mxlmodels 1.0.0__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (35) hide show
  1. mxlmodels-1.0.0/.gitattributes +9 -0
  2. mxlmodels-1.0.0/.github/ISSUE_TEMPLATE/bug_report.md +7 -0
  3. mxlmodels-1.0.0/.github/ISSUE_TEMPLATE/discussion.md +9 -0
  4. mxlmodels-1.0.0/.github/ISSUE_TEMPLATE/feature_request.md +8 -0
  5. mxlmodels-1.0.0/.github/dependabot.yml +17 -0
  6. mxlmodels-1.0.0/.github/workflows/docs.yml +43 -0
  7. mxlmodels-1.0.0/.github/workflows/python-publish.yml +55 -0
  8. mxlmodels-1.0.0/.github/workflows/release-to-slack.yml +77 -0
  9. mxlmodels-1.0.0/.github/workflows/tests.yml +30 -0
  10. mxlmodels-1.0.0/.gitignore +15 -0
  11. mxlmodels-1.0.0/.pre-commit-config.yaml +10 -0
  12. mxlmodels-1.0.0/.python-version +1 -0
  13. mxlmodels-1.0.0/.vscode/settings.json +63 -0
  14. mxlmodels-1.0.0/CONTRIBUTING.md +17 -0
  15. mxlmodels-1.0.0/LICENSE +21 -0
  16. mxlmodels-1.0.0/PKG-INFO +68 -0
  17. mxlmodels-1.0.0/README.md +41 -0
  18. mxlmodels-1.0.0/SECURITY.md +21 -0
  19. mxlmodels-1.0.0/docs/assets/logo.png +0 -0
  20. mxlmodels-1.0.0/pyproject.toml +140 -0
  21. mxlmodels-1.0.0/src/mxlmodels/__init__.py +34 -0
  22. mxlmodels-1.0.0/src/mxlmodels/dyn_entro.py +184 -0
  23. mxlmodels-1.0.0/src/mxlmodels/ebeling2026.py +2375 -0
  24. mxlmodels-1.0.0/src/mxlmodels/lotka_volterra_v1.py +92 -0
  25. mxlmodels-1.0.0/src/mxlmodels/lotka_volterra_v2.py +83 -0
  26. mxlmodels-1.0.0/src/mxlmodels/matuszynska2016_npq.py +683 -0
  27. mxlmodels-1.0.0/src/mxlmodels/matuszynska2016_phd.py +864 -0
  28. mxlmodels-1.0.0/src/mxlmodels/matuszynska2019.py +1469 -0
  29. mxlmodels-1.0.0/src/mxlmodels/poolman2000.py +685 -0
  30. mxlmodels-1.0.0/src/mxlmodels/pop_dyn.py +69 -0
  31. mxlmodels-1.0.0/src/mxlmodels/py.typed +0 -0
  32. mxlmodels-1.0.0/src/mxlmodels/saadat2021.py +1871 -0
  33. mxlmodels-1.0.0/src/mxlmodels/trip_dyn.py +115 -0
  34. mxlmodels-1.0.0/src/mxlmodels/yokota1985.py +170 -0
  35. mxlmodels-1.0.0/uv.lock +1502 -0
@@ -0,0 +1,9 @@
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+ # GitHub syntax highlighting
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+ pixi.lock linguist-language=YAML
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+
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+ # proper line endings
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+ * text=auto eol=lf
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+ *.{cmd,[cC][mM][dD]} text eol=crlf
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+ *.{bat,[bB][aA][tT]} text eol=crlf
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+ # SCM syntax highlighting & preventing 3-way merges
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+ pixi.lock merge=binary linguist-language=YAML linguist-generated=true
@@ -0,0 +1,7 @@
1
+ ---
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+ name: "\U0001F41B Bug report"
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+ about: "Create a report to help us improve"
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+ title: ''
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+ labels: bug
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+ assignees: ''
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+ ---
@@ -0,0 +1,9 @@
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+ ---
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+ name: "\U0001F5E8 Discussion"
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+ about: "Create a discussion"
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+ title: ''
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+ labels: bug
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+ assignees: ''
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+ ---
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+
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+ ## Discussion
@@ -0,0 +1,8 @@
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+ ---
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+ name: "\U0001F680 Feature Request"
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+ about: "I have a suggestion (and may want to implement it \U0001F642)!"
