v0.17.2

What's Changed

🛠 Enhancements

• py_pkg_treemap() add heatmap mode to color by module stats such as coverage by @janosh in #317

🐛 Bug Fixes

• Upgrade uv_build>=0.8.10 to fix wheel permissions issue by @janosh in #320

🏷️ Type Hints

• Replace mypy with ty in pre-commit by @DanielYang59 in #314

Full Changelog: v0.17.1...v0.17.2

v0.17.1

What's Changed

🛠 Enhancements

• Bump matterviz by @janosh in #315

🐛 Bug Fixes

• Fix FileNotFoundError pyproject.toml in 0.17.0 by @janosh in #313

Full Changelog: v0.17.0...v0.17.1

v0.17.0

What's Changed

💥 Breaking Changes

• Add cell_size_fn: Callable[[ModuleStats], float] keyword to py_pkg_treemap by @janosh in #293
• Support disordered site rendering in structure_(2|3)d_plotly() by @janosh in #301
• Remove residual_vs_actual() by @janosh in #302
• chem_env_treemap by @janosh in #303
• Drop matplotlib dependency, refactor few remaining matplotlib functions to plotly by @janosh in #305
• MatterViz widgets by @janosh in #311

🎉 New Features

• Sunburst of coordination numbers and environments by @janosh in #295

🛠 Enhancements

• cluster_compositions add annotate_points keyword by @janosh in #291
• Add element color legend to plotly 2d and 3d structure visualizations by @janosh in #298
• Auto-render pymatgen/ASE objects when returned from notebook cells by @janosh in #299
• structure_(2|3)d_plotly add cell_boundary_tol: float | dict[str, float] by @janosh in #300

🐛 Bug Fixes

• Fix plotly validators by @bmaranville in #310

🧹 House-Keeping

• Rename structure_(2|3)d_plotly to structure_(2|3)d by @janosh in #304
• Update pytest-split durations by @janosh in #306

New Contributors

• @bmaranville made their first contribution in #310

Full Changelog: v0.16.0...v0.17.0

v0.16.0

What's Changed

• Add py-pkg-treemap() #290
• Add color_scale param to allow for linear, logarithmic, arcsinh scaling of property values in cluster_compositions #288
• refactor cluster_compositions to take DataFrame as 1st arg, not composition list #287
• Test example scripts with uv run in CI #286
• New cluster module with functions for embedding, projecting and scattering compositions #285
• spacegroup_sunburst and chem_sys_sunburst: add keywords max_slices and max_slices_mode: other | none #284
• Multi-trace plotly powerups #283
• brillouin_zone_3d now supports multiple structures/atoms in customizable grid layouts #282
• Add max_cells: int | None keyword to chem_sys_treemap #281
• structure_(2|3)d_plotly enable gradient-colored bonds #280
• Auto font color for high contrast of element symbols in ptable_heatmap_splits_plotly #279
• Update luminance calculation to use WCAG 2.0 standard coefficients #278
• Fix structure_2d_plotly rotation keyword not applying to unit cell #276
• spglib to moyo #275
• fix bond drawing in structure_3d_plotly with better image atom handling #274
• Use SI suffix number format in ptable colorbar tick labels #273
• fix error in docstring #271
• Remove matplotlib-based periodic table plotting functions #270
• Ward metallic glasses train/val/test splits #269
• Codecov #268
• Support per-split colorbars and colorscales in ptable_heatmap_splits_plotly() #267
• add enhance_parity_plot() powerup #266
• add treemap.py with new chem_sys_treemap plot function #265
• add chem_sys_sunburst() to pymatviz/sunburst.py to visualize chemical system distributions #264
• test metallic glass feature engineering and model evaluation f0c5174
• better colorbar tick formatting and spacing in density_scatter_plotly d1d51b4
• RDF plotting hide legend for single structure dc8a1a2
• fix confusion_matrix() mismatch of false-positive/negative counts and heatmap color ae5b629
• contrast_ratio() in pymatviz/utils/plotting.py to calculate color contrast according to WCAG 2.0 b7c30cf
• Add script to fetch and update papers citing pymatviz (#277) 6a2b831
• add examples/mlip_phonons.py 608a12f
• clean up examples/diatomics/calc_mlip_diatomic_curves.py and support multiple ML models d6fe3d9
• add examples/compare_elastic_constants.py testing MACE vs MP PBE 2861298
• Refactor ROC and PR curve no-skill line plotting 6d68cc1
• readme.md add links to source and example code for each plot function 65ccb7c
• add assets/scripts/key_enum_table.py to visualize Key enum attributes with Plotly 0598bb5
• delete unused enums Model + ElemColorMode ee296bc
• fix ptable_heatmap_splits_plotly() incorrectly handling hide_f_block keyword resulting in missing tiles for Rf 104 through Og 118 b9ccbf0
• force LabelEnums to have labels, gives .label type str causing less mypy headache a6825ff

