Tweaks in TaskDoc.From_directory for handling chem directories coming from automata and also from manual qchem calculations

materialsproject / emmet

Be a master builder of databases of material properties. Avoid the Kragle.

https://materialsproject.github.io/emmet/

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Tweaks in TaskDoc.From_directory for handling chem directories coming from automata and also from manual qchem calculations #913

Closed rdguha1995 closed 6 months ago

rdguha1995 commented 6 months ago

The last merged PR was focused on creating TaskDoc's from qchem directories generated from automate. Now it has been generalized to handle directories with manual qchem calculations.