Aiida-phonopy

Latest version: v1.2.0

Safety actively analyzes 701507 Python packages for vulnerabilities to keep your Python projects secure.

Scan your dependencies

Page 1 of 2

1.2.0

[full changelog](https://github.com/aiida-phonopy/aiida-phonopy/compare/v1.2.0...v1.1.4)

✨ New features

- `PhonopyAseWorkChain`: automated phonons using _any_ ASE calculator (ideal for ML potentials).

🗑️ Deprecations

- Deprecate python v3.8 and lower.

📚 Documentation

- Added tutorials

⬆️ Update dependencies

- Add `aiida-pythonjob` as dependency to run ASE on remote computers (e.g. ML calculators).
- Update python dependencies up to v3.12.

1.1.4

[full changelog](https://github.com/aiida-phonopy/aiida-phonopy/compare/v1.1.4...v1.1.3)

Minor release that solves a small bug, improves documentation and typing.

- Fixes:
- `RawData` was not settings the `primitive_matrix` when `is_symmetry = False`, since `Phonopy` doesn't specify it in this case; the solution is to set it to `diag(1,1,1)` when the symmetry is turned off (https://github.com/aiida-phonopy/aiida-phonopy/commit/6ef9e8e10e5d6ea6a27f75b4c38b255f3c8e9d84)
- Typo in the "Get Started" documentation (https://github.com/aiida-phonopy/aiida-phonopy/commit/57327f534a32bb1beda8596711d148f50f68e1db)

- Docs:
- Improvements to the "Get Started" page (https://github.com/aiida-phonopy/aiida-phonopy/commit/57327f534a32bb1beda8596711d148f50f68e1db)

- Tests:
- Add more tests for the data types (https://github.com/aiida-phonopy/aiida-phonopy/commit/6ef9e8e10e5d6ea6a27f75b4c38b255f3c8e9d84)

- New contributors:
- mbercx made his first contribution to the repo :tada:

1.1.3

[full changelog](https://github.com/aiida-phonopy/aiida-phonopy/compare/v1.1.3...v1.1.2)

Minor release that solves a small bug.

- Fixes:
- `generate_preprocess_data` had a typo in the typing which made validation to crash (https://github.com/aiida-phonopy/aiida-phonopy/commit/d2c32cf25ebe469797feab46d7e50dde4e7baba3)

1.1.2

[full changelog](https://github.com/aiida-phonopy/aiida-phonopy/compare/v1.1.2...v1.1.1)

Minor release that solves a small bug.

- Fixes:
- `PhonopyCalculation` crashed when `force_constants` was used as input (https://github.com/aiida-phonopy/aiida-phonopy/commit/449447aa19a495edc6a28b0333a5e6d8e1f868bb)

1.1.1

[full changelog](https://github.com/aiida-phonopy/aiida-phonopy/compare/v1.1.1...v1.1.0)

This release comes with some bug fixes of the previous version for data storage,
it improves the docstrings and typing, and finally adds the documentation.

1.1.0

[full changelog](https://github.com/aiida-phonopy/aiida-phonopy/compare/v1.1.0...v1.0.0)

In this release we apply some improvements in the way the data is stored, and refactor the calculation utils to make names shorter and more comprehensible.

Page 1 of 2

© 2025 Safety CLI Cybersecurity Inc. All Rights Reserved.