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+ title: ''
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+ labels: 'enhancement'
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+ assignees: ''
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+
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+ ---
@@ -0,0 +1,17 @@
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+ version: 2
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+
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+ updates:
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+ - package-ecosystem: "uv"
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+ directory: "/"
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+ schedule:
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+ interval: "weekly"
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+ day: "monday"
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+ time: "05:00"
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+ assignees:
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+ - "marvinvanaalst"
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+ commit-message:
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+ prefix: "build(deps): "
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+ groups:
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+ dependencies:
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+ patterns:
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+ - "*"
@@ -0,0 +1,43 @@
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+ name: documentation
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+
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+ on:
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+ release:
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+ types: [published]
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+ workflow_dispatch: {}
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+
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+ permissions:
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+ contents: write
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+
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+ jobs:
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+ build-documentation:
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+ runs-on: ubuntu-latest
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+ steps:
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+ - uses: actions/checkout@v4
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+ with:
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+ fetch-depth: 0 # fetch all commits/branches
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+
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+ - name: Configure Git Credentials
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+ run: |
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+ git config user.name github-actions[bot]
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+ git config user.email 41898282+github-actions[bot]@users.noreply.github.com
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+
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+ - name: Install uv
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+ uses: astral-sh/setup-uv@v4
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+
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+ - name: Set up Python
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+ run: uv python install 3.13
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+
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+ - name: Set Python version
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+ run: uv venv --python 3.13
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+
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+ - run: echo "cache_id=$(date --utc '+%V')" >> $GITHUB_ENV
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+ - uses: actions/cache@v4
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+ with:
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+ key: mkdocs-material-${{ env.cache_id }}
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+ path: .cache
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+ restore-keys: |
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+ mkdocs-material-
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+ - run: uv sync --all-extras --all-groups
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+ - run: uv run python -c "import toml;print('VERSION={}'.format(toml.load(open('pyproject.toml'))['project']['version']))" >> $GITHUB_ENV
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+ - run: uv run mike deploy --update-aliases --push ${{ env.VERSION }} latest
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+ - run: uv run mike set-default --push latest
@@ -0,0 +1,55 @@
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+ name: Upload Python Package
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+
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+ on:
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+ release:
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+ types: [published]
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+ workflow_dispatch: {}
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+
8
+ permissions:
9
+ contents: read
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+
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+ jobs:
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+ release-build:
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+ runs-on: ubuntu-latest
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+ steps:
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+ - uses: actions/checkout@v4
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+
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+ - name: Install uv
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+ uses: astral-sh/setup-uv@v4
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+
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+ - name: Set up Python
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+ run: uv python install 3.13
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+
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+ - name: Set Python version
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+ run: uv venv --python 3.13
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+
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+ - name: Build release distribution
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+ run: uv build
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+
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+ - name: Upload distributions
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+ uses: actions/upload-artifact@v4
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+ with:
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+ name: release-dists
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+ path: dist/
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+
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+ pypi-publish:
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+ runs-on: ubuntu-latest
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+ needs:
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+ - release-build
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+ permissions:
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+ id-token: write
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+
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+ environment:
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+ name: pypi
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+
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+ steps:
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+ - name: Retrieve release distributions
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+ uses: actions/download-artifact@v4
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+ with:
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+ name: release-dists
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+ path: dist/
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+
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+ - name: Publish release distributions to PyPI
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+ uses: pypa/gh-action-pypi-publish@release/v1
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+ with:
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+ packages-dir: dist/
