BioD PNPI Git Repos - alexxy/gromacs.git/history - src/gromacs/gmxpreprocess/grompp.cpp

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

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / grompp.cpp

2020-02-05	Paul Bauer	Use more MDLogger in preprocessing	blob \| commitdiff \| raw
2020-02-01	Artem Zhmurov	Merge "Merge branch origin/release-2020 into master"	blob \| commitdiff \| raw \| diff to current
2020-01-31	Paul Bauer	Use MDLogger in grompp	blob \| commitdiff \| raw \| diff to current
2020-01-28	Paul Bauer	Merge branch origin/release-2020 into master	blob \| commitdiff \| raw \| diff to current
2020-01-09	Artem Zhmurov	Make PBC type enumeration into PbcType enum class	blob \| commitdiff \| raw \| diff to current
2020-01-09	Mark Abraham	Split lines with many copyright years	blob \| commitdiff \| raw \| diff to current
2020-01-08	Roland Schulz	Merge release-2019 into release-2020	blob \| commitdiff \| raw \| diff to current
2020-01-07	Paul Bauer	Merge branch origin/release-2020 into master	blob \| commitdiff \| raw \| diff to current
2020-01-07	Paul Bauer	Merge commit d30f2cb6 from release-2020 into master	blob \| commitdiff \| raw \| diff to current
2019-12-27	Paul Bauer	Merge origin/release-2019 into release-2020	blob \| commitdiff \| raw \| diff to current
2019-12-22	Berk Hess	Use ListOfLists for atom to constraint mapping	blob \| commitdiff \| raw \| diff to current
2019-12-16	Berk Hess	Use ListOfLists in gmx_mtop_t and gmx_localtop_t	blob \| commitdiff \| raw \| diff to current
2019-11-29	Mark Abraham	Merge branch release-2019 into release-2020	blob \| commitdiff \| raw \| diff to current
2019-11-20	Paul Bauer	Merge 'origin/release-2019' into release-2020	blob \| commitdiff \| raw \| diff to current
2019-11-07	Paul Bauer	Apply clang-format to source tree	blob \| commitdiff \| raw \| diff to current
2019-10-29	Paul Bauer	Merge branch 'release-2019' into master	blob \| commitdiff \| raw \| diff to current
2019-10-01	Berk Hess	Completely remove charge groups	blob \| commitdiff \| raw \| diff to current
2019-09-25	Szilárd Páll	Merge remote-tracking branch 'origin/release-2019'	blob \| commitdiff \| raw \| diff to current
2019-09-24	Mark Abraham	Merge "Merge branch release-2019 into master"	blob \| commitdiff \| raw \| diff to current
2019-09-24	Paul Bauer	Merge branch release-2019 into master	blob \| commitdiff \| raw \| diff to current
2019-09-23	Christian Blau	Grompp error for mismatching nst for energy calulation...	blob \| commitdiff \| raw \| diff to current
2019-09-19	Mark Abraham	Further improve getDDGridSetup	blob \| commitdiff \| raw \| diff to current
2019-09-16	Berk Hess	Remove obsolete mdp option ns-type	blob \| commitdiff \| raw \| diff to current
2019-09-01	Christian Blau	Add checkpointing for MdModules	blob \| commitdiff \| raw \| diff to current
2019-08-27	Christian Blau	Add index group option to density fitting	blob \| commitdiff \| raw \| diff to current
2019-08-26	Christian Blau	Activation of density fitting and move of module notifi...	blob \| commitdiff \| raw \| diff to current
2019-08-25	Christian Blau	Index groups for MdModules from grompp	blob \| commitdiff \| raw \| diff to current
2019-08-23	Mark Abraham	Update clang-tidy to clang version 8	blob \| commitdiff \| raw \| diff to current
2019-08-22	Mark Abraham	Merge branch release-2019	blob \| commitdiff \| raw \| diff to current
2019-08-20	Mark Abraham	Fix issues for clang-analyzer-8	blob \| commitdiff \| raw \| diff to current
2019-08-14	Christian Blau	Internal parameter storage for IMDModules	blob \| commitdiff \| raw \| diff to current
