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shapely fix + license #12
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materialsproject-machine
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Oct 31, 2025
tschaume
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Oct 31, 2025
tschaume
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Thanks @esoteric-ephemera! Looks good. I updated the github actions to run tests with the latest dependencies. Would you mind seeing if you can resolve the mypy errors in the linting action? Thanks!
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Yep on it! |
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get_convex_hull_and_centroidfor simple alloy systems #1 by usingshapely.convex_hull.boundaryinstead ofshape.convex_hull.exterior(dropped in shapely>=2.0 seemingly)Note that the
AlloySystem.get_convex_hull_and_centroidmethod will still fail if an alloy system doesn't have a realistic convex hull for a material:The reason for this being that the data going into the convex hull is the cube root of cell volume against band gap, but all of the entries in this system are metals. Thus the convex hull is a flat line at zero band gap for any input volume, and
shapelycan't find an appropriate boundary