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+ name: Notify Slack on Release
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+
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+ on:
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+ release:
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+ types: [published]
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+
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+ jobs:
8
+ notify:
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+ runs-on: ubuntu-latest
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+
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+ steps:
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+ - name: Send release notification to Slack
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+ env:
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+ SLACK_WEBHOOK_URL: ${{ secrets.SLACK_WEBHOOK_URL }}
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+ RELEASE_NAME: ${{ github.event.release.name }}
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+ RELEASE_TAG: ${{ github.event.release.tag_name }}
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+ RELEASE_BODY: ${{ github.event.release.body }}
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+ RELEASE_URL: ${{ github.event.release.html_url }}
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+ REPO: ${{ github.repository }}
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+ run: |
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+ payload=$(jq -n \
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+ --arg text "*New Release Published* :tada:" \
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+ --arg repo "$REPO" \
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+ --arg name "$RELEASE_NAME" \
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+ --arg tag "$RELEASE_TAG" \
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+ --arg body "$RELEASE_BODY" \
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+ --arg url "$RELEASE_URL" \
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+ '{
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+ text: $text,
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+ blocks: [
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+ {
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+ type: "section",
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+ text: {
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+ type: "mrkdwn",
35
+ text: "*New Release Published* :tada:"
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+ }
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+ },
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+ {
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+ type: "section",
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+ fields: [
41
+ { type: "mrkdwn", text: "*Repository:*\n\($repo)" },
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+ { type: "mrkdwn", text: "*Tag:*\n\($tag)" }
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+ ]
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+ },
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+ {
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+ type: "section",
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+ text: {
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+ type: "mrkdwn",
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+ text: "*Release:*\n\($name)"
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+ }
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+ },
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+ {
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+ type: "section",
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+ text: {
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+ type: "mrkdwn",
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+ text: "*Notes:*\n\($body)"
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+ }
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+ },
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+ {
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+ type: "actions",
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+ elements: [
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+ {
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+ type: "button",
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+ text: {
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+ type: "plain_text",
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+ text: "View Release"
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+ },
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+ url: $url
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+ }
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+ ]
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+ }
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+ ]
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+ }')
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+
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+ curl -X POST -H 'Content-type: application/json' \
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+ --data "$payload" \
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+ "$SLACK_WEBHOOK_URL"
@@ -0,0 +1,30 @@
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+ name: ci
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+
3
+ on:
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+ pull_request:
5
+ branches:
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+ - main
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+
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+ permissions:
9
+ contents: write
10
+
11
+ jobs:
12
+ default-tests:
13
+ runs-on: ubuntu-latest
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+ steps:
15
+ - uses: actions/checkout@v4
16
+
17
+ - name: Install uv
18
+ uses: astral-sh/setup-uv@v4
19
+
20
+ - name: Set up Python
21
+ run: uv python install 3.13
22
+
23
+ - name: Set Python version
24
+ run: uv venv --python 3.13
25
+
26
+ - name: Set up environment
27
+ run: uv sync --all-extras --all-groups
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+
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+ - name: Run tests
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+ run: uv run pytest -m "not extensive" --disable-warnings tests/
@@ -0,0 +1,15 @@
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+ # Python-generated files
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+ __pycache__/
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+ *.py[oc]
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+ build/
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+ dist/
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+ wheels/
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+ *.egg-info
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+
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+ # Virtual environments
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+ .venv
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+
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+ # AI config files
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+ .github/copilot-instructions.md
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+ .claude
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+ CLAUDE.md
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+ repos:
2
+ # Lint & format
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+ - repo: https://github.com/astral-sh/ruff-pre-commit
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+ rev: v0.12.0
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+ hooks:
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+ - id: ruff
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+ types_or: [ python, pyi, jupyter ]
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+ args: [ --fix ]
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+ - id: ruff-format
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+ types_or: [ python, pyi, jupyter ]
@@ -0,0 +1 @@
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+ 3.13
@@ -0,0 +1,63 @@
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+ {
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+ "[python]": {
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+ "editor.rulers": [
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+ 88
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+ ]
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+ },
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+ "[toml]": {