2019-08-01	Mark Abraham	Merge "Merge release-2019 into master"	blob \| commitdiff \| raw \| diff to current
2019-08-01	Paul Bauer	Merge release-2019 into master	blob \| commitdiff \| raw \| diff to current
2019-07-02	Kevin Boyd	Remove references to ecutsGROUP	blob \| commitdiff \| raw \| diff to current
2019-06-14	Paul Bauer	Merge branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2019-06-11	Berk Hess	Allow AWH geometry 'direction' to be periodic	blob \| commitdiff \| raw \| diff to current
2019-04-16	Paul Bauer	Refactor t_pindex	blob \| commitdiff \| raw \| diff to current
2019-04-10	Mark Abraham	Start making IMD and swap model IMDModule	blob \| commitdiff \| raw \| diff to current
2019-04-10	Mark Abraham	Make ImdSession into a Pimpl-ed class with factory...	blob \| commitdiff \| raw \| diff to current
2019-04-02	Paul Bauer	Refactor gmx_group_t to SimulationAtomGroups	blob \| commitdiff \| raw \| diff to current
2019-03-27	Prashanth Kanduri	Moving put_atoms_in_box_omp() to pbc.h	blob \| commitdiff \| raw \| diff to current
2019-03-13	Paul Bauer	Refactor t_param to InteractionType	blob \| commitdiff \| raw \| diff to current
2019-03-08	Paul Bauer	Refactor preprocessing atom types.	blob \| commitdiff \| raw \| diff to current
2019-03-08	Berk Hess	Clean up calc_verlet_buffer_size()	blob \| commitdiff \| raw \| diff to current
2019-03-02	Mark Abraham	Merge branch release-2019	blob \| commitdiff \| raw \| diff to current
2019-02-27	Paul Bauer	Refactor t_params to InteractionTypeParameters	blob \| commitdiff \| raw \| diff to current
2019-02-21	Paul Bauer	Refactor t_molinfo to MoleculeInformation class	blob \| commitdiff \| raw \| diff to current
2019-02-20	Paul Bauer	Merge branch 'release-2019' into master	blob \| commitdiff \| raw \| diff to current
2019-02-04	Roland Schulz	Rename all source files from - to _ for consistency.	blob \| commitdiff \| raw \| diff to current
2019-02-04	Roland Schulz	Replace compat::make_unique with std::make_unique	blob \| commitdiff \| raw \| diff to current
2019-01-30	Mark Abraham	Merge remote branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2019-01-26	Roland Schulz	Fix clang warning	blob \| commitdiff \| raw \| diff to current
2019-01-23	Roland Schulz	Merge release-2019 into master	blob \| commitdiff \| raw \| diff to current
2019-01-23	Roland Schulz	Merge release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2019-01-23	Roland Schulz	Turn SystemAtomIterator into proper iterator	blob \| commitdiff \| raw \| diff to current
2019-01-23	Paul Bauer	Move QMMM charge setting to grompp	blob \| commitdiff \| raw \| diff to current
2019-01-18	Paul Bauer	Change one gmx_mtop_t atom loop to C++	blob \| commitdiff \| raw \| diff to current
2019-01-13	Mark Abraham	Improve use of gmxpreprocess headers	blob \| commitdiff \| raw \| diff to current
2019-01-02	Mark Abraham	Merge branch release-2019	blob \| commitdiff \| raw \| diff to current
2018-12-31	Paul Bauer	Merge branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2018-12-18	Szilárd Páll	Merge release-2019 branch into master	blob \| commitdiff \| raw \| diff to current
2018-12-17	Paul Bauer	Merge branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2018-12-10	Paul Bauer	Use more const references in topology code	blob \| commitdiff \| raw \| diff to current
2018-11-21	Paul Bauer	Merge branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2018-10-26	Mark Abraham	Merge branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2018-10-09	Viacheslav Bolnykh	Implemented changes to preprocessor to work with MiMiC...	blob \| commitdiff \| raw \| diff to current
