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Refactor/debye gruneisen#205

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nhew1994 merged 12 commits intomainfrom
refactor/debye-gruneisen
Feb 11, 2026
Merged

Refactor/debye gruneisen#205
nhew1994 merged 12 commits intomainfrom
refactor/debye-gruneisen

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Copilot AI review requested due to automatic review settings February 10, 2026 20:37
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Pull request overview

This PR refactors the Debye-Grüneisen implementation and its tests, introducing a new plot_vt plotting API and adding a tutorial notebook demonstrating the DebyeGruneisen workflow.

Changes:

  • Refactor DebyeGruneisen to use static calculation helpers and add plot_vt() for plotting vs temperature/volume.
  • Update tests/test_debye.py to align with the refactor (new plotting API + direct tests for static helpers).
  • Add a new example notebook for running DebyeGruneisen in Codespaces and plotting results.

Reviewed changes

Copilot reviewed 3 out of 3 changed files in this pull request and generated 7 comments.

File Description
dfttk/debye.py Refactors processing/calculation helpers and replaces prior plotting with plot_vt()
tests/test_debye.py Updates tests for the refactor and adds coverage for the static helper methods and plot_vt()
examples/debye/Al_tutorial.ipynb Adds a DebyeGruneisen tutorial notebook (Codespaces setup + plotting examples)

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nhew1994 and others added 4 commits February 10, 2026 15:43
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
… docstrings/comments in plot_vt, and adjust tests (DebyeGruneisen)
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Pull request overview

Copilot reviewed 3 out of 3 changed files in this pull request and generated 2 comments.


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for type in types:
# Should raise an error if plot is called before process
with pytest.raises(
RuntimeError, match="process\\(\\) must be called before plot\\(\\)"
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test_plot() expects the pre-process() error message to mention plot(), but DebyeGruneisen.plot_vt() raises DebyeGruneisen.process() must be called before plot_vt(). As written, this regex won’t match and the test will fail. Update the match= pattern to align with the actual plot_vt() error message (or use a looser substring/re.escape).

Suggested change
RuntimeError, match="process\\(\\) must be called before plot\\(\\)"
RuntimeError, match="process\\(\\) must be called before plot_vt\\(\\)"

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@nhew1994 nhew1994 merged commit fdfc238 into main Feb 11, 2026
6 checks passed
@nhew1994 nhew1994 deleted the refactor/debye-gruneisen branch February 11, 2026 17:29
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