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+ "editor.defaultFormatter": "tamasfe.even-better-toml"
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+ },
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+ "evenBetterToml.formatter.alignComments": true,
11
+ "evenBetterToml.formatter.alignEntries": true,
12
+ "evenBetterToml.formatter.allowedBlankLines": 2,
13
+ "evenBetterToml.formatter.columnWidth": 79,
14
+ "evenBetterToml.formatter.crlf": false,
15
+ "evenBetterToml.formatter.indentTables": false,
16
+ "evenBetterToml.formatter.indentEntries": false,
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+ "evenBetterToml.formatter.reorderInlineTables": true,
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+ "evenBetterToml.formatter.trailingNewline": true,
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+ "evenBetterToml.formatter.arrayAutoCollapse": false,
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+ "evenBetterToml.formatter.arrayAutoExpand": true,
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+ "evenBetterToml.formatter.arrayTrailingComma": true,
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+ "evenBetterToml.formatter.reorderKeys": true,
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+ "files.exclude": {
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+ "**/__pycache__": true,
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+ "**/_minted-main": true,
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+ "**/*.aux": true,
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+ "**/*.bbl": true,
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+ "**/*.bcf": true,
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+ "**/*.blg": true,
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+ "**/*.dvi": true,
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+ "**/*.egg-info": true,
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+ "**/*.fdb_latexmk": true,
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+ "**/*.fls": true,
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+ "**/*.glsdefs": true,
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+ "**/*.lof": true,
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+ "**/*.log": true,
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+ "**/*.lot": true,
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+ "**/*.mypy_cache": true,
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+ "**/*.out": true,
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+ "**/*.pixi": true,
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+ "**/*.pytest_cache": true,
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+ "**/*.ruff_cache": true,
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+ "**/*.run.xml": true,
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+ "**/*.synctex.gz": true,
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+ "**/*.toc": true,
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+ // envs
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+ "**/*.venv": true,
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+ "**/*dist": true,
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+ "**/*synctex(busy)": true
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+ },
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+ "notebook.output.textLineLimit": 50,
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+ "python.defaultInterpreterPath": "${workspaceFolder}/.venv/bin/python",
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+ "python.terminal.activateEnvironment": false,
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+ "ruff.interpreter": [
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+ "${workspaceFolder}/.venv/bin/python"
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+ ],
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+ "terminal.integrated.env.linux": {
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+ "UV_PROJECT_ENVIRONMENT": "${workspaceFolder}/.venv"
59
+ },
60
+ "terminal.integrated.env.osx": {
61
+ "UV_PROJECT_ENVIRONMENT": "${workspaceFolder}/.venv"
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+ }
63
+ }
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+ All contributions, bug reports, bug fixes, documentation improvements, enhancements and ideas are welcome.
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+ In order to contribute:
3
+
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+ 1. [Fork the project](https://github.com/Computational-Biology-Aachen/mxlpy)
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+ 2. Improve or extend the project
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+ 3. Create unit tests for your added / improved features in the respective [test directory](https://github.com/Computational-Biology-Aachen/mxlpy/tree/main/tests). The old test suite mostly uses the standard [unittest](https://docs.python.org/3/library/unittest.html) library, however new tests are written with [pytest](https://docs.pytest.org/en/latest/). If you are not familiar with pytest you can still use the unittest interface, as pytest supports both test styles.
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+ 4. Create a [pull request](https://docs.github.com/de/pull-requests/collaborating-with-pull-requests/proposing-changes-to-your-work-with-pull-requests/creating-a-pull-request)
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+
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+ Your work will then be reviewed as soon as possible (suggestions about some changes, improvements or alternatives may be given).
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+
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+ ## Coding standards
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+
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+ In order for your improvements to be accepted, please make sure that you added tests in the respective subfolder of the [test directory](https://github.com/Computational-Biology-Aachen/mxlpy/tree/main/tests).
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+ We also ask you to write proper documentation in the [NumPy / SciPy style](https://docs.scipy.org/doc/numpy/docs/howto_document.html) and
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+ that you name your functions according to [pep8](http://pep8.org/). Further, please use the supplied [pre-commit](https://pre-commit.com/) hook, to make sure that your code passes our guidelines.
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+
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+ Thank you for participating!
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+ MIT License
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+
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+ Copyright (c) [2025] [Marvin van Aalst, Anna Matuszyńska]
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+
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+ Permission is hereby granted, free of charge, to any person obtaining a copy
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+ of this software and associated documentation files (the "Software"), to deal
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+ in the Software without restriction, including without limitation the rights
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+ to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
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+ copies of the Software, and to permit persons to whom the Software is
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+ furnished to do so, subject to the following conditions:
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+
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+ The above copyright notice and this permission notice shall be included in all
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+ copies or substantial portions of the Software.
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+
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+ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
16
+ IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
17
+ FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
18
+ AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
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+ LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
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+ OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
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+ SOFTWARE.
