MDI engine support for yucca
Big Picture Goal
Implement yucca as a MolSSI Driver Interface (MDI) compatible engine software package. Baseline functionality: Be able to receive atomic coordinates from and then return electronic energies to an MDI driver software.
Work Overview
Task A: Make MDI Library available to yucca
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Implement MDI as a submodule to yucca and resolve all compilation issues
Task B: Modify yucca to send/receive info via MDI
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Finalize code design targets for yucca/main.cpp
to allow for MDI communication -
Implement basic MDI communication in yucca (and register MDI commands)
Task C: Use MDI mechanic to ensure yucca has been properly set-up as an engine
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Set up a separate Team Parker GitLab repo that uses MDI mechanic to test yucca's functionality as an MDI engine. -
Document how to use MDI mechanic to run functionality tests. -
Verify (and debug) yucca's functionality as an MDI engine.
Edited by Ericka Miller