aiidalab / aiidalab/aiidalab-widgets-base

Suggestion to add warning when crystal symmetry information is missing while importing structures in xyz file format.

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#577 1 comentario 0 reacciones 0 asignados Ver en GitHub
Lenguaje dominante
Python
Estrellas
10
Forks
19
Merge medio
1 d 22 h
PR fusionados (30 d)
20

Descripción

When exporting an xyz file from Aiidalab, no crystal symmetry information is stored. If this file is used to import a structure back into Aiidalab, the software automatically creates a periodic structure. However, it assumes a rectilinear symmetry, which is not always true. It would be helpful if a warning was issued when no crystal symmetry information is found and the aiidalab creates this info.

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