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OpenChemistry / avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
https://two.avogadro.cc/
BSD 3-Clause "New" or "Revised" License
468 stars 175 forks source link

Need to cancel / halt geometry optimization #1601

Open ghutchis opened 9 months ago

ghutchis commented 9 months ago

Geometry optimization should have a progress bar and allow users to cancel (e.g., set a variable to true and exit the loop)

perminder-17 commented 7 months ago

Hi, I am working on this issue @ghutchis . Do you mind explaining a bit about the progress bar? How that should work with pausing the geometry optimization ? I mean how will that look like?