docs: tutorial for running a custom Python script on materials [SOF-8004] - #397
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VsevolodX wants to merge 5 commits into
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docs: tutorial for running a custom Python script on materials [SOF-8004]#397VsevolodX wants to merge 5 commits into
VsevolodX wants to merge 5 commits into
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Covers the custom_python_calculation.ipynb notebook: how the script reads the material and its own data files, how dependencies are declared, how the run proceeds, what the four workflow units do, and how the saved workflow is reused from the Jobs Designer. Navigation entries added to mkdocs.yml and mkdocs-guide.yml. Post-build link check passes with no broken internal links. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
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Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
The notebook uploads UTF-8 text, since an upload travels as a string in a JSON body. Section 1.3 says so, and Section 5 no longer implies that a file placed in the object storage folder by hand is covered by USER_ASSET_FILES - it is not, and the notebook's upload cell carries the lines that add such an object instead. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
An upload feeds any application: the notebook's closing example runs a QE band structure with an uploaded Si.upf. Limits and Links renumbered. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
The QE-with-uploaded-pseudo example runs through custom_shell_calculation.ipynb now; section 5 describes that flow instead of the in-notebook workflow surgery. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
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What
A tutorial page for running an arbitrary Python script against one or more
materials, covering the
custom_python_calculation.ipynbnotebook added inapi-examples#360.
Jira: SOF-8004
Contents
lang/en/docs/tutorials/other/custom-python-calculation.md, under 3.3. Toolsand Environments:
material.json, printing results as JSON,adding data files from the
uploadsfolder, declaring pip dependencies, andthe reserved file names.
cell, the script cell, and where the results appear.
why the script is fetched as a file rather than embedded.
edited script reaches it without a workflow change.
Checks
Checked 332660 internal links. No broken internal links found.{{ }}macros in the rendered page.AGENTS.md: one H1, no list directly under a heading,flat lists, third person throughout, none of the words
WRITING-STYLE.mdrules out, relative link for the same-site reference and macros for the rest.
mkdocs.ymlandmkdocs-guide.yml.Not included
Screenshots. The page is text and code only; images can follow through the
Cypress route described in
AGENTS.md.🤖 Generated with Claude Code