Full Changelog: v0.15.1...v0.16.0

v0.15.1

What's Changed

🛠 Enhancements

• structure_(2|3)d_plotly now support ASE Atoms and sequences of them by @janosh in #262
• Remove hard-coded gridsize in density_hexbin by @jcwang587 in #263
• add molecular dynamics attributes to Key enum 4b55a40
• better Key.unit formatting: replace unicode sup/superscripts with <sup>/<sub>+ASCII eb12217

🧹 Linting

• bump ruff to 0.9 and auto-fix 6989ba5

📖 Documentation

• calculate MACE-MPA-0 diatomic curves 4dc5f1e

New Contributors

• @jcwang587 made their first contribution in #263

Full Changelog: v0.15.0...v0.15.1

v0.15.0

What's Changed

💥 Breaking Changes

• plotly ROC and precision-recall curves by @janosh in #253
• Delete pymatviz/classify/curves_matplotlib.py by @janosh in #254

🎉 New Features

• Add pymatviz.classify.confusion_matrix by @janosh in #252
• Add brillouin_zone_3d plot function by @janosh in #251
• Add ptable_scatter_plotly by @janosh in #258

🛠 Enhancements

• Add element color schemes alloys by @janosh in #255
• Support phonopy TotalDos and BandStructure in phonon_dos and phonon_bands plots by @janosh in #256
• Multi-line ptable_scatter_plotly by @janosh in #260

🐛 Bug Fixes

• Fix phonon_bands for band structures with different paths in k-space by @janosh in #250

Full Changelog: v0.14.0...v0.15.0

v0.14.0

What's Changed

💥 Breaking Changes

• [Breaking] Split utils into sub-modules, move typing from utils to top-level (pmv.typing) by @DanielYang59 in #248

🎉 New Features

• Add ptable_hists_plotly by @janosh in #243
• ptable_heatmap_splits_plotly by @janosh in #246

🛠 Enhancements

• Better ptable_hists_plotly defaults by @janosh in #244
• phonon_bands enable custom acoustic/optical bands by @janosh in #249

📖 Documentation

• Split make_assets scripts by plot functions by @DanielYang59 in #247

🤷‍♂️ Other Changes

• Enhance warning message for default return type change of ptable_heatmap by @DanielYang59 in #240

Full Changelog: v0.13.2...v0.14.0

v0.13.2

What's Changed

💥 Breaking Changes

• Fix ptable_heatmap_ratio following change of default count_elements fill_value to 0 by @DanielYang59 in #226

🧹 House-Keeping

• Split coordination.py module into plotly.py and helpers.py by @janosh in #239

🏥 Package Health

• Speedup import and add regression check for import time by @DanielYang59 in #238

Full Changelog: v0.13.1...v0.13.2

v0.13.1

Hot fix release for

ImportError: cannot import name 'SymmetryUndeterminedError' from 'pymatgen.symmetry.analyzer'

stacktrace

    from pymatviz.enums import LabelEnum
/opt/hostedtoolcache/Python/3.12.7/x64/lib/python3.12/site-packages/pymatviz/__init__.py:22: in <module>
    from pymatviz import (
/opt/hostedtoolcache/Python/3.12.7/x64/lib/python3.12/site-packages/pymatviz/structure_viz/__init__.py:5: in <module>
    from pymatviz.structure_viz.mpl import structure_2d
/opt/hostedtoolcache/Python/3.12.7/x64/lib/python3.12/site-packages/pymatviz/structure_viz/mpl.py:22: in <module>
    from pymatgen.symmetry.analyzer import SpacegroupAnalyzer, SymmetryUndeterminedError

Full Changelog: v0.13.0...v0.13.1

v0.13.0

What's Changed

💥 Breaking Changes

• Delete correlation.py module by @janosh in #229

🎉 New Features

• Rainclouds plots by @janosh in #227
• Coordination number histograms by @janosh in #235

🛠 Enhancements

• Custom site hover texts in pmv.structure_(2|3)d_plotly by @janosh in #228
• Experimental: add show_bonds: bool | NearNeighbors = False to structure_(2|3)d_plotly by @janosh in #233
• Add full_rdf by @janosh in #234
• Add coordination_vs_cutoff_line plot function by @janosh in #236

🐛 Bug Fixes

• Fix /api docs by migrating to remark/rehype by @janosh in #237

🏥 Package Health

• Reuse optional dependency groups for single source of truth in pyproject.toml by @DanielYang59 in #231

Full Changelog: v0.12.0...v0.13.0