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2021-08-26	Joe Jordan	Add several more listed forces interaction types to...	commit \| commitdiff \| tree
2021-08-18	Mark Abraham	Introduce ObservablesReducer	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
2021-08-10	Mark Abraham	Improve testutils infrastructure	commit \| commitdiff \| tree
2021-06-28	Joe Jordan	Add nblib virials function with test	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
2021-06-10	Pascal Merz	Allow elements to schedule pre-step and post-step functions	commit \| commitdiff \| tree
2021-06-09	Paul Bauer	Add .clang-tidy file for nbnxn tests	commit \| commitdiff \| tree
2021-06-07	ejjordan	Rename some paramters in nblib listed forces	commit \| commitdiff \| tree
2021-06-04	Mark Abraham	Convert atomInfo to int64_t	commit \| commitdiff \| tree
2021-06-03	Artem Zhmurov	Make constraints and SETTLE tests backend-agnostic	commit \| commitdiff \| tree
2021-05-28	Mark Abraham	Compute global bonded interaction count from system...	commit \| commitdiff \| tree
2021-05-26	ejjordan	Remove foreign energy groups from gmx_enerdata_t	commit \| commitdiff \| tree
2021-05-26	Pascal Merz	Introduce domain decomposition notifications	commit \| commitdiff \| tree
2021-05-24	M. Eric Irrgang	Let installed library options default to BUILD_SHARED_LIBS.	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
2021-05-05	Berk Hess	Convert t_oriresdata to C++	commit \| commitdiff \| tree
2021-05-05	Andrey Alekseenko	Make common GPU Force Reduction code backend-agnostic	commit \| commitdiff \| tree
2021-05-05	Mark Abraham	Break up dd_init_bondeds	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
2021-05-04	ejjordan	Remove mdatoms from do_walls	commit \| commitdiff \| tree
2021-05-04	ejjordan	Use enum : bool in commandline test	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 simd	commit \| commitdiff \| tree
2021-04-26	ejjordan	Apply clang-tidy11 to random	commit \| commitdiff \| tree
2021-04-26	Paul Bauer	Fix MSVC build	commit \| commitdiff \| tree
2021-04-21	ejjordan	Use index instead of pointer in t_mde_delta_h_coll	commit \| commitdiff \| tree
2021-04-20	Joe Jordan	Use enum class for gmx_omp_nthreads	commit \| commitdiff \| tree
2021-04-19	Artem Zhmurov	Make .rtp/.tdb bond types into enum class	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	Pascal Merz	Remove explicit dependency of EnergyData on thermostat...	commit \| commitdiff \| tree
2021-04-12	Joe Jordan	Replace defines with constexpr in ishift	commit \| commitdiff \| tree
2021-03-31	Joe Jordan	ArrayRefs and const refs in global_stat	commit \| commitdiff \| tree
2021-03-31	Joe Jordan	Use more ArrayRefs in signatures of update impl class	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	Constructor for t_tabledata	commit \| commitdiff \| tree
2021-03-24	Paul Bauer	Inline wallcycle counting functions	commit \| commitdiff \| tree
2021-03-24	ejjordan	Remove unneeded members from nb_kernel_data_t	commit \| commitdiff \| tree
2021-03-24	Paul Bauer	Use TextWriter in msd tests	commit \| commitdiff \| tree
2021-03-22	Kevin Boyd	Clean up leaks in t_inputrec	commit \| commitdiff \| tree
2021-03-19	Paul Bauer	Bulk change to const ref for mtop	commit \| commitdiff \| tree
2021-03-19	Joe Jordan	Use more arrayref in listed forces sigatures	commit \| commitdiff \| tree
2021-03-19	ejjordan	Use const refs in atoms2md signature	commit \| commitdiff \| tree
2021-03-12	Paul Bauer	Modernize PME GPU timing enums	commit \| commitdiff \| tree
2021-03-10	Paul Bauer	Make AWH parameters proper C++	commit \| commitdiff \| tree
2021-03-08	Andrey Alekseenko	Use map to speed up PreprocessingAtomTypes::atomTypeFromName	commit \| commitdiff \| tree
2021-03-08	ejjordan	Remove includes from math/utilities that are not needed...	commit \| commitdiff \| tree
2021-03-05	Paul Bauer	Remove physical constant enums	commit \| commitdiff \| tree
