v0.1.4

What's Changed

• Fix OpenMP build failure on macOS by @JMorado in #2
• Add full HORTON partitioning options support by @JMorado in #3
• Add utility script for fixing molden files with incorrect orbital normalisation by @JMorado in #5
• Add support for configurable HORTON partitioning options by @JMorado in #7

Full Changelog: v0.1.3...v0.1.4

v0.1.3

Full Changelog: v0.1.2...v0.1.3

v0.1.2

This version introduces the following changes:

• For schemes that use a molecular grid (rather than atomic grids), such as Hirshfeld, Hirshfeld-I, and Becke, density properties are now computed only once, since the molecular grid is shared across all atoms. This makes these schemes up to $N_{atoms}$ faster than before.
• Added an option (available in both the API and CLI) that allows users to choose the desired grid granularity:
  coarse, medium, fine, veryfine, ultrafine, insane.
• Miscellaneous improvements and optimisations.

v0.1.1

Relative to the functionality of v0.1.0, this version introduces the following changes:

• A C++ implementation for calculating the Becke-Roussel displacement.
• Clear separation between closed- and open-shell molecules, leading to performance improvements.
• Option to write .h5 output files.

Calculations are now significantly faster (ca. 50% for tested water and benzene molecules).