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Add cell_filter_kwargs to relax method that is passed to ExpCellFilter #2956

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yuuukuma
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Summary

Add cell_filter_kwargs to relax method that is passed to ExpCellFilter
This extension allows us to e.g. relax lattice constant along particular directions, e.g.,

structure.relax(cell_filter_kwargs={"mask": (1,1,0,0,0,1)}))

Then, the lattice is optimized only in xy-plane.

Because the change is tiny, I didn't add a unittest for it.

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  • Tests have been added for any new functionality or bug fixes.
  • All linting and tests pass.

@janosh
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janosh commented Apr 30, 2023

@yuuukuma You deleted the file test_files/vasprun.xml.dfpt.ionic which is causing a test to fail. Please restore it. Also, could you add/modify a test that for the new cell_filter_kwargs?

@janosh janosh added the needs testing PRs that are not ready to merge due to lacking tests label Apr 30, 2023
@janosh janosh force-pushed the master branch 2 times, most recently from 3c23114 to 36e289c Compare December 19, 2023 02:10
@janosh janosh force-pushed the master branch 4 times, most recently from d725325 to dca98be Compare February 2, 2024 11:47
@janosh janosh force-pushed the master branch 2 times, most recently from e3fbc67 to 41e6d99 Compare August 3, 2024 19:01
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