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Tutorial videos: planned list

Aperta
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Valutazione

Difficoltà
4/5
Tempo stimato
3-5 giorni
Idoneità per principianti
48/100
Tipo di issue
Documentazione
Chiarezza
Abbastanza chiara
Stato di attività
Attiva
Stack tecnologico
linux
Ambito
documentation

Direzione di ricerca

Start with the planned tutorial list and its recording notes; the issue names no source files or tests to inspect. Pick one tutorial and use its listed topics to plan the recording and narration; done means producing a short English and Swedish video with separately recorded voice, subtitles, chapters, and the described title and end cards.

Scritto dal modello di indicizzazione a partire dal testo della issue.

Descrizione

Planned short tutorial videos (each a few minutes, English and Swedish, voice recorded separately, subtitles and chapters). Umbrella: #269.

Done

  • Your first ORCA calculation with ECCE (water, optimisation and frequencies) — https://youtu.be/8NzblPZJl5k
  • Your first calculation with ECCE-QM (water) — https://youtu.be/HQarL7NbFjk
  • Loading a structure and calculating its energy (CO from the Teaching library, ECCE-QM single point)

Planned

  1. Drawing and building molecules. The Builder's tools on one molecule that needs all of them, e.g. trans-[PdCl2(PPh3)2]: metal and coordination shape, Cl and P, phenyl rings from the library, bond orders and metal bonds, Add Hydrogen, Clean, measuring, symmetry (Find, Sym. Clean). Uses the new Ligands folder. Record after #286 (element tool) is in.
  2. Adding codes and queues. Register Machines on localhost: finding programs, environment variables (e.g. NBO for ORCA/Gaussian), discovering and saving queues.
  3. Adding a remote HPC cluster. Register Machines for a cluster: connection, ssh keys, queue manager, a test submission.
  4. Looking at results. A tour of the Viewer: MOs and their composition, ESP surface, vibrations and the IR spectrum, charge schemes, dipole.
  5. Importing a calculation. Results from a job run outside ECCE.
  6. The example calculations. What ships with ECCE and what each example shows.
  7. Setting up ECCE for a class. A central server and student accounts, from the teacher's side.
  8. Comparing charge schemes. One molecule with Mulliken, Löwdin, CHELPG, Hirshfeld and NPA side by side.
  9. A tour of what ECCE can do (capability overview).

Recording notes: OBS canvas and output 1920×1200, conky stopped; the assembler crops the top bar and bottom panel, cuts idle stretches, and adds the title and end cards (design 2, centred). The narration script is written from the screen recording.

Lingua principale
C
Stelle
10
Fork
8
Merge medio
21m
PR unite (30g)
1

Preparare l'ambiente

Questo progetto non fornisce container di sviluppo, Dockerfile né guida per i contributori, quindi l'ambiente è a tuo carico: parti dal suo README e consulta la nostra guida al primo contributo per i passaggi generali.

Come iniziare

  1. Leggi tutta la issue e poi la guida ai contributi del progetto.
  2. Commenta sulla issue per dire che te ne occupi tu — evita che due persone facciano lo stesso lavoro.
  3. Fai un fork del repository e lavora su un branch.
  4. Apri una pull request che faccia riferimento al numero della issue.

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