Fix branch directory check in io.vasp.outputs.get_band_structure_from_vasp_multiple_branches
#4061
+85
−40
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janosh
added
fix
janosh
approved these changes
Sep 11, 2024
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that was super fast! thanks a lot @DanielYang59, esp. for the new unit test! 👍
DanielYang59
commented
Sep 12, 2024
…ielYang59/pymatgen into fix-multi-branch-band-struct
DanielYang59
commented
Sep 26, 2024
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| class TestGetBandStructureFromVaspMultipleBranches: | ||
| def test_read_multi_branches(self): | ||
| """TODO: use real multi-branch bandstructure calculation.""" |
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I would mark this as ready for review but I have to leave this TODO tag here because I have no experience with multi-branch bandstructure calculation. This may not be a real world calculation as the vasprun.xml is the same for all branches.
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Summary
io.vasp.outputs.get_band_structure_from_vasp_multiple_branches, to fix get_band_structure_from_vasp_multiple_branches #4060