Refactor/debye gruneisen #205
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…for DebyeGruneisen
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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
DebyeGruneisento use static calculation helpers and addplot_vt()for plotting vs temperature/volume. - Update
tests/test_debye.pyto 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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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>
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