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Fix TestMPStaticSet using MPRelaxSet in test_user_incar_kspacing and test_kspacing_override #3268

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merged 3 commits into from
Aug 23, 2023
Merged

Fix TestMPStaticSet using MPRelaxSet in test_user_incar_kspacing and test_kspacing_override #3268

merged 3 commits into from
Aug 23, 2023

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@janosh janosh commented Aug 23, 2023

d568f04 fix TestMPStaticSet running with MPRelaxSet instead of MPStaticSet in test_user_incar_kspacing and test_kspacing_override
86f03de add self.set attribute to InputSetTests to make it harder to use the wrong InputSet in a test

Again, thanks for reporting @SophiaRuan.

@janosh janosh added tests Issues with or changes to the pymatgen test suite io Input/output functionality fix Bug fix PRs vasp Vienna Ab initio Simulation Package labels Aug 23, 2023
@janosh
fix outdated ValueError msg in PotcarSingle.from_symbol_and_functional
4b32927 
or you may need to set PMG_DEFAULT_FUNCTIONAL to PBE_52 or PBE_54 if you are using newer psps from VASP.
@janosh janosh merged commit c4296e4 into master Aug 23, 2023
@janosh janosh deleted the fix-TestMPStaticSet branch August 23, 2023 22:19
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