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

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

2021-11-03	Joe Jordan	Remove unused thole polarization rfac parameter	commit \| commitdiff \| tree
2021-10-27	Joe Jordan	Fix norm calculation in gmx_spatial	commit \| commitdiff \| tree
2021-10-27	Joe Jordan	Throw on failure in gmx_file_rename	commit \| commitdiff \| tree
2021-10-26	ejjordan	Document clang11 in developer docs	commit \| commitdiff \| tree
2021-10-26	Joe Jordan	Use correct c0 parameter in Me2PO4 in OPLSAA	commit \| commitdiff \| tree
2021-10-26	ejjordan	Add parser tests dependency to tests	commit \| commitdiff \| tree
2021-10-26	Joe Jordan	Add missing parameter to dihedral docs	commit \| commitdiff \| tree
2021-10-22	ejjordan	Improve doxygen in some nblib listed forces files	commit \| commitdiff \| tree
2021-10-22	ejjordan	Fix nblib pairlist update function	commit \| commitdiff \| tree
2021-10-21	Joe Jordan	Expand signatures for nblib listed forces calculator	commit \| commitdiff \| tree
2021-10-21	Joe Jordan	Add helper functions for setting up Nbnxm gpu object...	commit \| commitdiff \| tree
2021-10-08	Joe Jordan	Add nblib tpr reading	commit \| commitdiff \| tree
2021-10-07	Joe Jordan	Introduce nblib nonbonded force calculator impl class	commit \| commitdiff \| tree
2021-09-23	ejjordan	Make CpuPpLongRangeNonbondeds class	commit \| commitdiff \| tree
2021-09-23	ejjordan	Remove useless top level nblib force calculator	commit \| commitdiff \| tree
2021-09-22	ejjordan	Various minor nblib updates	commit \| commitdiff \| tree
2021-08-26	Joe Jordan	Add several more listed forces interaction types to...	commit \| commitdiff \| tree
2021-08-18	Joe Jordan	Simplify nblib listed forces type tests	commit \| commitdiff \| tree
2021-08-17	Joe Jordan	Add Urey-Bradley listed interaction to nblib	commit \| commitdiff \| tree
2021-08-16	Joe Jordan	Updates to nblib listed forces kernels	commit \| commitdiff \| tree
2021-08-16	Joe Jordan	Rework nblib kernel checks and setup code	commit \| commitdiff \| tree
2021-08-12	ejjordan	Nblib doc fixes	commit \| commitdiff \| tree
2021-06-28	Joe Jordan	Add nblib virials function with test	commit \| commitdiff \| tree
2021-06-24	ejjordan	Introduce AngleInteractionType	commit \| commitdiff \| tree
2021-06-16	Joe Jordan	Use unique_ptr<ListedForcesGpu> in forcerec	commit \| commitdiff \| tree
2021-06-11	Joe Jordan	Add createNbnxmCPU, usage, and test	commit \| commitdiff \| tree
2021-06-09	Joe Jordan	Move nbnxm setup responsibility to its own files and...	commit \| commitdiff \| tree
2021-06-09	Joe Jordan	Expose and test getVdwKernelType	commit \| commitdiff \| tree
2021-06-09	Joe Jordan	Extend nblib listed pbc holder and template kernels	commit \| commitdiff \| tree
2021-06-08	Joe Jordan	CoulombKernelType enum, lookup function, and tests	commit \| commitdiff \| tree
2021-06-07	ejjordan	Rename some paramters in nblib listed forces	commit \| commitdiff \| tree
2021-06-07	Joe Jordan	Miscellaneous updates from nblib	commit \| commitdiff \| tree
2021-06-06	Joe Jordan	Updates to nblib test infra and tests	commit \| commitdiff \| tree
2021-05-31	ejjordan	Increase const correctness in gmx_pme_send_parameters	commit \| commitdiff \| tree
2021-05-26	ejjordan	Remove foreign energy groups from gmx_enerdata_t	commit \| commitdiff \| tree
2021-05-26	Joe Jordan	Move t_forcetable and table enums to forcetable header	commit \| commitdiff \| tree
2021-05-25	Joe Jordan	Only Pass needed data to nonbonded param setup in forcerec	commit \| commitdiff \| tree
2021-05-24	Joe Jordan	Remove dead members from gmx_pme_t	commit \| commitdiff \| tree
2021-05-24	Joe Jordan	Remove forcerec from dispatchFreeEnergyKernel signature	commit \| commitdiff \| tree
2021-05-20	Joe Jordan	Localize variables in gmx_pme_do	commit \| commitdiff \| tree
2021-05-20	ejjordan	Remove inputrec from do_ewald	commit \| commitdiff \| tree
2021-05-20	Joe Jordan	Localize variables in ewald_LRcorrection	commit \| commitdiff \| tree
2021-05-19	ejjordan	Make TrotterSequence enum class	commit \| commitdiff \| tree
2021-05-19	Joe Jordan	Clean up some headers in mdlib	commit \| commitdiff \| tree
2021-05-19	ejjordan	Remove forcerec and inputrec from ewald_LRcorrection	commit \| commitdiff \| tree
2021-05-19	ejjordan	Remove forcerec from ewald_charge_correction	commit \| commitdiff \| tree
2021-05-18	Joe Jordan	Fix several doxygen errors	commit \| commitdiff \| tree
2021-05-10	Joe Jordan	Fix harmless bug in nonbonded FEP tests	commit \| commitdiff \| tree
2021-05-05	Joe Jordan	Apply clang-tidy11 to tools	commit \| commitdiff \| tree
