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lsmo-epfl / aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL
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ASE 3.20 chokes on P1 symmetry #46

Closed ltalirz closed 2 years ago

ltalirz commented 4 years ago

A couple of examples from https://github.com/lsmo-epfl/aiida-lsmo/tree/develop/examples currently fail because the latest ASE version 3.20 and above chokes on the CIF files (encountered by @mpougin for multistage workchain with aluminium and H2O):

 ase.spacegroup.spacegroup.SpacegroupNotFoundError: invalid spacegroup `P 1`, setting `None` not found in data base

We will need to figure out whether the fault is in the CIF files, e.g. see related issue https://github.com/danieleongari/CURATED-COFs/issues/16

Until then we may need to limit the ase version to "ase<3.20" as a workaround.

Mentioning @danieleongari @yakutovicha

yakutovicha commented 3 years ago

sorry, I didn't know it would be closed automatically.

ltalirz commented 3 years ago

the ASE version has been limited in the setup.json for the time being

Leaving this open since we may want to check what the underlying issue here is