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materialsproject / emmet

Be a master builder of databases of material properties. Avoid the Kragle.
https://materialsproject.github.io/emmet/
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Q-Chem data is not always valid #965

Open matthewkuner opened 3 months ago

matthewkuner commented 3 months ago

https://github.com/materialsproject/emmet/blob/183d74c8ed640b64ba596eedbebba7072bc4f1af/emmet-core/emmet/core/qchem/task.py#L97

Should someone (who is familiar with Q-Chem) make a validator for Q-Chem data? Emmet currently just lists every Q-Chem file as valid without any logic behind it.