This release includes new parallel processing of contacts and Cartesian distances. Processing of distances to detect contacts or to store shortest Cartesian distances between node groups were previously parallelized using Numba's `prange`. Now, the user has the option to use explicit parallelism that can speed up contact detection for large systems (with thousands of nodes).
2.1
This release upgrades Cython functions and methods to Numba JIT compiled methods. This avoids Cython code compilation issues experienced by some users and allows for more flexibility in code optimization, parallelism, and future developments using GPU acceleration.
2.0.0
Major overhaul of the package to integrate typing, linting, unit- and integration-testing. Upgraded build-system and installation method from setuptools to hatchling.
Introduced API changes to broaden the scope of package applications.
1.2
This release updates several functions for more efficient processing large systems, and fixes bugs and limitations present in the initial release. It also extends the CLI capabilities of the package and auxiliary functions that help users prepare their systems for subsequent analysis.