Add methods for recomputing a ReactionSet at a new temperature#298
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mcgalcode wants to merge 4 commits into
Closed
Add methods for recomputing a ReactionSet at a new temperature#298mcgalcode wants to merge 4 commits into
mcgalcode wants to merge 4 commits into
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This test failed because no API key was found... That's not really related to this change at all so I imagine that |
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Closing in favor of a PR from the main repo (to allow CI secrets access) |
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Adds a new method for creating a new reaction set from an existing reaction set by re-computing the reaction energies at a new temperature.
In doing this, we also add an optional cache parameter to the Reaction object get_new_temperature method which allows for the passing of precomputed entry formation energies at specific temperatures. This allows us to avoid recomputing entry energies at the new temperature if those entries appear in multiple reactions.
This is used in ReactCA for several years now, so this PR is helpful hygiene.