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Workflows: templates of linked computations per field, and later an editor

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Évaluation

Difficulté
5/5
Temps estimé
Plus d'une semaine
Accessibilité débutants
8/100
Type d'issue
Fonctionnalité
Clarté
À clarifier
Activité
Active
Domaine
desktop-dev

Piste de recherche

This is a multi-part roadmap, not a single change. Start with SessionContextPanel, which draws the session view in the Organizer, and with the existing session and task model it reads from. Steps 1 and 2 depend on #174 (calculation series), which is not built yet, and the editor in step 3 needs a design round before any code. A useful first contribution is to ask the maintainers to split this into smaller issues, not to start the editor.

Rédigé par le modèle d'indexation à partir du texte de l'issue.

Description

Proposed by Andy (2026-10-15). Different kinds of experiment need different chains of computations. ECCE ships these chains as workflows; later, users build their own in an editor where computations are boxes that can be dragged in and connected.

What ECCE already has

  • Sessions: linked tasks. The NWChem and GROMACS MD studies and the reaction study (dirdyed) are built on them.
  • The Organizer's session view (SessionContextPanel) draws each task as a box, with connecting lines coloured by link type. Today it only displays; it does not edit.
  • #174 (calculation series): generate, run and combine linked calculations. This is the missing engine.
  • #175: the multi-calculation results table and profile, i.e. the combine step.

Plan

  1. Workflows as data templates, not code. A template lists the steps, how results pass between them (geometry, wavefunction, charge and multiplicity) and a final combine step. First templates, shipped with ECCE:
    • battery redox potential (#177): optimise, frequencies and solvation single point for both oxidation states, then the potential;
    • MD chain: Prepare (or attach external .gro/.top), EM, NVT, NPT, MD;
    • the existing reaction study.
  2. Run a workflow with #174, as a Session, so the session view shows its progress.
  3. The editor: make the session view editable, so computations can be dragged in as boxes, connected and saved as a new template. This needs a design round first.

External inputs stay first-class. Many GROMACS users make their .gro/.top on websites (CHARMM-GUI, LigParGen, ATB, ACPYPE), and a workflow step can start from attached files instead of an ECCE Prepare step.

Related: #174, #175, #183 (battery tracking), #177, #262, #241.

Langage dominant
C
Étoiles
10
Forks
8
Merge moyen
21 min
PR mergées (30 j)
1

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