2021-05-05	ejjordan	Remove dead functions from statistics module	commit \| commitdiff \| tree
2021-05-05	Joe Jordan	Pass ArrayRefs to dispatchNonbondedKernel	commit \| commitdiff \| tree
2021-05-05	Joe Jordan	Remove mdatoms from coupling code and use more ArrayRef	commit \| commitdiff \| tree
2021-05-04	ejjordan	Remove mdatoms from do_walls	commit \| commitdiff \| tree
2021-05-04	ejjordan	Remove mdatoms from vsite	commit \| commitdiff \| tree
2021-05-04	Joe Jordan	Apply clang-tidy11 to statistics	commit \| commitdiff \| tree
2021-05-04	ejjordan	Use enum : bool in commandline test	commit \| commitdiff \| tree
2021-05-04	ejjordan	Preven extension of DDBondedChecking	commit \| commitdiff \| tree
2021-05-03	ejjordan	Remove mdatoms from pairs in listed forces	commit \| commitdiff \| tree
2021-05-03	ejjordan	Remove mdatoms from expanded	commit \| commitdiff \| tree
2021-05-03	Joe Jordan	ArrayRef in pme	commit \| commitdiff \| tree
2021-04-27	ejjordan	Remove leftover function declaration from nbnxm atomdata	commit \| commitdiff \| tree
2021-04-27	Joe Jordan	Apply clang-tidy11 to mdrun	commit \| commitdiff \| tree
2021-04-27	Joe Jordan	Unify constructor of nbnxn_atomdata_t	commit \| commitdiff \| tree
2021-04-27	Joe Jordan	Constructor for t_mde_delta_h_coll	commit \| commitdiff \| tree
2021-04-27	ejjordan	Increase const correctness of t_mdatoms use in md.cpp	commit \| commitdiff \| tree
2021-04-26	Joe Jordan	Remove inputrec from initialize_lambdas signature	commit \| commitdiff \| tree
2021-04-26	ejjordan	Apply clang-tidy11 to correlationfunctions	commit \| commitdiff \| tree
2021-04-26	ejjordan	Apply clang-tidy11 to simd	commit \| commitdiff \| tree
2021-04-26	ejjordan	Apply clang-tidy11 to random	commit \| commitdiff \| tree
2021-04-26	ejjordan	Apply clang-tidy11 to commandline	commit \| commitdiff \| tree
2021-04-22	Joe Jordan	Vectors in history_t	commit \| commitdiff \| tree
2021-04-21	ejjordan	Finish removing t_mdatoms from update module	commit \| commitdiff \| tree
2021-04-21	Joe Jordan	Mostly remove t_mdatoms from update signatures	commit \| commitdiff \| tree
2021-04-21	Joe Jordan	clang-tidy-11 fixes for gmxpreprocess	commit \| commitdiff \| tree
2021-04-21	ejjordan	Use index instead of pointer in t_mde_delta_h_coll	commit \| commitdiff \| tree
2021-04-21	Joe Jordan	Rename some enum names in ModuleMultiThread	commit \| commitdiff \| tree
2021-04-20	Joe Jordan	clang-tidy-11 fixes for topology, gpu_utils, and selection	commit \| commitdiff \| tree
2021-04-20	Joe Jordan	Use enum class for gmx_omp_nthreads	commit \| commitdiff \| tree
2021-04-20	Joe Jordan	clang-tidy-11 fixes for utils	commit \| commitdiff \| tree
2021-04-20	ejjordan	clang-tidy-11 fixes mdrun tests	commit \| commitdiff \| tree
2021-04-20	ejjordan	clang-tidy-11 fixes for listed_forces	commit \| commitdiff \| tree
2021-04-20	ejjordan	Apply clang-tidy11 to gmxana files with no dependencies	commit \| commitdiff \| tree
2021-04-19	ejjordan	clang-tidy-11 fixes for options	commit \| commitdiff \| tree
2021-04-19	ejjordan	clang-tidy-11 fixes for hardware	commit \| commitdiff \| tree
2021-04-19	ejjordan	clang-tidy-11 fixes for analysisdata	commit \| commitdiff \| tree
2021-04-14	Joe Jordan	Pass forcerec arguments instead of forcerec to gmx_nb_free_e...	commit \| commitdiff \| tree
2021-04-13	Joe Jordan	Use array for term and foreign_term in gmx_enerdata_t	commit \| commitdiff \| tree
2021-04-12	Joe Jordan	Pass cFREEZE and cTC to update after DD partitioning	commit \| commitdiff \| tree
2021-04-12	Joe Jordan	Expose init_interaction_const and move to correct header...	commit \| commitdiff \| tree
2021-04-12	Joe Jordan	Replace defines with constexpr in ishift	commit \| commitdiff \| tree
2021-04-12	ejjordan	Constructor for gmx_ekindata_t	commit \| commitdiff \| tree
2021-04-12	Joe Jordan	Add a fourth coordinate to virial tests	commit \| commitdiff \| tree
2021-04-11	Joe Jordan	Pass ref_t to initialize_lambdas	commit \| commitdiff \| tree
2021-04-10	ejjordan	Minor forcerec cleanup	commit \| commitdiff \| tree
2021-04-02	ejjordan	Move domdec/partition into gmx namespace; minor cleanup	commit \| commitdiff \| tree
2021-03-31	Joe Jordan	ArrayRefs and const refs in global_stat	commit \| commitdiff \| tree
2021-03-31	ejjordan	Fix doxygen for updateMDLeapfrogGeneral	commit \| commitdiff \| tree
2021-03-31	Joe Jordan	Use more ArrayRefs in signatures of update impl class	commit \| commitdiff \| tree
2021-03-29	Joe Jordan	Add tests for calcvir	commit \| commitdiff \| tree
2021-03-29	Joe Jordan	Move nsgrid header/source from mdlib to domdec	commit \| commitdiff \| tree
next

Local GROMACS mirror with custom stuff

RSS Atom