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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.
The text was updated successfully, but these errors were encountered:
@amoghkinikar thank you for the report. Do you know which version of AWB you're using. I believe @yakutovicha added an option to download an extxyz file, which I assume contains symmetry info (but I might be mistaken).
But in any case, issuing a warning sounds like a reasonable request. Could you please share the xyz file that has this issue?
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.
The text was updated successfully, but these errors were encountered: