pymatviz

What's Changed

💥 Breaking Changes

• Delete correlation.py module by @janosh in https://github.com/janosh/pymatviz/pull/229

🎉 New Features

• Rainclouds plots by @janosh in https://github.com/janosh/pymatviz/pull/227
• Coordination number histograms by @janosh in https://github.com/janosh/pymatviz/pull/235

🛠 Enhancements

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

🐛 Bug Fixes

• Fix /api docs by migrating to remark/rehype by @janosh in https://github.com/janosh/pymatviz/pull/237

🏥 Package Health

• Reuse optional dependency groups for single source of truth in pyproject.toml by @DanielYang59 in https://github.com/janosh/pymatviz/pull/231

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.12.0...v0.13.0

What's Changed

💥 Breaking Changes

• Add kwarg use_tooltips: bool = True to df_to_html (prev df_to_html_table) by @janosh in https://github.com/janosh/pymatviz/pull/205

🎉 New Features

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

🛠 Enhancements

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

🐛 Bug Fixes

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

🧹 House-Keeping

• ruff fixes by @DanielYang59 in https://github.com/janosh/pymatviz/pull/196

🚧 CI

• use pytest-split in GitHub Action by @janosh in https://github.com/janosh/pymatviz/pull/224

🏥 Package Health

• (Not) Exclude tests from source distribution, and drop python2 tag for wheel by @DanielYang59 in https://github.com/janosh/pymatviz/pull/202
• pin kaleido==0.2.1 by @theochemtheo in https://github.com/janosh/pymatviz/pull/217

🧹 Linting

• Clean up var names in unit tests, avoid MP API access in GitHub workflow by @DanielYang59 in https://github.com/janosh/pymatviz/pull/207

New Contributors

• @theochemtheo made their first contribution in https://github.com/janosh/pymatviz/pull/217
• @minhsueh made their first contribution in https://github.com/janosh/pymatviz/pull/210

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.11.0...v0.12.0

💥 Breaking Changes

• Bump min supported Python to 3.10 by @janosh in https://github.com/janosh/pymatviz/pull/195 (includes numpy v2 compatibility)

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.10.1...v0.11.0

What's Changed

🛠 Enhancements

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

🐛 Bug Fixes

• Fix svgo workflow for ptable scatter plots by @DanielYang59 in https://github.com/janosh/pymatviz/pull/187

🧹 House-Keeping

• Self-import refactor by @janosh in https://github.com/janosh/pymatviz/pull/194

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.10.0...v0.10.1

Following https://github.com/janosh/pymatviz/pull/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). the only exception is spacegroup_hist was renamed to spacegroup_bar and moved to pymatviz.bar (the convenience import from pymatviz.__init__.py works as before).

What's Changed

💥 Breaking Changes

• [Breaking] Refactor ptable heatmap plotter by @DanielYang59 in https://github.com/janosh/pymatviz/pull/157
• Breaking: drop plot_ prefix from multiple functions by @janosh in https://github.com/janosh/pymatviz/pull/189

🛠 Enhancements

• Add protostructure terminology to enum by @CompRhys in https://github.com/janosh/pymatviz/pull/185
• density_scatter_plotly QoL tweaks by @janosh in https://github.com/janosh/pymatviz/pull/190

🤷‍♂️ Other Changes

• Update the function names for wren utils given breaking changes in Aviary by @CompRhys in https://github.com/janosh/pymatviz/pull/182

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.9.3...v0.10.0

What's Changed

💥 Breaking Changes

• Add pymatviz.io.df_to_svg by @janosh in https://github.com/janosh/pymatviz/pull/179

🐛 Bug Fixes

• Moving enums may have broken end users pickle's, reduce to str when pickling to be more backwards compatible going forward. by @CompRhys in https://github.com/janosh/pymatviz/pull/176
• Fix unit test for ptable plotly by @DanielYang59 in https://github.com/janosh/pymatviz/pull/177

🛠 Enhancements

• Better default ptable_heatmap_plotly tooltips by @janosh in https://github.com/janosh/pymatviz/pull/178

📖 Documentation

• Fix ptable scatter examples in homepage by @DanielYang59 in https://github.com/janosh/pymatviz/pull/180

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.9.2...v0.9.3

🧪 lots of new test coverage in this release!

