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Recipes: create a workflow's linked boxes from a recipe, with the level of theory chosen in a dialog

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#710 2 comentários 0 reações 0 responsáveis Ver no GitHub

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Avaliação

Dificuldade
5/5
Tempo estimado
Mais de uma semana
Facilidade para iniciantes
20/100
Tipo de issue
Funcionalidade
Clareza
Razoavelmente clara
Status de atividade
Ativa
Stack de tecnologia
c
Domínio
backend, desktop

Direção de pesquisa

Read the workflow designs in #341 and #674 and inspect docs/design/recipes/recipe-flow-v2.png first. The issue proposes recipe files, rule-based recommendations, workflow creation and links, and several future recipe features, but does not identify implementation files or tests. Agree on the proposed scope before starting; done means the agreed recipe flow works and its workflow boxes and links remain editable.

Escrita pelo modelo de indexação a partir do texto da issue.

Descrição

Design agreed so far (maintainer, 2026-10-30). Builds on workflows (#341, #674).

Flow. Open a workflow (or select a box in one) → Apply Recipe → choose a recipe → the recipe creates the job boxes, already linked. Mock-up of the flow (docs/design/recipes/recipe-flow-v2.png):

Recipes flow: empty workflow, set-up panel with live preview, boxes on the canvas

Decisions

  • A recipe applies to a new workflow and from a selected box (the chain is appended after it).
  • Structures are not asked for in the dialog: the boxes are placeholders, and the user clicks a box marked "needs structure" to build or import it. All other settings come from the dialog; each box stays editable like any calculation.
  • The level of theory is chosen per role (e.g. "geometry and frequencies", "final energies", solvent), with a recommendation and the reason shown next to it.
  • Recommendations come from rules, not a fixed table: the recipe's defaults in the dialog, and the rules applied again when a structure is set in a box (anion → diffuse functions; elements beyond Kr → an ECP; size → RI or a smaller basis; codes registered on the chosen machine), as warnings in that box. Never blocking.

Proposed, to settle

  • Recipe file: a templated workflow.txt (steps with code, run type and ES.* settings; links for geometry, orbitals, Hessian, join roles and scan point) plus a description and the rules, so that a site (central server) can supply its own recipes with fixed levels of theory for a class.
  • Code variants per recipe (e.g. G16 QST3 or ORCA NEB-TS), unregistered codes greyed out.
  • Built-in recipes per field: TS search with IRC; conformers (CREST → xTB → DFT, #682); gas → solvent with the Hessian carried over; redox potential; pKa.
  • Save Workflow as Recipe (settings and links kept, structures and results dropped).
  • An optional final analysis box (ΔG with its low-frequency spread #692, rate constants #330).
  • Later: fan-out (one box per conformer pattern, #708).
Linguagem predominante
C
Estrelas
10
Forks
8
Merge médio
2h 39min
PRs com merge (30d)
9

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