RMG-database icon indicating copy to clipboard operation
RMG-database copied to clipboard

Published 20 hours ago • verified publisher icon ReactionMechanismGenerator

Lithium rebase

Open ssun30 opened this issue 1 year ago • 1 comments
trafficstars

This PR is intended to replace PR #605 . PR #648 introduced a lot of AEC and BAC values that conflict with those introduced in the original lithium branch. As a result, rebasing it onto the latest main could be a chore. I have separated lithium branch into two parts:

  1. This branch, which includes all the changes necessary to make the echem-rebase branch of RMG-Py function properly.

  2. Another branch that contains all the AECs, BACs, and new reference sets. It has not been rebased onto the latest main yet due to the large amount of conflicts.

I have created a backup branch that contains all the commits in lithium, but with commits involving quantum data moved to the end.

This PR also includes several new commits necessary to make CO2 reduction models.

The intention is to merge both this branch and the echem-rebase branch so we can get a minimum viable product that can do Li and CO2RR model generation.

ssun30 avatar Sep 24 '24 22:09 ssun30