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ReactionMechanismGenerator / ARC

ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
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Scheduler re-write #363

Open alongd opened 4 years ago

alongd commented 4 years ago

We'd like to re-write the Scheduler module. Let's use this issue to discuss desired features (some additional opened issues should be merged into this one).

We'd like it to be "flexible/modular" as @dranasinghe once suggested: so that the user can define the jobs to run and the order in which to execute them. We'll have several recommended pre-configured schemes accessible using a simple keyword.

I'd like to merge the solvation attribute into the level of theory specified for each job type.

We need a final scheme that allows users to calculate the final energy using their own script (also suggested by @dranasinghe)

ARC devs: feel free to add comments

alongd commented 4 years ago

A related change: Arkane should receive the explicit electronic energy rather than a path to the sp calc, to allow a user scheme of E calcs. The Species.e_elect attribute must be set appropriately, and fall back to the value in the sp path if no special scheme is requested.

xiaoruiDong commented 4 years ago

I've been thinking about what might be a good organization for ARC/T3 for a while. Attached is a brief draft which includes aggressive changes. I personally prefer a more modularized and distributed organization for the scheduler. workflow organization.pptx

alongd commented 4 years ago

Thanks! We should discuss it, and decide where to start

alongd commented 4 years ago

Process species/reactions in statmech, don't wait for everything else to terminate (issue #342) Add an option for FF conformers to be executed as a Job (issue #285) Change the job type scheme, run sp after conf DFT (issue #254)

alongd commented 2 years ago

e.g., we can allow checking the NMD of a TS quickly using a fast Job adapter incore, then after the initial screening run thorough freq job(s)