Workflows: MLP (MACE) and GROMACS as workflow steps
還沒有人認領這個 Issue。
評估
- 難度
- 5/5
- 預估耗時
- 一週以上
- 新手友好度
- 15/100
- Issue 類型
- 功能
- 描述清晰度
- 基本清楚
- 活躍度
- 活躍
- 領域
- backend
研究方向
Start from WorkflowSteps::codes(), which lists the existing step types, and from how kGeometryLink passes structures between steps. The work needs design decisions first: how MLP (MACE) and GROMACS fit as step types, and how a GROMACS link would select trajectory frames. Done means both codes can be added as steps, geometry links work into and out of them, and the frame-selection link works, which the maintainers should confirm before implementation.
由索引模型根據 Issue 內容生成。
描述
A workflow can chain xTB, CREST, Vina, ORCA, ECCE-QM, Gaussian 16, CP2K, Quantum ESPRESSO, NWChem and MOPAC (WorkflowSteps::codes()). Two codes that are natural ends of a coupled study cannot be a step:
- MLP (MACE). The MLP help page describes MACE energies as for screening, not for reporting. The step that follows a screen is a refinement, so a MACE step would most often feed QE or CP2K (for example, relax many candidate structures with MACE, then refine the lowest few in QE or CP2K). Today that hand-off is manual: a new calculation from each structure.
- GROMACS. Hand-offs in both directions: QM-derived charges or a QM-optimised structure into an MD run, and MD snapshots into QM single points or spectra.
Wanted: both codes as workflow step types, with the geometry link (kGeometryLink) working into and out of them; for GROMACS, a link that passes selected frames of a trajectory to the next step. Recipes such as "MACE screen, then QE refinement of the lowest N" would follow.
Found while planning the ECCE by Example manual, whose chapters show coupled computations; until this lands they describe these two hand-offs as manual steps.
- 主要語言
- C
- 星號
- 10
- 分支
- 8
- PR 合併指標
- 30 天內沒有已合併 PR
環境準備
這個專案沒有提供開發容器、Dockerfile 或貢獻指南，環境需要你自己搭建：先看它的 README，通用步驟見我們的新手貢獻指南。
從這裡開始
- 先讀完整個 Issue，再讀專案的貢獻指南。
- 在 Issue 下留言說明你要接手 —— 這能避免兩個人做同樣的事。
- Fork 儲存庫，在一個分支上完成修改。
- 送出 Pull Request，並在描述裡引用這個 Issue 編號。
FriendsofECCE/ECCE 的其他 Issue
-
bug
難度 2/5 1-3 小時 新手友好度 72/100
FriendsofECCE/ECCE#1018 ·
-
難度 2/5 1-3 小時 新手友好度 70/100
FriendsofECCE/ECCE#336 · 1 則留言 ·
-
enhancement
難度 5/5 一週以上 新手友好度 20/100
FriendsofECCE/ECCE#1021 ·
-
enhancement
難度 4/5 3-5 天 新手友好度 20/100
FriendsofECCE/ECCE#1017 ·
-
enhancement
難度 5/5 一週以上 新手友好度 15/100
FriendsofECCE/ECCE#1016 · 1 則留言 ·
查看 FriendsofECCE/ECCE 的全部 Issue
相似的 Issue
-
Status: Opened
難度 2/5 1-3 小時 新手友好度 64/100
維護者通常 1 天內回覆
-
難度 2/5 1-3 小時 新手友好度 62/100
immortalwrt/immortalwrt#2522 ·
-
難度 2/5 1-3 小時 新手友好度 72/100
維護者通常 1 天內回覆
-
severity: low
難度 2/5 1-3 小時 新手友好度 64/100
luainkernel/lunatik#2530 ·
維護者通常 1 天內回覆
-
難度 2/5 1-3 小時 新手友好度 82/100
conan-io/conan#20500 · 1 則留言 ·
維護者通常 1 天內回覆