What's Changed

💥 Breaking Changes

• Fix log_density in density_scatter_plotly by @janosh in https://github.com/janosh/pymatviz/pull/172
  breaking cause pymatviz.utils.(VALID_BACKENDS | MPL_BACKEND | PLOTLY_BACKEND) renamed to BACKENDS | MATPLOTLIB | PLOTLY

🐛 Bug Fixes

• Fix missing keys Te + Nd in ELEM_COLORS_VESTA and support it in plot_structure_2d by @janosh in https://github.com/janosh/pymatviz/pull/173
• Fix ptable_heatmap_plotly color scale tick labels for log=True by @janosh in https://github.com/janosh/pymatviz/pull/174

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.9.1...v0.9.2

What's Changed

🐛 Bug Fixes

• Fix bad NPY002 migration by @janosh in https://github.com/janosh/pymatviz/pull/163
• Add toggle_log_linear_y_axis powerup by @janosh in https://github.com/janosh/pymatviz/pull/165
• Fix density_scatter_plotly metric annotation by @janosh in https://github.com/janosh/pymatviz/pull/166
• Fix and test ptable_heatmap text color logic by @janosh in https://github.com/janosh/pymatviz/pull/169
• Fix count_elements for series of Composition by @janosh in https://github.com/janosh/pymatviz/pull/170

🛠 Enhancements

• Add plot_xrd_pattern() for creating interactive XRD patterns with plotly by @janosh in https://github.com/janosh/pymatviz/pull/167
• plot_xrd_pattern accept DiffractionPattern | Structure as input by @janosh in https://github.com/janosh/pymatviz/pull/168
• Split powerups module by backend: matplotlib/plotly/both by @janosh in https://github.com/janosh/pymatviz/pull/171

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.9.0...v0.9.1

What's Changed

🎉 New Features

• Add pymatviz.histogram.plot_histogram by @janosh in https://github.com/janosh/pymatviz/pull/159 (💥 breaking)
• density_scatter_plotly() by @janosh in https://github.com/janosh/pymatviz/pull/161 (💥 breaking)

🐛 Bug Fixes

• Fix ptable_heatmap_ratio legend by @janosh in https://github.com/janosh/pymatviz/pull/158

🛠 Enhancements

• Support passing sequence of structures to plot_structure_2d() to be plotted in grid by @janosh in https://github.com/janosh/pymatviz/pull/156
• ptable_scatters allow 3rd data dimension for colormap by @DanielYang59 in https://github.com/janosh/pymatviz/pull/155

💡 Refactoring

• Fix ruff NPY002 by @janosh in https://github.com/janosh/pymatviz/pull/162

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.8.3...v0.9.0

What's Changed

• Add mlff_phonons.ipynb example notebook by @janosh in https://github.com/janosh/pymatviz/pull/144
• Fix ptable_heatmap_splits TypeErrors by @janosh in https://github.com/janosh/pymatviz/pull/146
• MatPES EDA script by @janosh in https://github.com/janosh/pymatviz/pull/147
• Add keyword log: bool = False to spacegroup_hist to log scale y-axis by @janosh in https://github.com/janosh/pymatviz/pull/148
• [Enhancement/Breaking] Refactor ptable_hists by @DanielYang59 in https://github.com/janosh/pymatviz/pull/149
• Handle missing value (NaN) and infinity for ptable data by @DanielYang59 in https://github.com/janosh/pymatviz/pull/152
• Fix PTableProjector.hide_f_block property by @janosh in https://github.com/janosh/pymatviz/pull/154

