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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 workflow: Review only #13

Closed kshitij-v-mehta closed 1 year ago

kshitij-v-mehta commented 1 year ago

PR for review only. Do not merge.

kshitij-v-mehta commented 1 year ago

Closing this as the first set of molecules have been processed successfully.