pymatgen-analysis-defects

pymatgen-analysis-defects copied to clipboard

Bump pytest from 8.2.0 to 8.2.1

1

Bumps [pytest](https://github.com/pytest-dev/pytest) from 8.2.0 to 8.2.1. Release notes Sourced from pytest's releases. 8.2.1 pytest 8.2.1 (2024-05-19) Improvements #12334: Support for Python 3.13 (beta1 at the time of writing). Bug Fixes...

dependabot[bot]

[pre-commit.ci] pre-commit autoupdate

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updates: - [github.com/astral-sh/ruff-pre-commit: v0.4.4 → v0.6.9](https://github.com/astral-sh/ruff-pre-commit/compare/v0.4.4...v0.6.9) - [github.com/pre-commit/mirrors-mypy: v1.10.0 → v1.11.2](https://github.com/pre-commit/mirrors-mypy/compare/v1.10.0...v1.11.2) - [github.com/codespell-project/codespell: v2.2.6 → v2.3.0](https://github.com/codespell-project/codespell/compare/v2.2.6...v2.3.0)

pre-commit-ci[bot]

[Feature Request]: Customizing pd_entries in FormationEnergyDiagram

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### Problem I'd like to customize pd_entries in the FormationEnergyDiagram setup as shown below: ``` ents = MPR.get_entries_in_chemsys(['Mg', 'Ga', 'N']) or ents = loadfn("Ga_Mg_N.json") sc_dir = "Mg_Ga/" fed = FormationEnergyDiagram.with_directories(...

misaraty

Bumps [pytest](https://github.com/pytest-dev/pytest) from 8.2.1 to 8.3.2. Release notes Sourced from pytest's releases. 8.3.2 pytest 8.3.2 (2024-07-24) Bug fixes #12652: Resolve regression [conda]{.title-ref} environments where no longer being automatically detected. --...

dependabot[bot]

Bumps [nbmake](https://github.com/treebeardtech/nbmake) from 1.5.3 to 1.5.4. Commits 17e1223 pre-commit, poetry update and actions msg (#124) 30c3c66 Update README.md 5614fb6 Update README.md 9d4cf8a Update README.md 5dcf8ed Published new version See full...

dependabot[bot]

Bumps [pytest](https://github.com/pytest-dev/pytest) from 8.2.1 to 8.3.3. Release notes Sourced from pytest's releases. 8.3.3 pytest 8.3.3 (2024-09-09) Bug fixes #12446: Avoid calling @property (and other instance descriptors) during fixture discovery --...

dependabot[bot]

### Problem This is simply so I can track progress towards supporting numpy >= 2.0.0. ### Proposed Solution TBD. ### Alternatives _No response_

Andrew-S-Rosen

Can we use defect finder to find the vacancy

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It is really a good job for this project. I wonder if the defect finder can find the vacancy of the defects since the defect finder is based on the...

whyydsforever

Wrong definition of nᵢ and misleading “+” sign in Σ nᵢ μᵢ (`formation-energy.ipynb`)

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### Where the issue appears - Rendered page: [https://materialsproject.github.io/pymatgen-analysis-defects/content/formation-energy.html](https://materialsproject.github.io/pymatgen-analysis-defects/content/formation-energy.html) - Source file: [`docs/source/content/formation-energy.ipynb`](https://github.com/materialsproject/pymatgen-analysis-defects/blob/a3bb39b41ff3c8686cd8303b86673566aad0c7c1/docs/source/content/formation-energy.ipynb?short_path=bc39f93#L21-L23) In the file, the formation-energy formula is written as ```tex E^f[X^q] = E_{\\rm tot}[X^q] - E_{\\rm tot}[{\\rm...

Luftalian

[pre-commit.ci] pre-commit autoupdate

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updates: - [github.com/astral-sh/ruff-pre-commit: v0.4.4 → v0.11.10](https://github.com/astral-sh/ruff-pre-commit/compare/v0.4.4...v0.11.10) - [github.com/pre-commit/mirrors-mypy: v1.10.0 → v1.15.0](https://github.com/pre-commit/mirrors-mypy/compare/v1.10.0...v1.15.0) - [github.com/codespell-project/codespell: v2.2.6 → v2.4.1](https://github.com/codespell-project/codespell/compare/v2.2.6...v2.4.1) - [github.com/kynan/nbstripout: 0.7.1 → 0.8.1](https://github.com/kynan/nbstripout/compare/0.7.1...0.8.1)

pre-commit-ci[bot]