v0.17.5

🛠 Enhancements

• Add element and site projected phonon DOS support by @janosh in #339
• Add widget state export helpers and harden projected DOS tests by @janosh in #340
• Add periodic table, 3D scatter, heatmap, RDF, spacegroup, and chem pot widgets by @janosh in #342

Full Changelog: v0.17.4...v0.17.5

v0.17.4

What's Changed

💥 Breaking Changes

• Remove density_scatter alias density_scatter_plotly by @janosh in #323

🛠 Enhancements

• Add 8 new MatterViz widgets for band structures, DOS, convex hulls, and more by @janosh in #336
• Add show_image_vectors option to structure_2d and structure_3d by @lan496 in #338

🐛 Bug Fixes

• Fix widget arg names by @janosh in #322
• Handle disordered structures in coordination_vs_cutoff_line by @janosh in #326
• Fix all ty v0.9.0 errors by @janosh in #331
• Dynamically link to function source line number from readme.md by @DanielYang59 in #333
• Fix minor colorbar tick issues in ptable_heatmap_plotly when log=True by @chhyyi in #334
• fix: handle pymatgen Magmom objects in show_site_vectors by @lan496 in #337

💡 Refactoring

• Separate data preprocessing from plotters by @janosh in #332

🏷️ Type Hints

• Remove unused type ignores by @janosh in #328

New Contributors

• @chhyyi made their first contribution in #334
• @lan496 made their first contribution in #337

Full Changelog: v0.17.2...v0.17.4

v0.17.3

What's Changed

💥 Breaking Changes

• Remove density_scatter alias density_scatter_plotly by @janosh in #323

🐛 Bug Fixes

• Fix widget arg names by @janosh in #322
• Handle disordered structures in coordination_vs_cutoff_line by @janosh in #326

🏷️ Type Hints

• Remove unused type ignores by @janosh in #328

Full Changelog: v0.17.2...v0.17.3

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