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[WIP] Add the finite-temperature phonon tutorial - #1604
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hrushikesh-s wants to merge 11 commits into
Draft
hrushikesh-s wants to merge 11 commits into
hrushikesh-s wants to merge 11 commits into
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This was referenced Oct 16, 2026
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Summary
Include a summary of major changes in bullet points:
tutorials/finite_temperature_phonons.ipynb, PR 6 of Plan: split the finite-temperature phonon workflow (#1560) into PRs #1585. This branch contains Add the jobs and schema of the finite-temperature phonon workflow #1600, Add the force field and VASP flows of the finite-temperature phonon workflow #1601 and [WIP] Add the docs of the finite-temperature phonon workflow #1603, which should be merged first.tests/test_data/forcefields/finite_temperature_phonons_tutorial/ft_results.json.gz. It needs only atomate2 and runs in seconds in the notebook tests. No figures are stored in the repo.tutorials.mdand linked from the docs.Additional dependencies introduced (if any)
List all new dependencies needed and justify why. While adding dependencies that bring
significantly useful functionality is perfectly fine, adding ones that add trivial
functionality, e.g., to use one single easily implementable function, is frowned upon.
Justify why that dependency is needed. Especially frowned upon are circular dependencies.
None
TODO (if any)
If this is a work-in-progress, write something about what else needs to be done.
Checklist
Work-in-progress pull requests are encouraged, but please put [WIP] in the pull request
title.
Before a pull request can be merged, the following items must be checked:
The easiest way to handle this is to run the following in the correct sequence on
your local machine. Start with running
ruffandruff formaton your new code. This willautomatically reformat your code to PEP8 conventions and fix many linting issues.
Run ruff on your code.
type check your code.
Note that the CI system will run all the above checks. But it will be much more
efficient if you already fix most errors prior to submitting the PR. It is highly
recommended that you use the pre-commit hook provided in the repository. Simply run
pre-commit installand a check will be run prior to allowing commits.