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+ Metadata-Version: 2.4
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+ Name: mxlmodels
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+ Version: 1.0.0
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+ Summary: MxlModels is a Python package of reference mechanistic models.
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+ Author-email: Marvin van Aalst <marvin.vanaalst@gmail.com>
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+ Maintainer-email: Marvin van Aalst <marvin.vanaalst@gmail.com>
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+ License-Expression: MIT
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+ License-File: LICENSE
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+ Keywords: metabolic,modelling,ode
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+ Classifier: Development Status :: 5 - Production/Stable
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+ Classifier: Environment :: Console
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+ Classifier: Intended Audience :: Developers
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+ Classifier: Intended Audience :: Science/Research
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+ Classifier: License :: OSI Approved :: MIT License
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+ Classifier: Operating System :: MacOS
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+ Classifier: Operating System :: Microsoft :: Windows
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+ Classifier: Operating System :: OS Independent
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+ Classifier: Operating System :: POSIX
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+ Classifier: Operating System :: Unix
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+ Classifier: Programming Language :: Python :: 3
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+ Classifier: Programming Language :: Python :: 3.11
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+ Classifier: Topic :: Scientific/Engineering
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+ Classifier: Topic :: Software Development
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+ Requires-Python: >=3.13
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+ Requires-Dist: mxlpy>=0.38.0
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+ Description-Content-Type: text/markdown
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+
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+ <p align="center">
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+ <img src="https://raw.githubusercontent.com/Computational-Biology-Aachen/mxl-models/refs/heads/main/docs/assets/logo.png" width="400px" alt='mxlmodels-logo'>
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+ </p>
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+
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+ # MxlModels
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+
34
+ `MxlModels` is a Python package of reference mechanistic models.
35
+ It contains the same models as in the [MxlBricks](https://github.com/Computational-Biology-Aachen/mxl-bricks) repo, but written as single, flat files to make inspection easier.
36
+
37
+ Usually, these here will be created by codegen from [MxlBricks](https://github.com/Computational-Biology-Aachen/mxl-bricks).
38
+
39
+ ## Installation
40
+
41
+ You can install mxlpy using pip: `pip install mxlmodels`.
42
+
43
+ Done. Simple as that.
44
+
45
+ ## Models
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+
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+ | Name | Description |
48
+ | -------------------- | --------------------------------------------------------------------------- |
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+ | Yokota 1985 | Photorespiration |
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+ | Poolman 2000 | CBB cycle, based on Pettersson & Ryde-Pettersson 1988 |
51
+ | Ebenhöh 2011 | PSII & two-state quencher & ATP synthase |
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+ | Ebenhöh 2014 | PETC & state transitions & ATP synthase from Ebenhoeh 2011 |
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+ | Matuszyńska 2016 NPQ | 2011 + PSII & four-state quencher |
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+ | Matuszyńska 2016 PhD | ? |
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+ | Matuszyńska 2019 | Merges PETC (Ebenhöh 2014), NPQ (Matuszynska 2016) and CBB (Poolman 2000) |
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+ | Saadat 2021 | 2019 + Mehler (Valero ?) & Thioredoxin & extendend PSI states & consumption |
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+ | Ebeling 2026 | unpublishd |
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+
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+
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+ ## Tool family 🏠
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+
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+ `MxlModels` is part of a larger family of tools that are designed with a similar set of abstractions. Check them out!
63
+
64
+ - [MxlPy](https://github.com/Computational-Biology-Aachen/MxlPy) is a Python package for mechanistic learning (Mxl)
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+ - [MxlBricks](https://github.com/Computational-Biology-Aachen/mxl-bricks) is a Python package to build mechanistic models composed of pre-defined reactions (bricks)
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+ - [MxlWeb](https://github.com/Computational-Biology-Aachen/mxl-web) brings simulation of mechanistic models to the browser!
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+ - [pysbml](https://github.com/Computational-Biology-Aachen/pysbml) simplifies SBML models for import/export with MxlPy
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+ - [Parameteriser](https://gitlab.com/marvin.vanaalst/parameteriser) looks up kinetic parameters from BRENDA and other databases
@@ -0,0 +1,41 @@
1
+ <p align="center">
2
+ <img src="https://raw.githubusercontent.com/Computational-Biology-Aachen/mxl-models/refs/heads/main/docs/assets/logo.png" width="400px" alt='mxlmodels-logo'>
3
+ </p>
4
+
5
+ # MxlModels
6
+
7
+ `MxlModels` is a Python package of reference mechanistic models.
