Open
Conversation
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #7205 +/- ##
==========================================
- Coverage 79.86% 79.84% -0.01%
==========================================
Files 566 566
Lines 43936 43943 +7
==========================================
Hits 35084 35084
- Misses 8852 8859 +7 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
|
CalcJob concepts, static script, cleaner UX
Intro:
- Add teaser section heading with TODO checklist for showcasing key
features (WorkGraph, error handling, querying, visualization)
- Fix module count: six → seven
Module 1:
- Add tip about `verdi node graph generate <PK>` CLI alternative
Module 2:
- Introduce CalcJob concept properly before first use, explain
difference to calcfunction, link to topics/how-to docs
- Reference static script file (gp/reaction-diffusion.py) via
literalinclude + dropdown instead of writing 100-line script
on-the-fly
- Make work_dir creation visible (was hidden as tutorial_dir)
- Access output via node.outputs (AiiDA pattern) instead of results dict
- Hide parser function cell (hide-cell tag)
- Fix failure demo: remove outputs/parser from failing run so
aiida-shell surfaces the actual non-zero exit status instead of
misleading 303
- Put load_profile instructions in proper code block
- Suppress write_text() return value ("80") with semicolons
- Rephrase Computer/Code section to acknowledge verdi presto
- Add cross-references to topics:calculations, how-to:run-codes,
how-to:plugin-codes throughout
- Update learning objectives and summary to match actual content
Move inline code snippets (simulation script, parser, plotting) from
markdown code cells to standalone `.py` files under `include/`. This
enables LSP support (type checking, autocomplete) for tutorial code and
uses `{literalinclude}` + `{dropdown}` for display, `%run -i` for
notebook execution.
All three files pass mypy --strict, and ruff:
Also updates module1.md to use `%run -i include/plot_fields.py` instead
of inline matplotlib code.
Tutorials infrastructure:
- Add `_ext/inline_downloads.py` Sphinx extension that post-processes
downloaded notebooks: inlines `%run -i` files, converts MyST
admonitions to HTML alert divs, dropdowns to `<details>`,
literalinclude to code blocks, and strips MyST-only roles/labels —
making notebooks fully self-contained and Jupyter-compatible
- Add `{nb-download}` links to module1 and module2 for one-click
download
- Register extension in conf.py
Content:
- Add `teaser.md`: user-focused preview of AiiDA capabilities
(monitoring, error recovery, querying, provenance, sharing, workflow
extensibility)
- Convert `index.rst` → `index.md` (MyST); separate "AiiDA in Action"
card above the module grid; update redirects.txt accordingly
- Generalize example-specific language in headings, learning objectives,
and module tables across intro.md, module3.md, and module6.md
Tutorial code cleanup:
- Extract inline `simulate()` from module1.md to typed
`include/simulate.py` with `SimParams(TypedDict)`, loaded via `%run
-i`
- Extract provenance graph boilerplate to `include/plot_provenance.py`
- Add IPython magic commands note in module1.md explaining `%run -i`,
`%verdi`, and `%load_ext aiida`
- Pre-register `InstalledCode('python3')` in module2.md hidden cell so
`verdi process list` shows `python3@localhost` instead of full venv
path
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Rendered view here:
https://aiida--7205.org.readthedocs.build/projects/aiida-core/en/7205/tutorials/index.html