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T3 should use Arkane YAML files where possible #136

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alongd opened this issue Jul 7, 2023 · 0 comments
Open

T3 should use Arkane YAML files where possible #136

alongd opened this issue Jul 7, 2023 · 0 comments

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@alongd
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alongd commented Jul 7, 2023

After the 1st iteration, if T3 tries to compute a rate for a new reaction that involves one or more species that were already computed, it spawns all jobs related to that species, which is redundant and might take a lot of time.
Instead, it should always keep Arkane YAML file paths for each species it computed (thermo or one that participates in a reaction), and use these instead of spawning jobs for these species.

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