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dependabot[bot]pyiron-runnerjan-janssen
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Bump phonopy from 2.43.2 to 2.43.6 (#412)
* Bump phonopy from 2.43.2 to 2.43.6 Bumps [phonopy](https://github.com/phonopy/phonopy) from 2.43.2 to 2.43.6. - [Changelog](https://github.com/phonopy/phonopy/blob/develop/doc/changelog.md) - [Commits](phonopy/phonopy@v2.43.2...v2.43.6) --- updated-dependencies: - dependency-name: phonopy dependency-version: 2.43.6 dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <[email protected]> * [dependabot skip] Update environment * fix cell * fix chemical symbols * fix positions --------- Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> Co-authored-by: pyironrunner <[email protected]> Co-authored-by: Jan Janßen <[email protected]>
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.ci_support/environment.yml

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@@ -10,7 +10,7 @@ dependencies:
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- nglview =3.1.4
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- notebook
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- numpy =2.3.4
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- phonopy =2.43.2
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- phonopy =2.43.6
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- plotly =6.3.1
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- pymatgen =2025.6.14
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- pyscal3 =3.3.0

pyproject.toml

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@@ -53,7 +53,7 @@ surface = [
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"pymatgen==2025.6.14",
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]
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phonopy = [
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"phonopy==2.43.2",
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"phonopy==2.43.6",
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"spglib==2.6.0",
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]
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structuretoolkit/common/phonopy.py

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@@ -11,9 +11,9 @@ def phonopy_to_atoms(ph_atoms) -> Atoms:
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"""
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return Atoms(
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symbols=list(ph_atoms.get_chemical_symbols()),
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positions=list(ph_atoms.get_positions()),
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cell=list(ph_atoms.get_cell()),
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symbols=list(ph_atoms.symbols),
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positions=list(ph_atoms.positions),
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cell=list(ph_atoms.cell),
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pbc=True,
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)
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