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.8.2...v0.8.3

What's Changed

• plot_phonon_bands() add kwargs branch_mode: "union" | "intersection" = "union" and branches: Sequence[str] = () by @janosh in https://github.com/janosh/pymatviz/pull/124
• add_best_fit_line() power-up by @janosh in https://github.com/janosh/pymatviz/pull/125
• Add validate_fig decorator utility by @janosh in https://github.com/janosh/pymatviz/pull/126
• MACE-MP pair repulsion curves by @janosh in https://github.com/janosh/pymatviz/pull/127
• Copy color options for element types from ptable_plots to ptable_hists by @janosh in https://github.com/janosh/pymatviz/pull/129
• Migrate to flat eslint config file by @DanielYang59 in https://github.com/janosh/pymatviz/pull/137
• Refactor ptable plotters and add ptable_heatmap with diagonally-split tiles by @DanielYang59 in https://github.com/janosh/pymatviz/pull/131
• Remove text background and fix z-order in structure_viz by @DanielYang59 in https://github.com/janosh/pymatviz/pull/139
• Add keyword hide_f_block: bool = None (La and Ac series) to ptable plotters by @DanielYang59 in https://github.com/janosh/pymatviz/pull/140
• Add pymatviz/enums.py for SSOT on dataframe column and dict key names by @janosh in https://github.com/janosh/pymatviz/pull/143

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.8.1...v0.8.2

What's Changed

• Add plot_phonon_dos() for interactive plotly DOS plots by @janosh in https://github.com/janosh/pymatviz/pull/113
• Add show_values: bool = True to ptable_heatmap[_plotly]() and last_peak_anno: str to plot_phonon_dos() by @janosh in https://github.com/janosh/pymatviz/pull/114
• Add plot_phonon_bands_and_dos() by @janosh in https://github.com/janosh/pymatviz/pull/115
• Spacegroup hist plotly by @janosh in https://github.com/janosh/pymatviz/pull/116
• add_ecdf_line() utility for plotting empirical cumulative distribution functions by @janosh in https://github.com/janosh/pymatviz/pull/117
• Add pytest fixtures df_(float|mixed) to replace deleted pd._testing.make(Mixed)DataFrame() by @janosh in https://github.com/janosh/pymatviz/pull/121
• Minor format tweaks by @DanielYang59 in https://github.com/janosh/pymatviz/pull/120
• Add ptable_scatter by @DanielYang59 in https://github.com/janosh/pymatviz/pull/122
• Breaking: rename custom plotly template pymatviz_(black->dark) by @janosh in https://github.com/janosh/pymatviz/pull/123

New Contributors

• @DanielYang59 made their first contribution in https://github.com/janosh/pymatviz/pull/120

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.8.0...v0.8.1

What's Changed

• plot_structure_2d add special site_labels: "symbol" | "species" by @janosh in https://github.com/janosh/pymatviz/pull/101
• Breaking: rename get_crystal_sys to crystal_sys_from_spg_num by @janosh in https://github.com/janosh/pymatviz/pull/103
• Add class TqdmDownload by @janosh in https://github.com/janosh/pymatviz/pull/104
• ptable_heatmap add keywords cbar_range and cbar_kwargs by @janosh in https://github.com/janosh/pymatviz/pull/105
• ptable_heatmap_plotly support 1s, 0s and negative values with log=True by @janosh in https://github.com/janosh/pymatviz/pull/107
• Add function ptable_hists by @janosh in https://github.com/janosh/pymatviz/pull/100
• Tweaks by @janosh in https://github.com/janosh/pymatviz/pull/108
• Support matplotlib Axes and Figure in add_identity_line by @janosh in https://github.com/janosh/pymatviz/pull/109
• Define custom pymatviz plotly templates by @janosh in https://github.com/janosh/pymatviz/pull/110
• Add hist_kwds arg to ptable_hists to customize histograms by @janosh in https://github.com/janosh/pymatviz/pull/111
• Add plot_band_structure in new pymatviz/bandstructure.py module by @janosh in https://github.com/janosh/pymatviz/pull/112

