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Fix VolumetricData.to_cube() not preserving structure dimensions #2909

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merged 3 commits into from
Mar 24, 2023

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@janosh janosh commented Mar 24, 2023

Closes #2817.

697e73a VolumetricData.to_cube() doesn't preserve structure dimensions
f2d8923 create pymatgen/io/tests/test_common.py with test_cube_io_faithful() to prevent future regression

@janosh janosh enabled auto-merge (squash) March 24, 2023 04:06
@janosh janosh disabled auto-merge March 24, 2023 04:49
@janosh janosh merged commit c4998d9 into master Mar 24, 2023
@janosh janosh deleted the gh-2817 branch March 24, 2023 04:49
jmmshn pushed a commit to jmmshn/pymatgen that referenced this pull request Mar 30, 2023
…aterialsproject#2909)

* VolumetricData.to_cube() doesn't preserve structure dimensions

* create pymatgen/io/tests/test_common.py with test_cube_io_faithful() to prevent future regression

* simplify to_cube()
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to_cube function has a bug
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