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

v0.12.0

What's Changed

💥 Breaking Changes

• Add kwarg use_tooltips: bool = True to df_to_html (prev df_to_html_table) by @janosh in #205

🎉 New Features

• element_pair_rdfs plots radial distribution functions (RDFs) for element pairs in a structure by @janosh in #203
• Add structure_2d_plotly to pymatviz/structure_viz.py by @janosh in #213
• Add structure_3d_plotly by @janosh in #214

🛠 Enhancements

• Add IS_IPYTHON global by @janosh in #198
• Support list/dict of structures in element_pair_rdfs by @janosh in #206
• Render spheres with hover tooltip on unit cell corners in pmv.structure_(2|3)d_plotly by @janosh in #219
• Add add_annotation functionality for ptable plotters by @DanielYang59 in #200
• Support plotting site vectors like forces/magmoms in structure_(2|3)d_plotly by @janosh in #220
• Add scale: float = 1 to ptable_heatmap_plotly by @minhsueh in #210
• Vertically/horizontally stacked XRD plots by @janosh in #223

🐛 Bug Fixes

• Fix calculate_rdf not accounting for periodic boundaries by @janosh in #211
• Fix xrd_pattern not allowing annotate_peaks=0 to disable peak annotation by @janosh in #212
• structure_(2|3)d_plotly allow overriding subplot title's y position and anchor by @janosh in #218

🧹 House-Keeping

• ruff fixes by @DanielYang59 in #196

🚧 CI

• use pytest-split in GitHub Action by @janosh in #224

🏥 Package Health

• (Not) Exclude tests from source distribution, and drop python2 tag for wheel by @DanielYang59 in #202
• pin kaleido==0.2.1 by @theochemtheo in #217

🧹 Linting

• Clean up var names in unit tests, avoid MP API access in GitHub workflow by @DanielYang59 in #207

New Contributors

• @theochemtheo made their first contribution in #217
• @minhsueh made their first contribution in #210

Full Changelog: v0.11.0...v0.12.0

v0.11.0

💥 Breaking Changes

• Bump min supported Python to 3.10 by @janosh in #195 (includes numpy v2 compatibility)

Full Changelog: v0.10.1...v0.11.0

v0.10.1

What's Changed

🛠 Enhancements

• Re-export all submodules/subpackages from pymatviz.__init__.py by @janosh in #191
• bin_df_cols leave input df unchanged by @janosh in #192
• density_scatter_plotly add kwarg facet_col: str | None = None by @janosh in #193

🐛 Bug Fixes

• Fix svgo workflow for ptable scatter plots by @DanielYang59 in #187

🧹 House-Keeping

• Self-import refactor by @janosh in #194

Full Changelog: v0.10.0...v0.10.1

v0.10.0

Following #189, the recommended way to import from pymatviz is no longer as individual plot functions but as a namespace, e.g. import pymatviz as pmv; pmv.structure_2d(). All functions that previously had a plot_ prefix now have the same name without the prefix for consistency across the code base (e.g. plot_structure_2d->structure_2d).
2 more renames:

• pymatviz/histograms.py was renamed to pymatviz/histogram.py for consistency with scatter.py, bar.py, sankey.py, etc.
• spacegroup_hist was renamed to spacegroup_bar and moved to pymatviz.bar. this is not breaking yet as a deprecated spacegroup_hist was left in pymatviz/histogram.py

What's Changed

💥 Breaking Changes

• [Breaking] Refactor ptable heatmap plotter by @DanielYang59 in #157
• Breaking: drop plot_ prefix from multiple functions by @janosh in #189

🛠 Enhancements

• Add protostructure terminology to enum by @CompRhys in #185
• density_scatter_plotly QoL tweaks by @janosh in #190

🤷‍♂️ Other Changes

• Update the function names for wren utils given breaking changes in Aviary by @CompRhys in #182

Full Changelog: v0.9.3...v0.10.0