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skpkg: use package update to run skpkg on files
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‎.flake8‎

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__pycache__,
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build,
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dist,
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doc/source/conf.py
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# huge loops in crystal.py
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docs/source/conf.py
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max-line-length = 99
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# Ignore some style 'errors' produced while formatting by 'black'
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# https://black.readthedocs.io/en/stable/guides/using_black_with_other_tools.html#labels-why-pycodestyle-warnings

‎.github/ISSUE_TEMPLATE/release_checklist.md‎

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- [ ] All PRs/issues attached to the release are merged.
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- [ ] All the badges on the README are passing.
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- [ ] License information is verified as correct. If you are unsure, please comment below.
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- [ ] Locally rendered documentation contains all appropriate pages, including API references (check no modules are
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missing), tutorials, and other human-written text is up-to-date with any changes in the code.
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- [ ] Locally rendered documentation contains all appropriate pages, tutorials, and other human-written text is up-to-date with any changes in the code.
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- [ ] All API references are included. To check this, run `conda install scikit-package` and then `package build api-doc`. Review any edits made by rerendering the docs locally.
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- [ ] Installation instructions in the README, documentation, and the website are updated.
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- [ ] Successfully run any tutorial examples or do functional testing with the latest Python version.
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- [ ] Grammar and writing quality are checked (no typos).
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- [ ] Install `pip install build twine`, run `python -m build` and `twine check dist/*` to ensure that the package can be built and is correctly formatted for PyPI release.
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- [ ] Dispatch matrix testing to test the release on all Python versions and systems. If you do not have permission to run this workflow, tag the maintainer and say `@maintainer, please dispatch matrix testing workflow`.
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Please tag the maintainer (e.g., @username) in the comment here when you are ready for the PyPI/GitHub release. Include any additional comments necessary, such as version information and details about the pre-release here:
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<!-- After the maintainer releases the PyPI package, please check the following when creating a PR for conda-forge release.-->
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- [ ] Ensure that the full release has appeared on PyPI successfully.
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- [ ] New package dependencies listed in `conda.txt` and `test.txt` are added to `meta.yaml` in the feedstock.
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- [ ] New package dependencies listed in `conda.txt` and `tests.txt` are added to `meta.yaml` in the feedstock.
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- [ ] Close any open issues on the feedstock. Reach out to the maintainer if you have questions.
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- [ ] Tag the maintainer for conda-forge release.
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‎.github/workflows/build-and-publish-docs-on-dispatch.yml‎

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name: Build and Publish Docs on Dispatch
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on:
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workflow_dispatch:
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jobs:
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get-python-version:
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uses: scikit-package/release-scripts/.github/workflows/_get-python-version-latest.yml@v0
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with:
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python_version: 0
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docs:
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uses: scikit-package/release-scripts/.github/workflows/_release-docs.yml@v0
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with:
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project: pyobjcryst
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c_extension: true
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headless: false
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python_version: ${{ fromJSON(needs.get-python-version.outputs.latest_python_version) }}

