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ORNL / Analysis-of-Large-Scale-Molecular-Datasets-with-Python

Distributed computing workflow for generation and analysis of large scale molecular datasets obtained running multi-source multi-fidelity quantum chemical calculations of ground-state and excited-state properties
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Orca data utils #14

Closed allaffa closed 1 year ago

allaffa commented 1 year ago

I included routined to generate plots of the spectrum and to select the molecules based on the maximum absorption wavelength for ORCA outputs.

kshitij-v-mehta commented 1 year ago

I am reviewing this now

allaffa commented 1 year ago

Thanks.

On Thu, Aug 3, 2023 at 1:18 PM Kshitij Mehta @.***> wrote:

I am reviewing this now

— Reply to this email directly, view it on GitHub https://github.com/ORNL/Analysis-of-Large-Scale-Molecular-Datasets-with-Python/pull/14#issuecomment-1664351252, or unsubscribe https://github.com/notifications/unsubscribe-auth/AAS7SUGQYYGSDHKSWDUEGLTXTPMNLANCNFSM6AAAAAAYA2OZ6I . You are receiving this because you were assigned.Message ID: <ORNL/Analysis-of-Large-Scale-Molecular-Datasets-with-Python/pull/14/c1664351252 @github.com>

allaffa commented 1 year ago

@kshitij-v-mehta Thanks for your revision! I added the return in the exception handling as you recommended.