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‎.codecov.yml‎

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coverage:
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status:
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project: # more options at https://docs.codecov.com/docs/commit-status
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default:
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target: auto # use the coverage from the base commit, fail if coverage is lower
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threshold: 0% # allow the coverage to drop by
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comment:
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layout: " diff, flags, files"
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behavior: default
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require_changes: false
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require_base: false # [true :: must have a base report to post]
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require_head: false # [true :: must have a head report to post]
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hide_project_coverage: false # [true :: only show coverage on the git diff aka patch coverage]

‎.codespell/ignore_lines.txt‎

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;; Please include filenames and explanations for each ignored line.
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;; See https://docs.openverse.org/meta/codespell.html for docs.

‎.codespell/ignore_words.txt‎

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;; Please include explanations for each ignored word (lowercase).
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;; See https://docs.openverse.org/meta/codespell.html for docs.
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;; abbreviation for "materials" often used in a journal title
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mater
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;; Frobenius norm used in np.linalg.norm
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fro

‎.flake8‎

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# As of now, flake8 does not natively support configuration via pyproject.toml
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# https://github.com/microsoft/vscode-flake8/issues/135
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[flake8]
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exclude =
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.git,
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__pycache__,
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build,
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dist,
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docs/source/conf.py
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max-line-length = 79
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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
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extend-ignore = E203

‎.github/ISSUE_TEMPLATE/bug_feature.md‎

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---
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name: Bug Report or Feature Request
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about: Report a bug or suggest a new feature!
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title: ""
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labels: ""
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assignees: ""
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---
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### Problem
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<!--
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For a bug report, please copy and paste any error messages from the application or command-line here.
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For a feature request, please state how the new functionality could benefit the community.
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-->
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### Proposed solution

‎.github/ISSUE_TEMPLATE/release_checklist.md‎

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---
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name: Release
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about: Checklist and communication channel for PyPI and GitHub release
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title: "Ready for <version-number> PyPI/GitHub release"
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labels: "release"
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assignees: ""
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---
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### PyPI/GitHub rc-release preparation checklist:
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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, 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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### PyPI/GitHub full-release preparation checklist:
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- [ ] Create a new conda environment and install the rc from PyPI (`pip install <package-name>==??`)
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- [ ] License information on PyPI is correct.
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- [ ] Docs are deployed successfully to `https://<github-username-or-orgname>/<package-name>`.
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- [ ] Successfully run all tests, tutorial examples or do functional testing.
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Please let the maintainer know that all checks are done and the package is ready for full release.
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### conda-forge release preparation checklist:
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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 `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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### Post-release checklist
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<!-- Before closing this issue, please complete the following: -->
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- [ ] Run tutorial examples and conduct functional testing using the installation guide in the README. Attach screenshots/results as comments.
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- [ ] Documentation (README, tutorials, API references, and websites) is deployed without broken links or missing figures.

‎.github/PULL_REQUEST_TEMPLATE/pull_request_template.md‎

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### What problem does this PR address?
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<!-- Provide a brief overview and link to the issue. Attach outputs, including screenshots (before/after), if helpful for the reviewer. -->
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### What should the reviewer(s) do?
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<!-- Merge the code, provide feedback, initiate a discussion, etc. -->
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<!--
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Use the following checklist items when applicable (select only what applies):
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- [ ] This PR introduces a public-facing change (e.g., figures, CLI input/output, API).
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- [ ] Documentation (e.g., tutorials, examples, README) has been updated.
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- [ ] A tracking issue or plan to update documentation exists.
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- [ ] This PR affects internal functionality only (no user-facing change).
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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: diffpy.cmistructure
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c_extension: false
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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: 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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- "*"
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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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# 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: diffpy.cmistructure
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c_extension: false
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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: diffpy.cmistructure
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# c_extension: false
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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: diffpy.cmistructure
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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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name: Check for News
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on:
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pull_request_target:
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branches:
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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:
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uses: scikit-package/release-scripts/.github/workflows/_check-news-item.yml@v0
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with:
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project: diffpy.cmistructure

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