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SUNDIALS v5.0.0-dev.1

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Summary

Our latest release, v5.0.0-dev.1, is a beta release of the next major SUNDIALS version and offers a preview of what is to come in SUNDIALS. The release includes new Fortran 2003 interface modules that provide Fortran users access to most of the SUNDIALS C API including the CVODE, ARKode, IDA, and KINSOL packages. The release also includes new linear solver interface functions, ARKLsLinSysFn and CVLsLinSysFn, which can be used as alternative methods for evaluating matrices for the linear systems M - gamma J and I - gamma J respectively, a new N_Vector implementation, NVECTOR_MPIPLUSX, which supports the MPI+X paradigm where X is a type of on-node parallelism such as CUDA, and several other improvements and bug fixes. We do not foresee any major API changes occurring between this release and v5.0.0, but various minor improvements are planned.

List of Changes

Several new functions were added to aid in creating custom NVECTOR,
SUNMATRIX, SUNLINEARSOLVER, and SUNNONLINEARSOLVER objects. The constructors
N_VNewEmpty(), SUNMatNewEmpty(), SUNLinSolNewEmpty(), and SUNNonlinSolNewEmpty()
allocate ``empty'' generic NVECTOR, SUNMATRIX, SUNLINEARSOLVER, and
SUNNONLINEARSOLVER objects respectively with the object's content pointer and
the function pointers in the operations structure initialized to NULL. When used
in the constructor for custom objects these functions will ease the introduction
of any new optional operations to the NVECTOR, SUNMATRIX, SUNLINEARSOLVER, or
SUNNONLINEARSOLVER APIs by ensuring only required operations need to be set.
Additionally, the functions N_VCopyOps(w, v) and SUNMatCopyOps(A, B) have been
added to copy the operation function pointers between vector and matrix objects
respectively. When used in clone routines for custom vector and matrix objects
these functions also will ease the introduction of any new optional operations
to the NVECTOR or SUNMATRIX APIs by ensuring all operations are copied when
cloning objects.

New linear solver interface functions ARKLsLinSysFn and CVLsLinSysFn were added
as alternative methods for evaluating the linear systems M - gamma J and
I - gamma J respectively.

Fixed a bug in the build system that prevented the PThreads NVECTOR module from
being built.

Fixed a bug in ARKStep where the mass matrix linear solver setup function was
not called in the Matrix-free case.

Fixed a minor bug in ARKStep where an incorrect flag is reported when an
error occurs in the mass matrix setup or Jacobian-vector product setup
functions.

Fixed a memory leak in the NVECTOR_PETSC clone function.

Fixed a memeory leaks in FARKODE, FCVODE, and FIDA when not using the default
nonlinear solver.

Fixed a bug in IDAQuadReInitB where an incorrect memory structure was passed to
IDAQuadReInit.

Added two new embedded ARK methods of orders 4 and 5 to ARKode (from
Kennedy & Carpenter, Appl. Numer. Math., 136:183--205, 2019).

The ManyVector NVECTOR module has been split into two versions: one
that requires MPI (MPIManyVector) and another that does not use
MPI at all (ManyVector). The associated example problems have
been similarly updated to reflect this new structure.

An additional NVECTOR implementation, NVECTOR_MPIPLUSX, was created to support
the MPI+X paradigm where X is a type of on-node parallelism (e.g. OpenMP, CUDA).
The implementation is accompanied by additions to user documentation and SUNDIALS
examples.

The *_MPICuda and *_MPIRaja functions were removed from the NVECTOR_CUDA and
NVECTOR_RAJA implementations respectively. Accordingly, the nvector_mpicuda.h,
nvector_mpiraja.h, libsundials_nvecmpicuda.lib, and libsundials_nvecmpicudaraja.lib
files have been removed. Users should use the NVECTOR_MPIPLUSX module coupled with
the NVECTOR_CUDA or NVECTOR_RAJA to replace the functionality. The necessary changes
are minimal and should require few code modifications.

New Fortran 2003 interfaces to ARKODE, IDA, KINSOL, all generic SUNDIALS types
(i.e. NVECTOR, SUNMATRIX, SUNLINEARSOLVER, SUNNONLINEARSOLVER), and the
NVECTOR_PARALLEL were added. These new interfaces were generated with SWIG-Fortran
and provide a user an idiomatic Fortran 2003 interface to most of the SUNDIALS C API.
The CVODE interface, and all module implementations with existing Fortran 2003 interfaces
were updated accordingly. See the section "Using for Fortran Applications" in
the appropriate user guide for more details on how to use the interfaces.

Removed extraneous calls to N_VMin() for simulations where
the scalar valued absolute tolerance, or all entries of the
vector-valued absolute tolerance array, are strictly positive. In
this scenario, CVODE(S), IDA(S) and ARKode will remove at least one
global reduction per time step.