MPPT v0.2.2#

Release date: 2026-09-28. Previous release: v0.2.1.

At a glance#

Website and documentation patch release. This release updates the homepage, scientific explanations and first-calculation guide. Scientific executables, Python package versions and calculation contracts are unchanged.

  • A responsive Mineral homepage with the manual’s navigation, scientific illustrations and a dedicated orbital-generation feature.

  • A slide-out Roadmap with four planned directions: diagram acceleration and integral-decomposition memory savings, L/S/J-based magnetic properties, MPPT-energy-guided determinant selection, and energy gradients.

  • A Ce³⁺ quick start from PySCF preparation to spin–orbit energy levels, with downloadable YAML and basis/ECP data, stage controls, inspection and resume.

  • Expanded MPPT theory guidance: model-space indices, particle/hole labels, second-order matrix assembly, partitionings and relativistic contributions.

  • Updated references, including the 2026 article, the Gatchina pseudopotential database and contact information.

Start at mppt-chem.org or follow the Ce³⁺ quick start.

Action required#

No installation, input or data migration is required. For the updated tutorial, download both ce.yaml and its companion basis/ECP file from the quick-start page into the same directory.

Component versions#

Component

Version

MPPT

v0.2.2

pyscf2mppt

0.6.0

Caspy

0.5.0

libgrpppy

0.1.2

Validation#

  • Strict Sphinx HTML build with warnings treated as errors.

  • Homepage checks at 320, 390, 768, 1024, 1280 and 1440 px, including keyboard navigation, Roadmap dismissal, reduced motion and no-JavaScript readability.

  • Local-link and theory-equation rendering checks; preservation of the original DIAGPT ASCII drawing.

  • Ce³⁺ tutorial validation: 12 model determinants and 24 spin–orbit states; staged and full runs agree, and resume reuses all three downstream stages.

Known limitations#

  • Roadmap entries are planned work, not capabilities introduced by this release.

  • The Ce³⁺ example is an instructional workflow, not a converged spectroscopy benchmark.

  • The diploma-thesis link remains a labelled placeholder.

  • External publishers and ResearchGate return 12 HTTP 403 access denials during automated link checking; these are recorded separately from local-link checks.