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pyiron / pyiron_workflow_atomistics / 25891960714
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DEFAULT BRANCH: main
Ran 14 May 2026 11:42PM UTC
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14 May 2026 11:40PM UTC coverage: 37.763%. Remained the same
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docs(notebooks): phonon thermal conductivity example (#40)

* docs(notebooks): phonon thermal conductivity example via phono3py

Adds notebooks/phonon_thermal_conductivity.ipynb demonstrating the new
`calculate_phonon_thermal_conductivity` macro end-to-end on Cu FCC with
the ASE EMT calculator: builds the engine, runs the 5-node phonon
graph, prints κ(T) on a small temperature grid, and plots the phonon
band structure + DOS + κ(T) + harmonic free-energy quantities.

Header explicitly notes that EMT is a toy potential and absolute κ values
are unphysical — the notebook teaches the workflow, not the result. Drop
in a foundation MLIP (MACE, GRACE) or DFT engine for production-quality
numbers; the graph is identical.

CI: adds `phonopy`, `phono3py`, `symfc` to .ci_support/environment.yml
so tests/integration/test_notebook_execution.py executes the new
notebook end-to-end alongside the others. All three are conda-forge
packages.

Verified locally: notebook runs in ~30s via nbclient with the same
harness CI uses (test_notebook_runs in tests/integration/).

Co-Authored-By: Claude Opus 4.7 (1M context) <noreply@anthropic.com>

* [dependabot skip] Update env file

---------

Co-authored-by: Han Mai <ligerzerof@gmail.com>
Co-authored-by: Claude Opus 4.7 (1M context) <noreply@anthropic.com>
Co-authored-by: pyiron-runner <pyiron@mpie.de>

878 of 2325 relevant lines covered (37.76%)

0.38 hits per line

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