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

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#341 4 comentarios 0 reacciones 0 asignados Ver en GitHub

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Evaluación

Dificultad
5/5
Tiempo estimado
Más de una semana
Aptitud para principiantes
8/100
Tipo de issue
Nueva funcionalidad
Claridad
Necesita aclaración
Estado de actividad
Activo
Área
desktop-dev

Línea de trabajo

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.

Escrito por el modelo de indexación a partir del texto del issue.

Descripción

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.

Lenguaje dominante
C
Estrellas
10
Forks
8
Merge medio
21 min
PR fusionados (30 d)
1

Preparar el entorno

Este proyecto no incluye contenedor de desarrollo, Dockerfile ni guía de contribución, así que la configuración corre por tu cuenta: empieza por su README y consulta nuestra guía para la primera contribución para los pasos generales.

Primeros pasos

  1. Lee el issue completo y luego la guía de contribución del proyecto.
  2. Comenta en el issue que vas a ocuparte — evita que dos personas hagan lo mismo.
  3. Haz un fork del repositorio y trabaja en una rama.
  4. Abre un pull request que haga referencia al número del issue.

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