You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Another point discovered with CIFs from the CSD: pymatgen spits out the symbol "D0+" when the structure contains deuterium, which is then not understood by zeo++
Unable to find radius for D0+ in table. Please provide it
However, it might make sense to add a check in aiida-zeopp in prepare_for_submission:
if no radiifile is provided, one could try to parse the CIF file and check whether there are any element symbols unknown to zeo++ (see link above for the known ones).
In any case, this issue is mostly for reference - it's probably best to fix this at the pymatgen side
The text was updated successfully, but these errors were encountered:
Another point discovered with CIFs from the CSD: pymatgen spits out the symbol "D0+" when the structure contains deuterium, which is then not understood by zeo++
zeo++ actually has a radius for deuterium, so it's not really its fault (more pymatgen's).
However, it might make sense to add a check in aiida-zeopp in
prepare_for_submission
:if no radiifile is provided, one could try to parse the CIF file and check whether there are any element symbols unknown to zeo++ (see link above for the known ones).
In any case, this issue is mostly for reference - it's probably best to fix this at the pymatgen side
The text was updated successfully, but these errors were encountered: