Update boltztrap workflow #285
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The failing tests are related to the adsorbate workflow and are unrelated to the changes made in this PR. See #282 for more details. Otherwise, this should be ready to merge. |
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Summary
As discussed in materialsproject/pymatgen#1458, #283, and materialsproject/pymatgen#1453, uniform NSCF calculations have been failing due to an update in
MPNonSCFSet(tetrahedron smearing was turned on).The underlying causes has been fixed in pymatgen. As part of the fix
MPNonSCFSetnow has an additional "boltztrap" mode, which ensures a k-point mesh with the necessary symmetry for boltztrap is used. This PR updates thebandstructure_boltztrapworkflow to use the new mode.