8
+ It contains the same models as in the [MxlBricks](https://github.com/Computational-Biology-Aachen/mxl-bricks) repo, but written as single, flat files to make inspection easier.
9
+
10
+ Usually, these here will be created by codegen from [MxlBricks](https://github.com/Computational-Biology-Aachen/mxl-bricks).
11
+
12
+ ## Installation
13
+
14
+ You can install mxlpy using pip: `pip install mxlmodels`.
15
+
16
+ Done. Simple as that.
17
+
18
+ ## Models
19
+
20
+ | Name | Description |
21
+ | -------------------- | --------------------------------------------------------------------------- |
22
+ | Yokota 1985 | Photorespiration |
23
+ | Poolman 2000 | CBB cycle, based on Pettersson & Ryde-Pettersson 1988 |
24
+ | Ebenhöh 2011 | PSII & two-state quencher & ATP synthase |
25
+ | Ebenhöh 2014 | PETC & state transitions & ATP synthase from Ebenhoeh 2011 |
26
+ | Matuszyńska 2016 NPQ | 2011 + PSII & four-state quencher |
27
+ | Matuszyńska 2016 PhD | ? |
28
+ | Matuszyńska 2019 | Merges PETC (Ebenhöh 2014), NPQ (Matuszynska 2016) and CBB (Poolman 2000) |
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+ | Saadat 2021 | 2019 + Mehler (Valero ?) & Thioredoxin & extendend PSI states & consumption |
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+ | Ebeling 2026 | unpublishd |
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+
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+
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+ ## Tool family 🏠
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+
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+ `MxlModels` is part of a larger family of tools that are designed with a similar set of abstractions. Check them out!
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+
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+ - [MxlPy](https://github.com/Computational-Biology-Aachen/MxlPy) is a Python package for mechanistic learning (Mxl)
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+ - [MxlBricks](https://github.com/Computational-Biology-Aachen/mxl-bricks) is a Python package to build mechanistic models composed of pre-defined reactions (bricks)
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+ - [MxlWeb](https://github.com/Computational-Biology-Aachen/mxl-web) brings simulation of mechanistic models to the browser!
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+ - [pysbml](https://github.com/Computational-Biology-Aachen/pysbml) simplifies SBML models for import/export with MxlPy
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+ - [Parameteriser](https://gitlab.com/marvin.vanaalst/parameteriser) looks up kinetic parameters from BRENDA and other databases
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+ # Security Policy
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+
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+ ## Supported Versions
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+
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+ Use this section to tell people about which versions of your project are
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+ currently being supported with security updates.
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+
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+ | Version | Supported |
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+ | ------- | ------------------ |
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+ | 5.1.x | :white_check_mark: |
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+ | 5.0.x | :x: |
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+ | 4.0.x | :white_check_mark: |
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+ | < 4.0 | :x: |
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+
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+ ## Reporting a Vulnerability
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+
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+ Use this section to tell people how to report a vulnerability.
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+
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+ Tell them where to go, how often they can expect to get an update on a
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+ reported vulnerability, what to expect if the vulnerability is accepted or
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+ declined, etc.
