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Add methods for recomputing a ReactionSet at a new temperature#300

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mcgalcode merged 4 commits into
mainfrom
feature/compute_at_temp
Jun 8, 2026
Merged

Add methods for recomputing a ReactionSet at a new temperature#300
mcgalcode merged 4 commits into
mainfrom
feature/compute_at_temp

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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.

@mcgalcode mcgalcode merged commit 81ee466 into main Jun 8, 2026
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