aiidalab / aiidalab/aiidalab-widgets-base
Suggestion to add warning when crystal symmetry information is missing while importing structures in xyz file format.
Aperta
- Lingua principale
- Python
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- 10
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- 19
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- 1g 22h
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- 20
Descrizione
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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