Pre-release v1.2.0b1

Proposal for v1.2.0

View it on PyPI

Changed

• Reworked the core calculation logic to significantly improve performance by parallelizing residue processing.
• The calculator class now iterates over residues using a ProcessPoolExecutor, taking advantage of multi-core hardware.
• Added a new indent_size parameter to control JSON output indentation.
  Defaults to 0 to preserve backward compatibility.
• Project Metadata and Manifest simplified and up-to-date.

Fixed

• Fixed an issue where the bandwidth parameter was ignored due to a hardcoded value (0.13).

Added

• Added support for Python 3.14.
• Minor typo and spelling corrections throughout the codebase.
• Authors and citation files

v1.1.0

Added Features:

• Improving unit tests
• constava test command that runs tests

v1.0.0

The original version of the constava package used in the preprint:

Gavalda-Garcia,J., Bickel,D., Roca-Martinez,J., Raimondi,D., Orlando,G. and Vranken,W. (2023) Data-driven probabilistic definition of the low energy conformational states of protein residues. bioRxiv, 10.1101/2023.07.24.550386.