Mark Abraham	Fix default for xpm2gmx tick-mark spacings	commit \| commitdiff \| tree \| snapshot
2021-01-26	Pascal Merz	Enable grompp to read virtual_site1	commit \| commitdiff \| tree \| snapshot
2021-01-26	ejjordan	Add necessary dependence of sample test on check-nblib	commit \| commitdiff \| tree \| snapshot
2021-01-26	Mark Abraham	Stop installing NB-LIB argon-forces-integration binary	commit \| commitdiff \| tree \| snapshot
2021-01-25	Mark Abraham	Use ctest better to run NB-LIB sample code as a test	commit \| commitdiff \| tree \| snapshot
2021-01-25	Andrey Alekseenko	Update self-documentation in admin/git-pre-commit	commit \| commitdiff \| tree \| snapshot
2021-01-25	Mark Abraham	Log progress from gmx msd better	commit \| commitdiff \| tree \| snapshot
2021-01-25	Joe Jordan	Check availability of compile flags at cmake time	commit \| commitdiff \| tree \| snapshot
2021-01-25	ejjordan	Rename DefaultAngle to HarmonicAngleType in nblib liste...	commit \| commitdiff \| tree \| snapshot
2021-01-25	Berk Hess	MTS release note	commit \| commitdiff \| tree \| snapshot
2021-01-24	M. Eric Irrgang	Update Dockerfiles for Python subpackages.	commit \| commitdiff \| tree \| snapshot
2021-01-24	M. Eric Irrgang	Finalize gmxapi Python package version 0.2.	commit \| commitdiff \| tree \| snapshot
2021-01-22	Szilárd Páll	Disable CUDA textures also on NVIDIA Ampere A100	commit \| commitdiff \| tree \| snapshot
2021-01-21	Mark Abraham	Ensure residue name used by pdb2gmx matches rtp name	commit \| commitdiff \| tree \| snapshot
2021-01-21	Andrey Alekseenko	Keep the number of tMPI ranks consistent with the numbe...	commit \| commitdiff \| tree \| snapshot
2021-01-21	Mark Abraham	Suggest a workaround for pulling with -deffnm	commit \| commitdiff \| tree \| snapshot
2021-01-20	Paul Bauer	Use correct python interpreter cmake check	commit \| commitdiff \| tree \| snapshot
2021-01-20	Mark Abraham	Describe the configured precision correctly for mdrun	commit \| commitdiff \| tree \| snapshot
2021-01-20	Paul Bauer	NBLIB: Remove preprocessor macros	commit \| commitdiff \| tree \| snapshot
2021-01-20	Paul Bauer	Fix TPR handling for older versions.	commit \| commitdiff \| tree \| snapshot
2021-01-20	Paul Bauer	Fix checksumming code	commit \| commitdiff \| tree \| snapshot
2021-01-20	Mark Abraham	Fix PaddedVector move constructor	commit \| commitdiff \| tree \| snapshot
2021-01-20	Mark Abraham	Report hwloc 1.x deprecation only when found	commit \| commitdiff \| tree \| snapshot
2021-01-19	Berk Hess	Change default MTS force group selection	commit \| commitdiff \| tree \| snapshot
2021-01-19	Szilárd Páll	Disable CUDA textures on NVIDIA Volta	commit \| commitdiff \| tree \| snapshot
2021-01-19	Mark Abraham	Deprecate mdrun -deffnm	commit \| commitdiff \| tree \| snapshot
2021-01-19	Pascal Merz	Fix modular simulator log writing in fresh simulation...	commit \| commitdiff \| tree \| snapshot
2021-01-19	Szilárd Páll	Add G. Gouaillardet to the list of contributors	commit \| commitdiff \| tree \| snapshot
2021-01-12	Berk Hess	Avoid NMR restraints calls for MTS levels > 0	commit \| commitdiff \| tree \| snapshot
2021-01-09	Andrey Alekseenko	densityfit: Fix typo in use of iterators	commit \| commitdiff \| tree \| snapshot
2021-01-08	Gilles Gouaillardet	ARM_SVE: misc fixes	commit \| commitdiff \| tree \| snapshot
