GregDMeyer/dynamite: v0.4.0

Added

• Detailed example scripts (in examples/scripts)
• Operator.expectation(), convenience function to compute the expectation value of the operator with respect to a state
• dynamite.tools.MPI_COMM_WORLD() which returns PETSc's MPI communicator object
• Operator.precompute_diagonal flag allows user to tune whether the matrix diagonal should be precomputed and saved, for shell matrices
• State.entanglement_entropy member function (a more convenient way of using computations.entanglement_entropy, which also remains)
• tools.get_memory_usage which can measure memory usage on a total, per rank, or per node basis
• Multi-GPU parallelism via GPU-aware MPI

Removed

• --track_memory flag to benchmark.py---now memory usage is always reported by the benchmarking script
• tools.get_max_memory_usage and tools.get_cur_memory_usage in favor of a single function tools.get_memory_usage

Changed

• Operator.msc_size renamed to Operator.nterms, and now invokes a call to Operator.reduce_msc()
• shell matrix-vector multiplications are now considerably faster
• Improved automatic version check; no longer leaves .dynamite files in working directory
• GPU builds now automatically switch to CPU if a GPU is not found (and print a warning)
• Changed default bind mount location for Docker images to the container user's home directory, /home/dnm
• Renamed some values of which argument of eigsolve(): smallest→lowest and largest→highest
• Shift-invert ("target") eigsolving on GPU disabled, as PETSc does not support it well

Fixed

• Explicit subspace sometimes failed conservation check even when operator was actually conserved
• Build was broken with Cython 3
• Work around broken petsc4py and slepc4py builds with pip>=23.1 (see PETSc issue)
• Operator.__str__ and Operator.table() were formatted poorly for operators with complex coefficients
• various issues in dynamite.extras
• Performance was bad on Ampere (e.g. A100) GPUs unless a particular SLEPc flag was set. The flag is now automatically set.