Releases: janosh/pymatviz
Releases · janosh/pymatviz
v0.12.0
What's Changed
💥 Breaking Changes
🎉 New Features
element_pair_rdfs
plots radial distribution functions (RDFs) for element pairs in a structure by @janosh in #203- Add
structure_2d_plotly
topymatviz/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 inelement_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
toptable_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 allowingannotate_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
🏥 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
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 #192density_scatter_plotly
add kwargfacet_col: str | None = None
by @janosh in #193
🐛 Bug Fixes
- Fix
svgo
workflow for ptable scatter plots by @DanielYang59 in #187
🧹 House-Keeping
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 topymatviz/histogram.py
for consistency withscatter.py
,bar.py
,sankey.py
, etc.spacegroup_hist
was renamed tospacegroup_bar
and moved topymatviz.bar
. this is not breaking yet as a deprecatedspacegroup_hist
was left inpymatviz/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
Full Changelog: v0.9.3...v0.10.0
v0.9.3
What's Changed
🛠 Enhancements
- Add
pymatviz.io.df_to_svg
by @janosh in #179 - Better default
ptable_heatmap_plotly
tooltips by @janosh in #178
🐛 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 #176
- Fix unit test for ptable plotly by @DanielYang59 in #177
📖 Documentation
- Fix ptable scatter examples in homepage by @DanielYang59 in #180
Full Changelog: v0.9.2...v0.9.3
v0.9.2
🧪 lots of new test coverage in this release!
What's Changed
💥 Breaking Changes
- Fix
log_density
indensity_scatter_plotly
by @janosh in #172
breaking causepymatviz.utils.(VALID_BACKENDS | MPL_BACKEND | PLOTLY_BACKEND)
renamed toBACKENDS | MATPLOTLIB | PLOTLY
🐛 Bug Fixes
- Fix missing keys
Te
+Nd
inELEM_COLORS_VESTA
and support it inplot_structure_2d
by @janosh in #173 - Fix
ptable_heatmap_plotly
color scale tick labels forlog=True
by @janosh in #174
Full Changelog: v0.9.1...v0.9.2
v0.9.1
What's Changed
🐛 Bug Fixes
- Fix bad NPY002 migration by @janosh in #163
- Add
toggle_log_linear_y_axis
powerup by @janosh in #165 - Fix
density_scatter_plotly
metric annotation by @janosh in #166 - Fix and test
ptable_heatmap
text color logic by @janosh in #169 - Fix
count_elements
for series ofComposition
by @janosh in #170
🛠 Enhancements
- Add
plot_xrd_pattern()
for creating interactive XRD patterns with plotly by @janosh in #167 plot_xrd_pattern
acceptDiffractionPattern | Structure
as input by @janosh in #168- Split
powerups
module bybackend
:matplotlib
/plotly
/both
by @janosh in #171
Full Changelog: v0.9.0...v0.9.1
v0.9.0
What's Changed
💥 Breaking Changes
🎉 New Features
- Add
pymatviz.histogram.plot_histogram
by @janosh in #159 (💥 breaking) density_scatter_plotly()
by @janosh in #161 (💥 breaking)
🐛 Bug Fixes
🛠 Enhancements
- Support passing sequence of structures to
plot_structure_2d()
to be plotted in grid by @janosh in #156 ptable_scatters
allow 3rd data dimension for colormap by @DanielYang59 in #155
💡 Refactoring
Full Changelog: v0.8.3...v0.9.0
v0.8.3
What's Changed
- Add
mlff_phonons.ipynb
example notebook by @janosh in #144 - Fix
ptable_heatmap_splits
TypeErrors
by @janosh in #146 - MatPES EDA script by @janosh in #147
- Add keyword
log: bool = False
tospacegroup_hist
to log scale y-axis by @janosh in #148 - [Enhancement/Breaking] Refactor
ptable_hists
by @DanielYang59 in #149 - Handle missing value (NaN) and infinity for ptable data by @DanielYang59 in #152
- Fix
PTableProjector.hide_f_block
property by @janosh in #154
Full Changelog: v0.8.2...v0.8.3
v0.8.2
What's Changed
plot_phonon_bands()
add kwargsbranch_mode: "union" | "intersection" = "union"
andbranches: Sequence[str] = ()
by @janosh in #124add_best_fit_line()
power-up by @janosh in #125- Add
validate_fig
decorator utility by @janosh in #126 - MACE-MP pair repulsion curves by @janosh in #127
- Copy color options for element types from
ptable_plots
toptable_hists
by @janosh in #129 - Migrate to flat
eslint
config file by @DanielYang59 in #137 - Refactor
ptable
plotters and addptable_heatmap
with diagonally-split tiles by @DanielYang59 in #131 - Remove text background and fix z-order in
structure_viz
by @DanielYang59 in #139 - Add keyword
hide_f_block: bool = None
(La and Ac series) toptable
plotters by @DanielYang59 in #140 - Add
pymatviz/enums.py
for SSOT on dataframe column and dict key names by @janosh in #143
Full Changelog: v0.8.1...v0.8.2