Quasi_irc_job which nests jobs should be removed in favor of perturbation-based quasi irc

Quantum-Accelerators / quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

https://quantum-accelerators.github.io/quacc/

BSD 3-Clause "New" or "Revised" License

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Quasi_irc_job which nests jobs should be removed in favor of perturbation-based quasi irc #2324

Open samblau opened 2 months ago

samblau commented 2 months ago

What would you like to report?

Mostly a note to myself/Andrew to take care of this at some point - for both NewtonNet and Q-Chem (and really this is a general recipe), quasi_irc_job should be using the perturbation based method that Evan implemented. The old quasi_irc_job that involves nested jobs should be removed.

Andrew-S-Rosen commented 1 month ago

Down with nested jobs! 🔥