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Use species .yml files if already used in previous computations #100

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alongd opened this issue Jan 28, 2023 · 0 comments
Open

Use species .yml files if already used in previous computations #100

alongd opened this issue Jan 28, 2023 · 0 comments

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@alongd
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alongd commented Jan 28, 2023

Is your feature request related to a problem? Please describe.
In different iterations T3 may send reactions to be computed that involve species which participated in previously computed reactions. This will cause ARC to compute the species twice, which is inefficient.

Describe the solution you'd like
T3 should check if a species was already computed, and if so use the respective Arkane YAML file when passing the info to ARC.

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