v0.1.0rc1

0.1.0rc1 (2026-10-28)

Features

• Additional localization procedure (#46)
• Added format (#54)
• Added resolution space without SOE (#55)
• Added beta components to plot_ao_contributions (#58)
• Add mo_composition (#59)
• Add clusters grouping to mo_ao_contributions (#61)
• Simple chemcore core identification; (#57)
• Started UHF integration (#62)
• Orbital index mutable setup (#65)

Fixes

• Improved plateau visibility
• Expose AO contributions and update outdated tutorials (#71)
• Use mulliken as default pop_method for Pipek-Mezey (#72)
• IAO shape, Pipek-Mezey occupied pop_method and plot output names (#76)
• scf: Log the mean-field energy after the SCF (#86)

Documentation

• Refining mkdocs (#64)
• localization: Explain why the DMRG window is not a frontier window for localized orbitals (#75)
• Fix docstrings that no longer match the code (#79)
• plotting: Explain how to use the MI plots with an external mutual-information matrix (#81)
• Trim the README to an entry point and fix stale docs pages (#77)
• tutorials: Use a CAS(18,18) window in 03/04 and fix stale tutorial text (#78)
• Deploy the site, run the doc code blocks and add a developer guide (#88)
• uhf: Validate the entropies against PySCF FCI instead of pyblock2 (#93)
• site: Show the Apache licence on the docs site (#101)
• citing: Cite AEGISS and the work it builds on (#102)
• contributing: Document the Apache-2.0 licence header (#104)