‎.github/workflows/build-wheel-release-upload.yml‎

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name: Release (GitHub/PyPI) and Deploy Docs
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name: Build Wheel and Release
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# Trigger on tag push or manual dispatch.
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# Tag and release privilege are verified inside the reusable workflow.
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on:
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workflow_dispatch:
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push:
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tags:
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- "*" # Trigger on all tags initially, but tag and release privilege are verified in _build-wheel-release-upload.yml
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- "*"
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# ── Release modality ──────────────────────────────────────────────────────────
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# Three options are provided below. Only ONE job should be active at a time.
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# To switch: comment out the active job and uncomment your preferred option,
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# then commit the change to main before tagging a release.
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# ─────────────────────────────────────────────────────────────────────────────
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jobs:
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release:
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# Option 1 (default): Release to GitHub, publish to PyPI, and deploy docs.
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#
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# The wheel is uploaded to PyPI so users can install with `pip install`.
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# A GitHub release is created with the changelog as the release body, and
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# the Sphinx documentation is rebuilt and deployed to GitHub Pages.
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#
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# Choose this for open-source packages distributed via PyPI and/or
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# conda-forge where broad public availability is the goal.
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build-release:
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uses: scikit-package/release-scripts/.github/workflows/_build-wheel-release-upload.yml@v0
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with:
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project: pyobjcryst
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c_extension: true
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maintainer_GITHUB_username: sbillinge
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maintainer_github_username: sbillinge
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secrets:
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PYPI_TOKEN: ${{ secrets.PYPI_TOKEN }}
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PAT_TOKEN: ${{ secrets.PAT_TOKEN }}
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# Option 2: Release to GitHub and deploy docs, without publishing to PyPI.
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#
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# A GitHub release is created and the Sphinx docs are deployed, but the
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# wheel is not uploaded to PyPI. The source code remains publicly visible
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# on GitHub and can be installed directly from there.
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#
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# Choose this when the package is public but you prefer to keep it off the
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# default pip index — for example, if you distribute via conda-forge only,
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# or if the package is not yet ready for a permanent PyPI presence.
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#
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# To use: comment out Option 1 above and uncomment the lines below.
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# build-release-no-pypi:
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# uses: scikit-package/release-scripts/.github/workflows/_build-release-github-no-pypi.yml@v0
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# with:
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# project: pyobjcryst
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# c_extension: true
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# maintainer_github_username: sbillinge
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# secrets:
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# PAT_TOKEN: ${{ secrets.PAT_TOKEN }}
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# Option 3: Release to GitHub with wheel, license, and instructions bundled
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# as a downloadable zip attached to the GitHub release asset.
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#
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# The wheel is built and packaged together with INSTRUCTIONS.txt and the
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# LICENSE file into a zip that is attached directly to the GitHub release.
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# Users with access to the (private) repo download the zip, follow the
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# instructions inside, and install locally with pip. No PyPI or conda-forge
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# upload occurs, and no docs are deployed.
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#
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# Choose this for private or restricted packages where distribution must be
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# controlled: only users with repo access can download the release asset,
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# making the GitHub release itself the distribution channel.
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#
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# To use: comment out Option 1 above and uncomment the lines below.
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# build-release-private:
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# uses: scikit-package/release-scripts/.github/workflows/_build-release-github-private-pure.yml@v0
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# with:
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# project: pyobjcryst
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# maintainer_github_username: sbillinge
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# secrets:
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# PAT_TOKEN: ${{ secrets.PAT_TOKEN }}

‎.github/workflows/check-news-item.yml‎

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on:
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pull_request_target:
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branches:
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- main
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- main # GitHub does not evaluate expressions in trigger filters; edit this value if your base branch is not main
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jobs:
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check-news-item:

.github/workflows/matrix-and-codecov-on-merge-to-main.yml renamed to .github/workflows/matrix-and-codecov.yml

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name: CI
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name: Matrix and Codecov
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on:
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push:
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branches:
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- main
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# push:
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# branches:
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# - main
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release:
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types:
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- prereleased

‎.github/workflows/publish-docs-on-release.yml‎

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‎.github/workflows/tests-on-pr.yml‎

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- "**"
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‎CODE-OF-CONDUCT.rst‎

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Instances of abusive, harassing, or otherwise unacceptable behavior may be
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reported to the community leaders responsible for enforcement at
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sb2896@columbia.edu. All complaints will be reviewed and investigated promptly and fairly.
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sbillinge@ucsb.edu. All complaints will be reviewed and investigated promptly and fairly.
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All community leaders are obligated to respect the privacy and security of the
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reporter of any incident.

‎LICENSE-DANSE.rst‎

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http://www.diffpy.org/
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or email Prof. Simon Billinge at sb2896@columbia.edu
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or email Prof. Simon Billinge at sbillinge@ucsb.edu
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Redistribution and use in source and binary forms, with or without
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modification, are permitted provided that the following conditions

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