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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
2020-07-02	Christian Blau	Coordinate transformation on single RVecs	commit \| commitdiff \| tree
2020-07-01	M. Eric Irrgang	Clean up simulatorbuilder.h	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Implement SimulatorBuilder.add() for BoxDeformationHandle.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Use TopologyData.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Use IonSwapping parameter.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Use CenterOfMassPulling	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Use ReplicaExchange member instead of build() argument.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Use SimulatorModules parameter.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Use InteractiveMD SimulatorBuilder parameter.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Use LegacyInput.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Use ConstraintsParam.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Move Profiling parameter out of simulatorbuilder.build()	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Use SimulatorEnv	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Implement remaining SimulatorBuilder.add() methods.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Interface for remaining SimulatorBuilder.add() methods.	commit \| commitdiff \| tree
2020-06-26	ejjordan	Completely encapsulate membed logic in MembedHolder	commit \| commitdiff \| tree
2020-06-26	Artem Zhmurov	Make holder for simulation configuration	commit \| commitdiff \| tree
2020-06-26	Prashanth Kanduri	Use SimulatorStateData.	commit \| commitdiff \| tree
2020-06-26	ejjordan	Add MembedHolder for SimulatorBuilder.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	SimulatorBuilder.add() for StopHandlerBuilder.	commit \| commitdiff \| tree
2020-06-26	M. Eric Irrgang	Implement SimulatorBuilder.build()	commit \| commitdiff \| tree
2020-06-23	Joe Jordan	Remove some headers from install targets	commit \| commitdiff \| tree
2020-06-08	Artem Zhmurov	Unify VdW and Electrostatic kernel enumerations in...	commit \| commitdiff \| tree
2020-04-28	ejjordan	Address review comments	commit \| commitdiff \| tree
2020-04-28	ejjordan	Simplify calc_listed signature	commit \| commitdiff \| tree
2020-03-05	Artem Zhmurov	Finalize renaming of bEnerVir to computeEnergyAndVirial	commit \| commitdiff \| tree
2020-03-05	Mark Abraham	Simplify PME step workload management	commit \| commitdiff \| tree
2020-02-23	ejjordan	Use more forward declarations to removed header dependencies	commit \| commitdiff \| tree
2020-02-12	Christian Blau	Introduce readXvgData to read xvg data into std::vector	commit \| commitdiff \| tree
2019-12-19	ejjordan	Change some domdec data members to RVec or IVec	commit \| commitdiff \| tree
2019-11-15	ejjordan	Fuse two adjacent neighbor search branches in do_force	commit \| commitdiff \| tree
2019-11-08	ejjordan	Fix 2 broken NOLINT's from clang-format change	commit \| commitdiff \| tree
2019-09-19	ejjordan	Remove or update comments containing 'group scheme'	commit \| commitdiff \| tree
2019-09-19	Kevin Boyd	Remove note about cutoff-scheme from mdrun docs	commit \| commitdiff \| tree
2019-08-16	Mark Abraham	Move keyvaluetreewriter code	commit \| commitdiff \| tree
2019-07-24	Mark Abraham	Remove tests of make_unique	commit \| commitdiff \| tree
2019-07-24	M. Eric Irrgang	Clarify use of Python venv in gmxapi docker images.	commit \| commitdiff \| tree
2019-07-23	M. Eric Irrgang	Improve docs for gmxapi Python environment preparation.	commit \| commitdiff \| tree
2019-06-24	M. Eric Irrgang	Add a docker layer with a jupyter notebook server.	commit \| commitdiff \| tree
2019-01-18	Kevin Boyd	Move non-analysis tools from gmxana to gmxpreprocess	commit \| commitdiff \| tree
2019-01-14	Mark Abraham	Improve portability of PME on GPU code	commit \| commitdiff \| tree
2019-01-14	David van der Spoel	MSD tests for the -mol option.	commit \| commitdiff \| tree
2018-11-29	Viacheslav Bolnykh	Added reference-manual entry for MiMiC	commit \| commitdiff \| tree
2018-11-20	M. Eric Irrgang	Bump gmxapi version number for 2020 development cycle.	commit \| commitdiff \| tree
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