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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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@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?

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