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docs: use units_GPa in ElasticityCalc examples - #243

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docs/elasticity-units-gpa
Jun 18, 2026
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docs: use units_GPa in ElasticityCalc examples#243
shyuep merged 3 commits into
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docs/elasticity-units-gpa

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@shyuep

@shyuep shyuep commented Jun 18, 2026

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Updates README and notebook usage examples to use the new units_GPa option on ElasticityCalc instead of manual eV/ų→GPa conversion.

Changes

  • README.md
    • Basic Usage example now passes units_GPa=True and drops the manual * 160.2176621 conversion (props['bulk_modulus_vrh'] is already in GPa).
    • Added a paragraph documenting the default eV/ų units, what units_GPa=True converts (elastic_tensor, bulk_modulus_vrh, shear_modulus_vrh, youngs_modulus, residuals_sum), and the _units output entry.
    • Chaining example: added units_GPa=True to its ElasticityCalc.
  • examples/Calculating MLIP properties.ipynb
    • Cell 11 (ChainedCalc key-demo) now passes units_GPa=True for consistency with the parallel run later in the notebook.

No source/docstring changes needed — ElasticityCalc already documents units_GPa.

🤖 Generated with Claude Code

Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
@shyuep

shyuep commented Jun 18, 2026

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pre-commit.ci run

shyuep and others added 2 commits June 18, 2026 09:32
pre-commit.ci runners lack outbound network for nodeenv's Node.js
download, causing the pyright hook to fail with a DNS resolution error.
The pyright[nodejs] extra ships a prebuilt Node binary, avoiding the
runtime download.

Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
pre-commit.ci disables outbound network during hook execution, but the
pyright hook fetches the pyright npm package at runtime, so it can never
pass there. Skip it on pre-commit.ci; it still runs locally and mypy is
the CI typechecker of record. Reverts the prior pyright[nodejs] attempt,
which only addressed the node binary download.

Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
@shyuep
shyuep merged commit 2c94d56 into main Jun 18, 2026
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@shyuep
shyuep deleted the docs/elasticity-units-gpa branch June 18, 2026 01:36
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codecov Bot commented Jun 18, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 93.18%. Comparing base (39311f6) to head (e62a75e).
⚠️ Report is 32 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #243      +/-   ##
==========================================
+ Coverage   93.13%   93.18%   +0.04%     
==========================================
  Files          26       26              
  Lines        1865     1864       -1     
==========================================
  Hits         1737     1737              
+ Misses        128      127       -1     

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