2021-02-23	Joe Jordan	Use verbose names in init_forcerec	commit \| commitdiff \| tree
2021-02-23	Artem Zhmurov	Use getAtomRanges(...) function in NBNXM more	commit \| commitdiff \| tree
2021-02-22	Joe Jordan	Hold unique_ptr to gmx_ewald_tab_t in forcerec	commit \| commitdiff \| tree
2021-02-22	Artem Zhmurov	Unify NB atoms and staging data structures in OpenCL...	commit \| commitdiff \| tree
2021-02-22	Andrey Alekseenko	Rename our SYCL aliases floatN to FloatN	commit \| commitdiff \| tree
2021-02-19	Berk Hess	Clean up DD reverse topology options	commit \| commitdiff \| tree
2021-02-19	Joe Jordan	Use const refs in init_nb_verlet	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
2021-02-12	Sebastian Kehl	Fix leaked memory created in make_ljpme_c6grid.	commit \| commitdiff \| tree
2021-02-04	Mark Abraham	Define M_PI when it is not defined	commit \| commitdiff \| tree
2021-02-01	Mark Abraham	Remove x86 MIC support	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
2020-12-15	Mark Abraham	Update deprecation statuses	commit \| commitdiff \| tree
2020-11-17	Artem Zhmurov	Use lambdas to get the list of PBC names from the map...	commit \| commitdiff \| tree
2020-11-10	Paul Bauer	Disable failing NB-LIB listed forces tests	commit \| commitdiff \| tree
2020-11-10	kanduri	NBLIB: Fix build warning from uninitialized array	commit \| commitdiff \| tree
2020-11-04	Mark Abraham	Remove logging from hardware detection	commit \| commitdiff \| tree
2020-11-04	Joe Jordan	NBLIB listed forces API update	commit \| commitdiff \| tree
2020-11-04	M. Eric Irrgang	Establish `api/` as the home for installed headers.	commit \| commitdiff \| tree
2020-10-21	Paul Bauer	Only build nblib tests when requested	commit \| commitdiff \| tree
2020-10-13	Paul Bauer	Do not validate build for external source management	commit \| commitdiff \| tree
2020-10-06	Paul Bauer	GROMACS version 2020.4	commit \| commitdiff \| tree
2020-10-01	Andrey Alekseenko	Remove ensureReferenceCount from OpenCL's GpuEventSynchronizer	commit \| commitdiff \| tree
2020-10-01	Christian Blau	Fix the FEP lambda interpolation	commit \| commitdiff \| tree
2020-10-01	Pascal Merz	Update modular simulator docs	commit \| commitdiff \| tree
2020-09-30	Paul Bauer	Update CI on 2020 branch	commit \| commitdiff \| tree
2020-09-28	Joe Jordan	Add nblib backend: Part 1 of 2	commit \| commitdiff \| tree
2020-09-28	Joe Jordan	Add initial nblib public API	commit \| commitdiff \| tree
2020-09-22	Paul Bauer	Make Oneapi use CCache again	commit \| commitdiff \| tree
2020-09-10	Christian Blau	Simplify and fix how lambda values are set	commit \| commitdiff \| tree
2020-09-10	Artem Zhmurov	Use common device context header for OpenCL	commit \| commitdiff \| tree
2020-09-10	Artem Zhmurov	Unify more functions in CUDA and OpenCL implementations...	commit \| commitdiff \| tree
2020-09-08	Paul Bauer	Move densityfitting to its own directory	commit \| commitdiff \| tree
2020-09-07	Artem Zhmurov	Remove in-body comment from init_forcerec(...) function	commit \| commitdiff \| tree
2020-08-25	Magnus Lundborg	Avoid log(0) if probability is too low	commit \| commitdiff \| tree
2020-08-24	Artem Zhmurov	Move GPU devices management into hardware subfolder	commit \| commitdiff \| tree
2020-08-21	M. Eric Irrgang	Remove conditional for CMake < 3.12.	commit \| commitdiff \| tree
2020-08-10	Christian Blau	Move density fitting checkpointing into state	commit \| commitdiff \| tree
2020-08-03	M. Eric Irrgang	Prevent failed commandline_operation from publishing...	commit \| commitdiff \| tree
2020-08-03	M. Eric Irrgang	Minor additions to gmxapi install.rst	commit \| commitdiff \| tree
2020-08-03	M. Eric Irrgang	Use importlib_resources in Python 3.6 images.	commit \| commitdiff \| tree
2020-07-03	Joe Jordan	Use vector in atoms2md instead of pointer	commit \| commitdiff \| tree
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