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JOSS paper on ECCE 9

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Évaluation

Difficulté
4/5
Temps estimé
3-5 jours
Accessibilité débutants
35/100
Type d'issue
Documentation
Clarté
Plutôt claire
Activité
Active
Domaine
documentation

Piste de recherche

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.

Rédigé par le modèle d'indexation à partir du texte de l'issue.

Description

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).

Langage dominant
C
Étoiles
10
Forks
8
Merge moyen
21 min
PR mergées (30 j)
1

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Ce projet ne fournit ni conteneur de développement, ni Dockerfile, ni guide de contribution : l'installation est à votre charge. Commencez par son README, et consultez notre guide de la première contribution pour les étapes générales.

Par où commencer

  1. Lisez l'issue en entier, puis le guide de contribution du projet.
  2. Signalez en commentaire que vous la prenez — cela évite que deux personnes fassent le même travail.
  3. Forkez le dépôt et travaillez sur une branche.
  4. Ouvrez une pull request qui référence le numéro de l'issue.

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