2021-01-07	Paul Bauer	Add new GROMACS logo	commit \| commitdiff \| tree \| snapshot
2021-01-07	Gilles Gouaillardet	arm_sve: fix GMX_SIMD_HAVE_4NSIMD_UTIL_{FLOAT,DOUBLE...	commit \| commitdiff \| tree \| snapshot
2021-01-07	Paul Bauer	Merge branch release-2020 into merge-2020-into-2021	commit \| commitdiff \| tree \| snapshot
2021-01-07	Paul Bauer	Write copyright output files as utf8	commit \| commitdiff \| tree \| snapshot
2021-01-07	Christian Blau	Prepare for GROMACS 2020.6	commit \| commitdiff \| tree \| snapshot
2021-01-06	Christian Blau	GROMACS version 2020.5	commit \| commitdiff \| tree \| snapshot
2021-01-05	Szilárd Páll	Update src/regressiontests URLs to https	commit \| commitdiff \| tree \| snapshot
2021-01-05	Kevin Boyd	Fix broken random seed generation.	commit \| commitdiff \| tree \| snapshot
2021-01-05	Kevin Boyd	Fix broken random seed generation.	commit \| commitdiff \| tree \| snapshot
2021-01-05	Christian Blau	Fix copyright year	commit \| commitdiff \| tree \| snapshot
2021-01-01	Michael Shirts	Expanded ensemble changes.	commit \| commitdiff \| tree \| snapshot
2020-12-31	Szilárd Páll	Bump version post-release to rc2	commit \| commitdiff \| tree \| snapshot
2020-12-30	Szilárd Páll	GROMACS 2021-rc1 release candidate	commit \| commitdiff \| tree \| snapshot
2020-12-23	Mark Abraham	Deprecate .pdo file reading	commit \| commitdiff \| tree \| snapshot
2020-12-18	Alan Gray	Stage bonded kernel atomics through shared memory	commit \| commitdiff \| tree \| snapshot
2020-12-17	Mark Abraham	Update CI image to OneAPI 2021.1.1, add ICC tests.	commit \| commitdiff \| tree \| snapshot
2020-12-15	Mark Abraham	Update deprecation statuses	commit \| commitdiff \| tree \| snapshot
2020-12-14	Paul Bauer	Fix pull group index handling	commit \| commitdiff \| tree \| snapshot
2020-12-14	Magnus Lundborg	Fix incorrect AWH free-energy output with multiple...	commit \| commitdiff \| tree \| snapshot
2020-12-13	Simon Christ	Correct signs of lj and coulomb forces	commit \| commitdiff \| tree \| snapshot
2020-12-11	Pascal Merz	Restrict force frame comparison for FEP tests	commit \| commitdiff \| tree \| snapshot
2020-12-11	Pascal Merz	Fix trx frame reading from modular simulator checkpoint...	commit \| commitdiff \| tree \| snapshot
2020-12-10	Berk Hess	A check for perturbed listed pairs beyond rlist	commit \| commitdiff \| tree \| snapshot
2020-12-09	Paul Bauer	Fix indexing bug in electric field module	commit \| commitdiff \| tree \| snapshot
2020-12-09	Andrey Alekseenko	Fix defining of EXCLUSION_FORCES in CUDA/OpenCL kernels	commit \| commitdiff \| tree \| snapshot
2020-12-09	Mark Abraham	Fix compilation and tests with icc 19.1.2	commit \| commitdiff \| tree \| snapshot
2020-12-09	Pascal Merz	Fix and activate tests for kv-tree checkpoint functions	commit \| commitdiff \| tree \| snapshot
2020-12-09	Pascal Merz	Fix dump of checkpoint files	commit \| commitdiff \| tree \| snapshot
2020-12-07	Pascal Merz	Fix Nose-Hoover conserved energy	commit \| commitdiff \| tree \| snapshot
2020-12-05	Pascal Merz	Clarify checkpoint mismatch error, and enable in release	commit \| commitdiff \| tree \| snapshot
2020-12-04	Pascal Merz	Relax simulator comparison tests	commit \| commitdiff \| tree \| snapshot
2020-12-02	Pascal Merz	Print energy conservation in modular simulator	commit \| commitdiff \| tree \| snapshot
