Changelog¶

All notable changes to DefectPL are documented here. The format follows Keep a Changelog and the project adheres to Semantic Versioning.

[0.3.0] — 2026-06-16¶

defectpl pr plot — scatter plot of P-ratio / IPR vs energy or band index (--xaxis energy|band, --vbm, --cbm, --kpt options).
defectpl pr ksplot — Kohn–Sham level diagram with continuous P-ratio colour code.
plot_pr_vs_energy(), plot_pr_vs_band_index() in participation_ratio.py.
plot_ks_with_pr() in ks_analysis.py.
flatten_pr_result() helper for converting nested PR dict to flat rows.
defect_entry.json schema versioning (schema_version: "1.0"); reader warns on mismatch.
calc_delta_Q() in utils.py — PBC-safe ΔQ from two pymatgen Structure objects.
get_omega_from_pes() in utils.py — parabolic fit of PES data to extract ℏω in eV.
_require_phonopy() guard in phonon.py; all phonopy imports are now lazy.
pymatgen and phonopy declared as optional extras (vasp, phonon, all) in pyproject.toml.
All pymatgen imports in vasp.py made lazy; OutcarParser no longer inherits from Outcar.
docs/theory/ section with phonon, CCD, and P-ratio theory pages.
docs/tutorials/ section with four step-by-step tutorials.
docs/contributing.md — developer guide covering docs, PyPI, and conda-forge.
MkDocs Material theme replacing the old ReadTheDocs theme.
GitHub Actions: CI matrix (Ubuntu/Windows × Python 3.10/3.11/3.12), docs auto-deploy, and PyPI OIDC trusted-publishing workflow.
Full numpy-style docstrings for all public classes and functions.

calc_IPR() formula corrected from 1 / Σp² to Σp² / (Σp)² (true IPR); localization_ratio formula updated from natoms / iprs to natoms * iprs accordingly.
plotly declared as an explicit base dependency (was imported at module level but undeclared).
Python 3.12 deprecation warnings for \ escape sequences in docstrings resolved.
Wrong function name plot_ks_levels in docs/api/ks_analysis.md corrected to plot_spin_resolved_levels.
Duplicate HBAR_JS import in utils.py removed.
Phonon eigenvector shape documented as (nmodes, natoms, 3) throughout.
test_phonon.py::test_read_band_yaml shape assertions corrected to (6, 2, 3).

Participation ratio feature: ParticipationRatioCalculator, read_procar, PROCAR native parser.
defectpl pr CLI group: calc, batch, summary, top, make-entry, make-dsi.
defect_utils.py: make_defect_entry(), make_defect_structure_info().
ks_analysis.py: extract_ksplot_data(), plot_ks_levels().
defectpl ksplot CLI command.