vibesketch.document.recipe

Saved staged workflows on a document: the publication baseline, set, show, remove.

A recipe is additive to the document (schema v1 gains an optional recipes list) and program-neutral; what each stage would send to vibe-qc, and what it refuses, comes from vibesketch.inputs.recipe. The baseline is the workflow of the vibyverse manuscript (#42): the sketch’s MMFF94 preparation, a MACE-OFF23 optimisation, a PBE/def2-SVP optimisation without dispersion, a same-surface finite-difference Hessian and a DLPNO-CCSD(T)/cc-pVDZ single point, each numerical stage starting from the accepted geometry of its predecessor.

Functions

baseline_recipe(species, *[, identifier, name])

The publication baseline for species: prepare, MACE, PBE, Hessian, DLPNO.

recipe_report(document[, identifier])

Each recipe (or the one named) with every stage resolved per species.

remove_recipe(document, identifier)

document without the recipe identifier; raises UnknownRecipe.

set_recipe(document, recipe)

document with recipe added, or replacing the recipe with its id.

Exceptions

UnknownRecipe

The document has no recipe with that id.
exception vibesketch.document.recipe.UnknownRecipe[source]

Bases: KeyError

The document has no recipe with that id.

vibesketch.document.recipe.baseline_recipe(species, *, identifier='recipe1', name=None)[source]

The publication baseline for species: prepare, MACE, PBE, Hessian, DLPNO.

Parameters:
Return type:

Recipe

vibesketch.document.recipe.recipe_report(document, identifier=None)[source]

Each recipe (or the one named) with every stage resolved per species.

A stage’s entry says what vibe-qc would run, what the operator supplies at launch, and the refusals that stop it. Raises UnknownRecipe.

Parameters:
Return type:

list[dict[str, Any]]

vibesketch.document.recipe.remove_recipe(document, identifier)[source]

document without the recipe identifier; raises UnknownRecipe.

Parameters:
Return type:

Document

vibesketch.document.recipe.set_recipe(document, recipe)[source]

document with recipe added, or replacing the recipe with its id.

The document’s validation checks the recipe’s species exist and its id clashes with no species, reaction or job.

Parameters:
Return type:

Document