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lsmo-epfl / aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL
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Zeo++ cif-parser fails on several cif-formats #71

Closed mpougin closed 3 years ago

mpougin commented 3 years ago

The cif-parser of Zeo++ chokes on many cif formats, inter alia the cifs created by aiida-autocreation. At the moment, I convert every cif manually before I can submit it to the workchain. @danieleongari @ltalirz can the "manage_crystal" conversion of the cifs be automated as part of the respective workflows?

mpougin commented 3 years ago

I think I can close this now as it's solved directly in Zeo++?

ltalirz commented 3 years ago

just to mention: some issues were fixed in zeopp-lsmo v0.4.2 but the zeo++ cif parser is homegrown and will never be perfect.

in case we keep running into issues, it would be very straightforward to add a normalize_cif calcfunction to the zeo++ plugin that calls manage_crystal under the hood and can be used on demand.