Help: "Your first calculation" as a hub with one walkthrough per code, and input/output format pages
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- 5/5
- 预计耗时
- 一周以上
- 新手友好度
- 55/100
- Issue 类型
- 文档
- 描述清晰度
- 描述清楚
- 活跃度
- 活跃
调研方向
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.
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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.
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