2020-12-02	Paul Bauer	Third GROMACS 2021 beta release	commit \| commitdiff \| tree \| snapshot
2020-12-02	Pascal Merz	Fixes post submit broken by 05f02ab82	commit \| commitdiff \| tree \| snapshot
2020-12-02	Pascal Merz	Separate simulator comparison tests	commit \| commitdiff \| tree \| snapshot
2020-12-02	Pascal Merz	Fix error when using simulator test with pre-defined...	commit \| commitdiff \| tree \| snapshot
2020-12-02	Pascal Merz	Fix kinetic energy and temperatures reporting	commit \| commitdiff \| tree \| snapshot
2020-12-02	Pascal Merz	Modular simulator: Disable invalid code paths	commit \| commitdiff \| tree \| snapshot
2020-11-30	Paul Bauer	Add tests for newer GCC versions	commit \| commitdiff \| tree \| snapshot
2020-11-30	M. Eric Irrgang	Explicitly use xunit2 schema for pytest output.	commit \| commitdiff \| tree \| snapshot
2020-11-29	M. Eric Irrgang	Improve accessibility of pytest documentation.	commit \| commitdiff \| tree \| snapshot
2020-11-29	Paul Bauer	Fix build on CentOS 7	commit \| commitdiff \| tree \| snapshot
2020-11-27	M. Eric Irrgang	Import setuptools early to suppress distutils warning.	commit \| commitdiff \| tree \| snapshot
2020-11-26	Berk Hess	Fix pull fatal error message	commit \| commitdiff \| tree \| snapshot
2020-11-25	Paul Bauer	Fix cyclecounters on x32	commit \| commitdiff \| tree \| snapshot
2020-11-25	Paul Bauer	Fix error with links in docs	commit \| commitdiff \| tree \| snapshot
2020-11-25	Gilles Gouaillardet	Fix frexp() for ARM SVE SIMD	commit \| commitdiff \| tree \| snapshot
2020-11-24	Mark Abraham	Stop GoogleTest requiring ancient CMake minimum versions	commit \| commitdiff \| tree \| snapshot
2020-11-24	Erik Lindahl	Fix frexp() for ARM neon SIMD.	commit \| commitdiff \| tree \| snapshot
2020-11-24	Paul Bauer	Merge branch 'origin/release-2020' into merge-2020...	commit \| commitdiff \| tree \| snapshot
2020-11-24	Paul Bauer	Fix gmx h2order -d option	commit \| commitdiff \| tree \| snapshot
2020-11-24	Erik Lindahl	Make sure frexp() returns correct for argument 0.0	commit \| commitdiff \| tree \| snapshot
2020-11-24	Artem Zhmurov	Improve handling of CUDA API errors	commit \| commitdiff \| tree \| snapshot
2020-11-23	Paul Bauer	Fixes for Intel and container build fixes	commit \| commitdiff \| tree \| snapshot
2020-11-23	Magnus Lundborg	Properly check if there are perturbed constraints or...	commit \| commitdiff \| tree \| snapshot
2020-11-23	Artem Zhmurov	Make corresponding device active before each TestDevice...	commit \| commitdiff \| tree \| snapshot
2020-11-23	M. Eric Irrgang	Look for the various possible names of the gromacs...	commit \| commitdiff \| tree \| snapshot
2020-11-23	Artem Zhmurov	Remove coolquote that sounds offensive without context	commit \| commitdiff \| tree \| snapshot
2020-11-17	Joe Jordan	Remove some extraneous compiler flags from nblib	commit \| commitdiff \| tree \| snapshot
2020-11-13	Gilles Gouaillardet	Detect ARM SVE Vector length if possible	commit \| commitdiff \| tree \| snapshot
2020-11-12	Paul Bauer	Fix thread mpi linking for mdrun only build	commit \| commitdiff \| tree \| snapshot
2020-11-12	Paul Bauer	Restore correct dynamics linking behaviour	commit \| commitdiff \| tree \| snapshot
2020-11-11	Paul Bauer	Fix gmx do_dssp CHARMM support	commit \| commitdiff \| tree \| snapshot
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