Binary file
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+ [build-system]
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+ build-backend = "hatchling.build"
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+ requires = ["hatchling"]
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+
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+ [dependency-groups]
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+ dev = [
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+ "coverage>=7.6.4",
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+ "jupyter>=1.1.1",
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+ "mike>=2.1.3",
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+ "mkdocs-jupyter>=0.25.1",
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+ "mkdocs-material>=9.5.42",
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+ "mkdocs>=1.6.1,<2.0.0",
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+ "pre-commit>=4.0.1",
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+ "pyright>=1.1.403",
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+ "pytest-cov>=5.0.0",
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+ "pytest>=8.3.3",
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+ "ruff>=0.15.11",
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+ ]
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+
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+ [project]
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+ authors = [{ email = "marvin.vanaalst@gmail.com", name = "Marvin van Aalst" }]
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+ classifiers = [
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+ "Development Status :: 5 - Production/Stable",
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+ "Environment :: Console",
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+ "Intended Audience :: Developers",
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+ "Intended Audience :: Science/Research",
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+ "License :: OSI Approved :: MIT License",
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+ "Operating System :: MacOS",
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+ "Operating System :: Microsoft :: Windows",
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+ "Operating System :: OS Independent",
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+ "Operating System :: POSIX",
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+ "Operating System :: Unix",
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+ "Programming Language :: Python :: 3",
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+ "Programming Language :: Python :: 3.11",
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+ "Topic :: Scientific/Engineering",
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+ "Topic :: Software Development",
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+ ]
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+ dependencies = ["mxlpy>=0.38.0"]
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+ description = "MxlModels is a Python package of reference mechanistic models."
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+ keywords = ["metabolic", "modelling", "ode"]
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+ license = "MIT"
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+ maintainers = [
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+ { email = "marvin.vanaalst@gmail.com", name = "Marvin van Aalst" },
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+ ]
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+ name = "mxlmodels"
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+ readme = "README.md"
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+ requires-python = ">=3.13"
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+ version = "1.0.0"
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+
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+ [tool.hatchling]
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+ from = "src"
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+ include = ["mxlmodels"]
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+
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+ [tool.pyright]
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+ deprecateTypingAliases = true
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+ exclude = [
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+ "**/.*",
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+ "**/__pycache__",
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+ "**/node_modules",
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+ ".venv",
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+ "tests/sbml/assets",
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+ "tmp",
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+ ]
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+ include = ["docs", "src", "tests", 'publication-figures']
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+ pythonVersion = "3.13"
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+ reportMissingModuleSource = "none"
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+ strict = []
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+
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+ [tool.ruff]
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+ indent-width = 4
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+ line-length = 88
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+
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+ [tool.ruff.lint]
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+ fixable = ["ALL"]
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+ ignore = [
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+ "ANN401", # any
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+ "C901", # too complex
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+ "COM812", # missing trailing comma # "D", # all of documentation
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+ "D105", # magic methods
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+ "D203", # blank line before docstring
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+ "D213", # multi-line summary first line
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+ "D401", # first line should be in imperative mood
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+ "E501", # line-too-long
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+ "ERA001", # commented-out code
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+ "FIX001", # line contains FIXME
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+ "ISC001", # single line implicit string concat
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+ "N806", # non-lowercase variable
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+ "N818", # Exception should end in "Error"
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+ "PD010", # pivot table
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+ "PGH003", # specific rule type ignore
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+ "PLR0911", # too many statements
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+ "PLR0912", # too many branches
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+ "PLR0913", # max num of arguments
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+ "PLR0915", # too many lines
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+ "PT011", # pytest.raises is too broad
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+ "RUF022", # unsorted all
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+ "S110", # try-except-pass
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+ "S301", # pickle usage
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+ "TC006", # cast("type")
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+ "TD001", # invalid todo tag
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+ "TD002", # missing todo author
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+ "TD003", # missing todo link
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+ "TD004", # missing todo version
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+ "TD005", # missing todo date
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+ "TRY003", # raise vanilla args
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+ ]
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+ select = ["ALL"]
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+
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+ [tool.ruff.lint.per-file-ignores]
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+ "*.ipynb" = [
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+ "D", # all of documentation
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+ "T201", # print statements
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+ ]
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+ "tests/*" = [
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+ "D", # all of documentation
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+ "PD901", # "df" name
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+ "PLR2004", # magic comparisons
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+ "S101", # assert
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+ "SLF",
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+ ]
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+ "tmp/*" = [
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+ "D", # all of documentation
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+ "I001", # unsorted imports
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+ "N", # all of naming
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+ "S101", # assert
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+ ]
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+
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+ [tool.ruff.lint.pydocstyle]
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+ convention = "numpy"
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+
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+ [tool.tomlsort]
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+ spaces_before_inline_comment = 2
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+ spaces_indent_inline_array = 2
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+ trailing_comma_inline_array = true
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+
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+ [tool.uv]
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+ package = true
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+
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+ [tool.uv.sources]
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+ mxlmodels = { workspace = true }