JOSS paper on ECCE 9
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评估
- 难度
- 4/5
- 预计耗时
- 3-5 天
- 新手友好度
- 35/100
- Issue 类型
- 文档
- 描述清晰度
- 基本清楚
- 活跃度
- 活跃
调研方向
Before drafting, verify the PNNL ECCE publications and real references, confirm co-authorship and permission for teaching-use evidence, and decide whether to wait for the Umeå lab evidence. Follow the linked JOSS paper format and policies; gather evidence for the outline, then draft within JOSS’s word and section requirements. Done when the manuscript and figure meet those requirements and all claims and references have been verified by the authors.
由索引模型根据 Issue 内容生成。
描述
A paper in the Journal of Open Source Software, submitted after 9.0 leaves beta (reviewers install and test the software). JOSS: 750–1,750 words; required sections Summary, Statement of need, State of the field, Software design, Research impact statement, AI usage disclosure (format, policies).
Outline
| Section | ~Words | Content |
|---|---|---|
| Summary | 150 | what a quantum-chemistry calculation is; what ECCE does (build, set up for several codes, run locally or on a cluster, keep calculations with results, view orbitals/spectra/geometries); free on Linux, Windows, macOS |
| Statement of need | 250 | researchers using several codes and clusters; teaching (students build, run and inspect calculations); one interface and data store; ECCE-QM for teaching without installs |
| State of the field | 300 | fair, sourced comparison (Avogadro, Gabedit, IQmol, Jmol/ChimeraX, WebMO, SEAMM, commercial front ends); build-vs-contribute: reviving the original design (code registration, managed data, central server) |
| Software design | 400 | code registration; client/server split and local mode; modernisation without a rewrite (2013 behaviour as reference, seven bundled libraries replaced); ECCE-QM (libcint + libxc); verification (teaching set, CI on three systems) |
| Research impact | 250 | evidence only: PNNL-era use and publications, NWChem's GUI; teaching use (with permission); releases, downloads, packages, Zenodo DOI; regression suite |
| AI usage disclosure | 150 | Claude (model/version), where used (code, tests, documentation, manuscript drafting), kind of help, human review and validation, design decisions by the authors |
| Acknowledgements | 50 | PNNL/EMSL's original team and DOE funding; testers |
One figure: the client/server/compute diagram, or a composite screenshot.
Before drafting: PNNL's ECCE publications (real references only); co-authorship and permission to cite teaching use; whether to wait for the Umeå lab as evidence.
AI rules (JOSS): drafting with AI is allowed and disclosed. The authors verify every claim and reference and are responsible for them. Replies to editors and reviewers in the review thread are written by the authors themselves (AI only for translation); code and paper changes requested in review may be made with AI help as before. Related: #250 (citation).
- 主要语言
- C
- 星标
- 10
- 派生
- 8
- 平均合并
- 21 分钟
- 30 天内合并 PR
- 1
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