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Materials-Consortia / optimade-python-tools

Tools for implementing and consuming OPTIMADE APIs in Python
https://www.optimade.org/optimade-python-tools/
MIT License
68 stars 42 forks source link

Bump pymatgen from 2024.8.9 to 2024.9.10 in the python-dependencies group #2150

Closed dependabot[bot] closed 2 weeks ago

dependabot[bot] commented 2 weeks ago

Bumps the python-dependencies group with 1 update: pymatgen.

Updates pymatgen from 2024.8.9 to 2024.9.10

Release notes

Sourced from pymatgen's releases.

v2024.9.10

💥 Breaking: NumPy/Cython integer type changed from np.long/np.int_ to int64 on Windows to align with NumPy 2.x, changing the default integer type to int64 on Windows 64-bit systems in favor of the platform-dependent np.int_ type. Recommendation: Please explicitly declare dtype=np.int64 when initializing a NumPy array if it's passed to a Cythonized pymatgen function like find_points_in_spheres. You may also want to test downstream packages with NumPy 1.x on Windows in CI pipelines.

🛠 Enhancements

🐛 Bug Fixes

💥 Breaking Changes

📖 Documentation

🧹 House-Keeping

🚀 Performance

🚧 CI

💡 Refactoring

... (truncated)

Changelog

Sourced from pymatgen's changelog.

v2024.9.10

💥 Breaking: NumPy/Cython integer type changed from np.long/np.int_ to int64 on Windows to align with NumPy 2.x, changing the default integer type to int64 on Windows 64-bit systems in favor of the platform-dependent np.int_ type. Recommendation: Please explicitly declare dtype=np.int64 when initializing a NumPy array if it's passed to a Cythonized pymatgen function like find_points_in_spheres. You may also want to test downstream packages with NumPy 1.x on Windows in CI pipelines.

🛠 Enhancements

🐛 Bug Fixes

💥 Breaking Changes

📖 Documentation

🧹 House-Keeping

🚀 Performance

🚧 CI

💡 Refactoring

... (truncated)

Commits
  • 1ff1ba5 Use distinct names for artifacts (#4059)
  • 48e7c98 fix cibuildwheel: No build identifiers selected: BuildSelector(build_config='...
  • c469dd8 update docs/CHANGES.md with notes for v2024.9.10 and v2024.8.9
  • 6012a68 v2024.9.10
  • ed4de1d Fix apply_operation(fractional=True) (#4057)
  • dc6a292 Fix typo in Cp2kOutput.parse_hirshfeld `add_site_property("hirshf[i->'']eld...
  • f6b4073 Fix ruff PLC0206 and PLR6104 (#4035)
  • 13182c5 Avoid importing namespace package pymatgen directly (#4053)
  • 326beb9 Make AimsSpeciesFile a dataclass (#4054)
  • 149e115 fix typos in AimsSpeciesFile and AimsOutCalcChunk
  • Additional commits viewable in compare view


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codecov[bot] commented 2 weeks ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 90.79%. Comparing base (1069be6) to head (7b82616).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #2150 +/- ## ======================================= Coverage 90.79% 90.79% ======================================= Files 75 75 Lines 4824 4824 ======================================= Hits 4380 4380 Misses 444 444 ``` | [Flag](https://app.codecov.io/gh/Materials-Consortia/optimade-python-tools/pull/2150/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Materials-Consortia) | Coverage Δ | | |---|---|---| | [project](https://app.codecov.io/gh/Materials-Consortia/optimade-python-tools/pull/2150/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Materials-Consortia) | `90.79% <ø> (ø)` | | | [validator](https://app.codecov.io/gh/Materials-Consortia/optimade-python-tools/pull/2150/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Materials-Consortia) | `90.79% <ø> (ø)` | | Flags with carried forward coverage won't be shown. [Click here](https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Materials-Consortia#carryforward-flags-in-the-pull-request-comment) to find out more.

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ml-evs commented 2 weeks ago

Dependabot isn't smart enough to differentiate on Python versions, hoping if we close this it won't just reopen again.

dependabot[bot] commented 2 weeks ago

This pull request was built based on a group rule. Closing it will not ignore any of these versions in future pull requests.

To ignore these dependencies, configure ignore rules in dependabot.yml