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Add ASCII gaussian cube data GaussianCubeReader #5967

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merged 91 commits into from May 5, 2024
Merged

Add ASCII gaussian cube data GaussianCubeReader #5967

merged 91 commits into from May 5, 2024

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@tkoyama010 tkoyama010 commented Apr 24, 2024 •
edited

Overview

Add ASCII gaussian cube data GaussianCubeReader.

    >>> import pyvista as pv
    >>> from pyvista import examples
    >>> filename = examples.download_m4_total_density(load=False)
    >>> reader = pv.get_reader(filename)
    >>> reader.hb_scale = 1.1
    >>> reader.b_scale = 10.0
    >>> grid = reader.read()
    >>> poly = reader.read(grid=False)

    >>> pl = pv.Plotter()
    >>> outline = pl.add_mesh(grid.outline(), color="black")
    >>> volume = pl.add_volume(grid)

    >>> atoms = pl.add_mesh(poly.glyph(geom=pv.Sphere()), color="red")
    >>> bonds = pl.add_mesh(poly.tube(), color="white")
    >>> pl.show(cpos="zx")

image

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@pyvista-bot pyvista-bot added the enhancement Changes that enhance the library label Apr 24, 2024
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codecov bot commented Apr 24, 2024 •
edited

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 96.94%. Comparing base (7971af8) to head (0033eff).

Additional details and impacted files 
@@           Coverage Diff           @@
##             main    #5967   +/-   ##
=======================================
  Coverage   96.94%   96.94%           
=======================================
  Files         140      140           
  Lines       24386    24409   +23     
=======================================
+ Hits        23641    23664   +23     
  Misses        745      745

@tkoyama010 tkoyama010 mentioned this pull request Apr 25, 2024
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🚀 Deployed on https://6633cc65a1bb5c14898597e8--meek-duckanoo-d2f5ec.netlify.app

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@pyvista-bot preview

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@pyvista-bot preview

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@pyvista-bot preview

@tkoyama010 tkoyama010 enabled auto-merge (squash) May 3, 2024 03:28
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🚀 Deployed on https://66346964aae3309cf2f535fd--meek-duckanoo-d2f5ec.netlify.app

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🚀 Deployed on https://663477762a601da5e7a58070--meek-duckanoo-d2f5ec.netlify.app

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🚀 Deployed on https://66347baee0221eac4f29c457--meek-duckanoo-d2f5ec.netlify.app

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LGTM
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@pyvista-bot LGTM

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pyvista-bot previously approved these changes May 5, 2024
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✅ Approving this PR because tkoyama010 said so in here :shipit:

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pre-commit.ci autofix

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@pyvista-bot LGTM

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pyvista-bot approved these changes May 5, 2024
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✅ Approving this PR because tkoyama010 said so in here :shipit:

@tkoyama010 tkoyama010 merged commit 1b7ded5 into main May 5, 2024
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@tkoyama010 tkoyama010 deleted the feat/add-gaussian-cube-reader branch May 5, 2024 17:33
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