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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
2021-03-26	Joe Jordan	Use ArrayRefs instead of mdatoms in gmx_nb_free_energy_kerne...	commit \| commitdiff \| tree
2021-03-25	Joe Jordan	Use more vectors for EnergyOutput private members	commit \| commitdiff \| tree
2021-03-25	Joe Jordan	Constructor for t_tabledata	commit \| commitdiff \| tree
2021-03-25	ejjordan	ArrayRef and const ref in gmx_nb_free_energy_kernel	commit \| commitdiff \| tree
2021-03-25	Joe Jordan	Use ArrayRef in special forces	commit \| commitdiff \| tree
2021-03-25	ejjordan	Fix some doxygen errors	commit \| commitdiff \| tree
2021-03-25	Joe Jordan	Use ArrayRef in signatures of constraints and some...	commit \| commitdiff \| tree
2021-03-24	ejjordan	Remove nb_kernel_data_t	commit \| commitdiff \| tree
2021-03-24	ejjordan	Remove unneeded members from nb_kernel_data_t	commit \| commitdiff \| tree
2021-03-23	ejjordan	Forward declare ArrayRef more and inlcude basedefinitions...	commit \| commitdiff \| tree
2021-03-23	Joe Jordan	Modernize t_nrnb	commit \| commitdiff \| tree
2021-03-23	Joe Jordan	Use ArrayRef in calc_mu	commit \| commitdiff \| tree
2021-03-23	ejjordan	More const ref in shellfc	commit \| commitdiff \| tree
2021-03-22	ejjordan	Use ArrayRef in do_ewald	commit \| commitdiff \| tree
2021-03-19	Joe Jordan	Use more arrayref in listed forces sigatures	commit \| commitdiff \| tree
2021-03-19	Joe Jordan	Use ArrayRef in ewald_LRcorrection	commit \| commitdiff \| tree
2021-03-19	Joe Jordan	Make non bonded energy terms enum class	commit \| commitdiff \| tree
2021-03-19	ejjordan	Use ArrayRef in gmx_pme_send_parameters	commit \| commitdiff \| tree
2021-03-19	ejjordan	Use const refs in atoms2md signature	commit \| commitdiff \| tree
2021-03-17	ejjordan	Use ArrayRef<const real> in gmx_pme_do	commit \| commitdiff \| tree
2021-03-16	Joe Jordan	Use RVec and std::array in gmx_domdec_comm_t	commit \| commitdiff \| tree
2021-03-16	Joe Jordan	Remove conditional assignemnt of cell sizes from domdec...	commit \| commitdiff \| tree
2021-03-10	Joe Jordan	Remove param fillLocal, which was always false, from...	commit \| commitdiff \| tree
2021-03-09	ejjordan	Move radian-angle conversions to math/utility	commit \| commitdiff \| tree
2021-03-09	Joe Jordan	Use constexpr for physical constants and move them...	commit \| commitdiff \| tree
2021-03-08	ejjordan	Remove includes from math/utilities that are not needed...	commit \| commitdiff \| tree
2021-03-01	Joe Jordan	Use const ref for mtop and inputrec in EnergyOutput...	commit \| commitdiff \| tree
2021-02-28	Joe Jordan	Use more const ref in domdec API	commit \| commitdiff \| tree
2021-02-26	Joe Jordan	Only use const ref for mtop and inputrec in domdec	commit \| commitdiff \| tree
2021-02-23	Joe Jordan	Use verbose names in init_forcerec	commit \| commitdiff \| tree
2021-02-22	Joe Jordan	Hold unique_ptr to gmx_ewald_tab_t in forcerec	commit \| commitdiff \| tree
2021-02-22	Joe Jordan	Hold unique_ptr for interaction_const in forcerec	commit \| commitdiff \| tree
2021-02-22	ejjordan	remove InteractionLocality from PairListSet constructor	commit \| commitdiff \| tree
2021-02-20	Joe Jordan	Remove unsed structs from nblist and use vector in...	commit \| commitdiff \| tree
2021-02-19	Joe Jordan	Revome unused code from nsgrid	commit \| commitdiff \| tree
2021-02-19	Joe Jordan	Use const refs in init_nb_verlet	commit \| commitdiff \| tree
2021-02-19	ejjordan	Pass restraint data structures to bonded functions	commit \| commitdiff \| tree
2021-02-19	Joe Jordan	Rename and add doxygen to reaction field params in...	commit \| commitdiff \| tree
2021-02-18	Joe Jordan	Use unique_ptr for forcerec in runner	commit \| commitdiff \| tree
2021-02-18	ejjordan	Fix includes and forward declarations of domdec in...	commit \| commitdiff \| tree
2021-02-18	ejjordan	Use array in gmx_domdec_zones_t	commit \| commitdiff \| tree
2021-02-17	ejjordan	Remove dead function declarations from forcerec	commit \| commitdiff \| tree
2021-02-17	ejjordan	More const in edsam functions	commit \| commitdiff \| tree
2021-02-17	ejjordan	Use const ref to mtop in init_forcerec	commit \| commitdiff \| tree
2021-02-16	Joe Jordan	Use const ref to inputrec in do_force	commit \| commitdiff \| tree
2021-02-11	Joe Jordan	Use unique_ptr for tables	commit \| commitdiff \| tree
2021-02-05	Joe Jordan	Use raw strings instead of format in docker build script	commit \| commitdiff \| tree
2021-01-26	ejjordan	Add necessary dependence of sample test on check-nblib	commit \| commitdiff \| tree
2021-01-25	Joe Jordan	Check availability of compile flags at cmake time	commit \| commitdiff \| tree
2021-01-25	ejjordan	Rename DefaultAngle to HarmonicAngleType in nblib listed...	commit \| commitdiff \| tree
2020-11-17	Joe Jordan	Remove some extraneous compiler flags from nblib	commit \| commitdiff \| tree
2020-11-09	Joe Jordan	Add backend for nblib listed forces API	commit \| commitdiff \| tree
2020-11-04	Joe Jordan	NBLIB listed forces API update	commit \| commitdiff \| tree
2020-11-02	ejjordan	Update to nblib non-bonded backend	commit \| commitdiff \| tree
2020-10-30	Joe Jordan	Introduce nblib versioning	commit \| commitdiff \| tree
2020-10-13	Joe Jordan	Fix segfault in pull reading	commit \| commitdiff \| tree
2020-10-02	Joe Jordan	Add tests for setStringEntry	commit \| commitdiff \| tree
2020-09-30	Joe Jordan	Add nblib sample script	commit \| commitdiff \| tree
2020-09-29	ejjordan	Fail gracefully when nblib cannot be built	commit \| commitdiff \| tree
2020-09-29	Joe Jordan	Add nblib backend: Part 2 of 2	commit \| commitdiff \| tree
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