pymatviz

What's Changed

• Add Ruff pre-commit hook by @janosh in https://github.com/janosh/pymatviz/pull/68
• Pyproject by @janosh in https://github.com/janosh/pymatviz/pull/69
• 0f2386a scatter_density() use x, y args as axis labels if strings
• c550332 rename add_mae_r2_box() to annotate_mae_r2()
• 7da3c0c use redirect in layout.ts instead of ugly DOM href surgery to forward readme links to GH repo

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.5.2...v0.6.0

What's Changed

• b782ec4 v0.5.2
• 25a80a9 add save_fig() to pymatviz/utils.py covered by test_save_fig()
• 1b05792 add assets/make_api_docs.py
• e7cc488 remove google colab compat notices from example notebooks
• b27af1c Deploy demo site to GitHub pages (#64)
• 531133c add citation.cff
• 396bdf4 update examples/mp_bimodal_e_form.ipynb with MP r2SCAN beta release formation energies
• 71f861a Configure devcontainer for running notebooks in Codespace (#63)
• a90c437 Customizable parity stats (#61)
• 25d700c add docformatter pre-commit hook
• 64b545d Support dataframes in true_pred_hist() (#60)
• 6501627 Support dataframes in relevance and uncertainty plots (#59)
• 40e9530 Allow passing in dataframes and x, y as column names in parity plots (#58)
• f81bd3e plot_structure_2d() doc str add "multiple structures in single figure example" (#57)
• 5c8ccbe residual_hist() remove args y_true, y_pred, now takes y_res directly
• 4335001 Revert "Python 3.7 support (#55)"

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.5.1...v0.5.2

What's Changed

• Python 3.7 support by @janosh in https://github.com/janosh/pymatviz/pull/55
• d613d99 add kwarg y_max_headroom=float to annotate_bars()
• f42c9d1 move plot_defaults.py into pymatviz pkg

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.5.0...v0.5.1

What's Changed

• Fix windows CI by @janosh in https://github.com/janosh/pymatviz/pull/43
• Add test_ptable_heatmap_plotly_kwarg_combos() by @janosh in https://github.com/janosh/pymatviz/pull/44
• fix: add .py to readme link by @sgbaird in https://github.com/janosh/pymatviz/pull/45
• Add unary ptable heatmap plot to examples/mprester_ptable.ipynb by @janosh in https://github.com/janosh/pymatviz/pull/46
• Add examples/mp_bimodal_e_form.ipynb by @janosh in https://github.com/janosh/pymatviz/pull/47
• Dataset exploration by @janosh in https://github.com/janosh/pymatviz/pull/49
• Fix plot_structure_2d() show_bonds for disordered structures by @janosh in https://github.com/janosh/pymatviz/pull/50
• Improve tests for parity.py and relevance.py by @janosh in https://github.com/janosh/pymatviz/pull/51
• Support log-scaled heat maps in ptable_heatmap_plotly() by @janosh in https://github.com/janosh/pymatviz/pull/53

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.4.4...v0.5.0

What's Changed

• Add kwarg exclude_elements: Sequence[str] to ptable_heatmap() in https://github.com/janosh/pymatviz/pull/40
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/janosh/pymatviz/pull/42
• Add kwarg show_bonds to plot_structure_2d() in https://github.com/janosh/pymatviz/pull/41
• 0c0c043 fix flaky CI error from matminer load_dataset()
• b61f4c0 fix plot_structure_2d() for pymatgen structures with oxidation states
• 8ddf049 plotly add_identity_line() use fig.full_figure_for_development() to get x/y-range

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.4.3...v0.4.4

What's Changed

• Add new plotly function sankey_from_2_df_cols() in https://github.com/janosh/pymatviz/pull/37
• Fix GH not showing interactive Plotly figures in Jupyter in https://github.com/janosh/pymatviz/pull/39
• c31ac55 fix add_identity_line() if plotly trace data contains NaNs
• 444f9ba corrections to element property data in pymatviz/elements.csv + data origin link
• f4c9fb7 document plot_structure_2d() relation to ase.visualize.plot.plot_atoms()

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.4.2...v0.4.3

What's Changed

• Expand testing of keyword arguments in https://github.com/janosh/pymatviz/pull/31
• Fix spacegroup_hist() crystal system counts in https://github.com/janosh/pymatviz/pull/32
• Accept pmg structures as input for spacegroup_(hist|sunburst) in https://github.com/janosh/pymatviz/pull/33
• pre-commit autoupdate by @pre-commit-ci in https://github.com/janosh/pymatviz/pull/34
• add add_identity_line() in tests/test_utils.py in faa6a52
• refactor save_and_compress_svg() in generate_assets.py in a47b811
• improve ptable_heatmap_plotly() colorscale kwarg (#35)
• remove ml-matrics to pymatviz migration cmd from readme in 0d123d4

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.4.1...v0.4.2

What's Changed

PRs

• Add some Jupyter notebooks with usage examples in https://github.com/janosh/pymatviz/pull/25
• Support space groups symbols as input to spacegroup_sunburst() in https://github.com/janosh/pymatviz/pull/28
• Support space groups symbols as input to spacegroup_hist() in https://github.com/janosh/pymatviz/pull/30

Small stuff

7ee4105 rm local structures data/structures/mp-*.yml, use matbench phonon structures instead
9f21079 GH action bump setup-python to v3
e5599a6 fix plt.tight_layout() throwing AttributeError on density_hexbin() plots (https://github.com/matplotlib/matplotlib/issues/22576)
64c95fb readme clarify not being associated with pymatgen
619075f incl jupyter notebooks in ml-matrics to pymatviz migration command

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.4.0...v0.4.1

What's Changed

• Rename package to pymatviz (formerly ml-matrics) in https://github.com/janosh/pymatviz/pull/23
• readme add sed commands to batch-update from ml-matrics imports to pymatviz d1b6fb2
• update package description 69fb890

Full Changelog: https://github.com/janosh/pymatviz/compare/v0.3.0...v0.4.0

What's Changed

• python-requires>=3.8 by @sgbaird in https://github.com/janosh/ml-matrics/pull/18
• Add plot_structure_2d() in new module ml_matrics/struct_vis.py in https://github.com/janosh/ml-matrics/pull/20
  • add ml_matrics/struct_vis.py with ase-inspired plot_structure_2d()
  • plot_structure_2d() add annotate_sites: bool = True
  • add example structure plots to readme
  • fix GH workflow svgo compression
  • rename annotate_sites kwarg to site_labels, can be dict or list for custom labels
  • fix test_plot_structure_2d()
  • add plot_structure_2d() example with 20 random MP structures
  • plot_structure_2d() drop kwargs offset, bbox, maxwidth, simplifies function, add label_kwargs
  • assert matplotlib compare_images() passes in test_plot_structure_2d()
  • try fix compare_images() in CI by setting explicit plt figsize
  • move save_fixture() to new tests/_helpers.py along with stuff in tests/init.py
  • add convenience root import for plot_structure_2d() + comment crediting ASE
• better handling of atomic numbers in count_elements() when outside range [1, 118] e46b2c4
• git mv data/{mp-n_elements<2,mp-elements}.csv (closes #19) ad6197e
• support atomic numbers in count_elements(), only element symbols before, add kwarg text_color in ptable_heatmap ada57cc
• add kwargs {pre,suf}fix in add_mae_r2_box(), use pip cache in publish.yml 6f64c3b

New Contributors

• @sgbaird made their first contribution in https://github.com/janosh/ml-matrics/pull/18

Full Changelog: https://github.com/janosh/ml-matrics/compare/v0.2.6...v0.3.0