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.7.3...v0.8.0

What's Changed

• Add si_fmt() for formatting large numbers in human-readable format by @janosh in https://github.com/janosh/pymatviz/pull/98
• Add styled_html_tag() in utils.py by @janosh in https://github.com/janosh/pymatviz/pull/99

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.7.2...v0.7.3

What's Changed

• Add keyword default_styles: bool = True to df_to_pdf by @janosh in https://github.com/janosh/pymatviz/pull/96
• Breaking: Fix and rename df_to_(svelte->html)_table by @janosh in https://github.com/janosh/pymatviz/pull/97

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.7.1...v0.7.2

What's Changed

• Add df_to_svelte_table by @janosh in https://github.com/janosh/pymatviz/pull/93
• annotate_bars add keyword adjust_test_pos: bool = False by @janosh in https://github.com/janosh/pymatviz/pull/94
• Periodic table UX improvements by @janosh in https://github.com/janosh/pymatviz/pull/95

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.7.0...v0.7.1

What's Changed

• Rename ptable_heatmap(_plotly) 1st arg: elem_values->values by @janosh in https://github.com/janosh/pymatviz/pull/86
• Breaking: rename ptable_heatmap and annotate_metrics float precision kwargs to fmt by @janosh in https://github.com/janosh/pymatviz/pull/87
• Add patch_dict() utility by @janosh in https://github.com/janosh/pymatviz/pull/88
• Add KDE support to bin_df_cols utility function by @janosh in https://github.com/janosh/pymatviz/pull/90
• Split pymatviz/io.py out from pymatviz/utils.py and add df_to_pdf() export function by @janosh in https://github.com/janosh/pymatviz/pull/91
• Bump minimum Python version to 3.9 by @janosh in https://github.com/janosh/pymatviz/pull/92

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.6.3...v0.7.0

What's Changed

• Fix "Loading [MathJax]/extensions/MathMenu.js" in Plotly figures exported to PDF #83
• Tiny doc update in ptable.py #82
• Better type errors #80
• ruff enable more rule sets #79
• Disable save_fig() in CI #78
• adhere to PEP 484 (no implicit optional) 8e50218
• fix ruff TCH002,TCH003 d60276b
• add ptable_heatmap_plotly kwarg label_map: dict[str, str] | False | None = None ef40171
• migrate site to eslint-plugin-svelte 91d7909

New Contributors

• @JaGeo made their first contribution in https://github.com/janosh/pymatviz/pull/82

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.6.2...v0.6.3

What's Changed

• More flexible annotate_metrics util by @janosh in https://github.com/janosh/pymatviz/pull/73
• DRY workflows by @janosh in https://github.com/janosh/pymatviz/pull/74
• Refactor make_docs.py by @janosh in https://github.com/janosh/pymatviz/pull/76
• Per-module doc pages by @janosh in https://github.com/janosh/pymatviz/pull/77

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.6.1...v0.6.2

What's Changed

• Add kwarg axis: bool | str = "off" to plot_structure_2d() #72
• Add ptable_heatmap cbar_precision kwarg #70
• add changelog.md via auto-changelog 05da617
• add half-baked /plots and /notebook pages ed171ec
• add svelte-zoo PrevNext to notebooks pages 05368c0
• add new option 'occurrence' for CountMode = element_composition|fractional_composition|reduced_composition bf1604a
• refactor ptable_heatmap()'s tick_fmt() and add test for cbar_precision kwarg 3427e1f
• plot_structure_2d() in site /api docs fcf75de

New Contributors

• @Tinaatucsd made their first contribution in https://github.com/janosh/pymatviz/pull/70

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.6.0...v0.6.1