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aiidalab / aiidalab-widgets-base

Reusable widgets for AiiDAlab applications
MIT License
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Suggestion to add warning when crystal symmetry information is missing while importing structures in xyz file format. #577

Open amoghkinikar opened 3 months ago

amoghkinikar commented 3 months ago

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.

danielhollas commented 3 months ago

@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?