Help: "Your first calculation" as a hub with one walkthrough per code, and input/output format pages
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
- 55/100
- Issue 類型
- 文件
- 描述清晰度
- 描述清楚
- 活躍度
- 活躍
研究方向
Start with help/src/first-calculation.md and help/src/ecce-qm-files.md, then review the existing qe-first-calculation walkthrough and related issues #262 and #260. The work covers a hub, six code-specific walkthroughs verified against real runs, and four input/output format pages; it is done when those pages explain the requested steps and ECCE-used formats and link together as described.
由索引模型根據 Issue 內容生成。
描述
Requested by the maintainer (2026-10-10), for later.
1. "Your first calculation" becomes an entry page that leads to one walkthrough per code:
- Your first ECCE-QM calculation
- Your first NWChem calculation
- Your first Gaussian calculation
- Your first ORCA calculation
- Your first MOPAC calculation
- Your first Quantum ESPRESSO calculation (exists:
qe-first-calculation) - Your first GROMACS calculation (see #262)
Each walkthrough uses a small molecule, a short run on localhost, and what to look at in the viewer. Each is checked step by step against a real run of that code, as the QE page was. The current first-calculation.md keeps the steps common to all codes (project, Builder, Calculation Editor, Launcher, Viewer), and the per-code pages link back to it.
2. Input and output format pages:
- The ECCE-QM walkthrough links to the existing ECCE-QM input and output files.
- Matching pages for NWChem, ORCA, MOPAC and Gaussian: what ECCE writes into the input for each Calculation Editor setting, which output sections ECCE reads (energies, geometry, orbitals, frequencies), and what an output needs to contain to be imported. Cite each code's own manual for the full format; describe only what ECCE uses.
Related: #262 (GROMACS walkthrough), #260.
- 主要語言
- C
- 星號
- 10
- 分支
- 8
- 平均合併
- 21 分鐘
- 30 天內合併 PR
- 1
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
-
難度 2/5 1-3 小時 新手友好度 70/100
FriendsofECCE/ECCE#336 · 1 則留言 ·
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難度 4/5 3-5 天 新手友好度 25/100
FriendsofECCE/ECCE#339 ·
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難度 4/5 3-5 天 新手友好度 28/100
FriendsofECCE/ECCE#338 · 2 則留言 ·
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Basis Set Tool: periodic table cut off on the right; elements 110-118 still have placeholder names未關閉
難度 4/5 3-5 天 新手友好度 40/100
FriendsofECCE/ECCE#337 ·
-
難度 5/5 一週以上 新手友好度 8/100
FriendsofECCE/ECCE#335 ·
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