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Xdatcar fix #2115

Merged
merged 4 commits into from
Apr 24, 2021
Merged

Xdatcar fix #2115

merged 4 commits into from
Apr 24, 2021

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nkeilbart
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Summary

  • Updated Xdatcar class from pymatgen.io.vasp.outputs to update the lattice constants with each new step. Previously, only a single preamble was read in and used for the rest of the structures.
  • Created a new XDATCAR test file named XDATCAR_6 to stay consistent with other filenames
  • Added a test for Xdatcar that will assure that the lattice constants are different for the first and last image

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Coverage Status

Coverage decreased (-0.6%) to 83.032% when pulling 0f65f7b on nkeilbart:xdatcar_fix into 8bb2dd5 on materialsproject:master.

@shyuep shyuep merged commit df0f9ba into materialsproject:master Apr 24, 2021
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shyuep commented Apr 24, 2021

Thanks.

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3 participants