2018-10-08	Mark Abraham	Implement PaddedVector	blob \| commitdiff \| raw \| diff to current
2018-10-04	Berk Hess	Add note to avoid constraints=all-bonds	blob \| commitdiff \| raw \| diff to current
2018-10-01	Mark Abraham	Fix gcc-8 warnings about strings	blob \| commitdiff \| raw \| diff to current
2018-09-23	Mark Abraham	Leak less from gromppp with cmap	blob \| commitdiff \| raw \| diff to current
2018-09-20	Paul Bauer	Always use mtop constructor	blob \| commitdiff \| raw \| diff to current
2018-09-19	Berk Hess	Convert gmx_cmap_t to C++	blob \| commitdiff \| raw \| diff to current
2018-09-19	Berk Hess	Convert gmx_ffparams_t to C++	blob \| commitdiff \| raw \| diff to current
2018-09-17	Berk Hess	Change pointers to InteractionList to references	blob \| commitdiff \| raw \| diff to current
2018-09-14	Berk Hess	Change gmx_moltype_t.ilist to InteractionLists	blob \| commitdiff \| raw \| diff to current
2018-09-13	Berk Hess	Add C++ version of t_ilist	blob \| commitdiff \| raw \| diff to current
2018-09-10	Roland Schulz	Replace rounding using int(x+0.5) with roundToInt	blob \| commitdiff \| raw \| diff to current
2018-09-09	Paul Bauer	Remove macro for group type in topology	blob \| commitdiff \| raw \| diff to current
2018-09-07	Mark Abraham	Fix grompp memory leaks	blob \| commitdiff \| raw \| diff to current
2018-08-29	Mark Abraham	Merge branch release-2018	blob \| commitdiff \| raw \| diff to current
2018-08-24	Berk Hess	Merge "Merge branch release-2018"	blob \| commitdiff \| raw \| diff to current
2018-08-24	Mark Abraham	Merge branch release-2018	blob \| commitdiff \| raw \| diff to current
2018-08-18	Berk Hess	Add check for pull group PBC to grompp	blob \| commitdiff \| raw \| diff to current
2018-08-18	Roland Schulz	readability-implicit-bool-conversion 1/2	blob \| commitdiff \| raw \| diff to current
2018-08-18	Roland Schulz	clang-tidy modernize	blob \| commitdiff \| raw \| diff to current
2018-08-08	Roland Schulz	Fix part of old-style casting	blob \| commitdiff \| raw \| diff to current
2018-08-08	Roland Schulz	Remove gmx custom fixed int (e.g. gmx_int64_t) types	blob \| commitdiff \| raw \| diff to current
2018-07-17	Joe Jordan	change gmx_bool to bool in gmxpreprocess	blob \| commitdiff \| raw \| diff to current
2018-07-04	Roland Schulz	Merge release-2018 into master	blob \| commitdiff \| raw \| diff to current
2018-07-01	Roland Schulz	clang-tidy: readability-non-const-parameter (2/2)	blob \| commitdiff \| raw \| diff to current
2018-06-29	Roland Schulz	clang-tidy: misc-suspicious-missing-comma	blob \| commitdiff \| raw \| diff to current
2018-06-29	Roland Schulz	clang-tidy: add modernize nullptr & emplace	blob \| commitdiff \| raw \| diff to current
2018-06-06	Berk Hess	Clean up make_at2con	blob \| commitdiff \| raw \| diff to current
2018-06-05	Mark Abraham	Separate flexible constraint counting	blob \| commitdiff \| raw \| diff to current
2018-05-24	Berk Hess	Fix grompp bug with blocks of same molecules	blob \| commitdiff \| raw \| diff to current
2018-05-03	Mark Abraham	Merge branch release-2018	blob \| commitdiff \| raw \| diff to current
2018-04-16	Berk Hess	Move natoms_mol out of gmx_molblock_t	blob \| commitdiff \| raw \| diff to current
2018-04-13	Mark Abraham	Merge branch release-2018	blob \| commitdiff \| raw \| diff to current
2018-04-13	Mark Abraham	Clean up constraints code	blob \| commitdiff \| raw \| diff to current
2018-04-09	Berk Hess	Convert gmx_molblock_t to C++	blob \| commitdiff \| raw \| diff to current
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