Workflows: templates of linked computations per field, and later an editor
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评估
- 难度
- 5/5
- 预计耗时
- 一周以上
- 新手友好度
- 8/100
- Issue 类型
- 功能
- 描述清晰度
- 需要澄清
- 活跃度
- 活跃
- 领域
- desktop-dev
调研方向
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.
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描述
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
- 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.
- Run a workflow with #174, as a Session, so the session view shows its progress.
- 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.
- 主要语言
- C
- 星标
- 10
- 派生
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- 21 分钟
- 30 天内合并 PR
- 1
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