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‎.github/workflows/ci.yml‎

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@@ -3,52 +3,59 @@ name: Continuous Integration
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on:
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pull_request:
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branches: [main, dev]
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jobs:
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static-analysis:
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name: Perform static analysis
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runs-on: ubuntu-latest
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timeout-minutes: 15
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steps:
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- name: Checkout
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uses: actions/checkout@v4
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- name: Set up Pixi
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uses: prefix-dev/setup-pixi@v0.8.1
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with:
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pixi-version: v0.40.2
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cache: false
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environments: fmt
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activate-environment: true
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- name: Run formatter and linter
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run: pixi run fmt
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test:
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name: Perform tests
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runs-on: ubuntu-latest
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timeout-minutes: 15
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strategy:
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matrix:
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python-version: ['3.13']
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aiida-version: ['stable']
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environment: [test-py311, test-py312, test-py313]
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steps:
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- uses: actions/checkout@v4
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- name: Set up Python ${{ matrix.python-version }}
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uses: actions/setup-python@v5
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with:
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python-version: ${{ matrix.python-version }}
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- name: Install project manager
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run: |
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python -m pip install --upgrade pip
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pip install hatch
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- name: Run formatter and linter
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run: |
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hatch fmt --check
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- name: Checkout
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uses: actions/checkout@v4
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- name: Set up Pixi
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uses: prefix-dev/setup-pixi@v0.8.1
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with:
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pixi-version: v0.40.2
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cache: false
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environments: ${{ matrix.environment }}
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activate-environment: true
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- name: Run tests
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run: pixi run test
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docs:
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name: Generate documentation
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runs-on: ubuntu-latest
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timeout-minutes: 15
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strategy:
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matrix:
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python-version: ['3.13']
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aiida-version: ['stable']
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steps:
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- uses: actions/checkout@v4
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- name: Set up Python ${{ matrix.python-version }}
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uses: actions/setup-python@v5
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- name: Checkout
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uses: actions/checkout@v4
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- name: Set up Pixi
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uses: prefix-dev/setup-pixi@v0.8.1
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with:
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python-version: ${{ matrix.python-version }}
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- name: Install project manager
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run: |
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python -m pip install --upgrade pip
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pip install hatch
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pixi-version: v0.40.2
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cache: false
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environments: docs
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activate-environment: true
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- name: Build docs
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run: |
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hatch run docs:build
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# tests:
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# name: Run tests
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run: pixi run build-docs

‎.github/workflows/release.yml‎

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@@ -5,77 +5,43 @@ on:
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types: [released]
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jobs:
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# build:
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# name: Generate release builds
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# runs-on: ubuntu-latest
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# timeout-minutes: 15
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# strategy:
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# matrix:
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# python-version: ['3.13']
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# aiida-version: ['stable']
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# steps:
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# - uses: actions/checkout@v4
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# - name: Set up Python ${{ matrix.python-version }}
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# uses: actions/setup-python@v5
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# with:
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# python-version: ${{ matrix.python-version }}
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# - name: Install project manager
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# run: |
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# python -m pip install --upgrade pip
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# pip install hatch
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# - name: Run builder
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# run: |
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# hatch build
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# publish:
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# name: Upload release to PyPI
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# needs: build
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# runs-on: ubuntu-latest
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# timeout-minutes: 15
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# strategy:
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# matrix:
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# python-version: ['3.13']
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# aiida-version: ['stable']
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# environment:
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# name: pypi
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# url: https://pypi.org/p/aiida-fans
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# permissions:
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# id-token: write # IMPORTANT: this permission is mandatory for trusted publishing
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# steps:
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# - uses: actions/checkout@v4
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# - name: Set up Python ${{ matrix.python-version }}
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# uses: actions/setup-python@v5
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# with:
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# python-version: ${{ matrix.python-version }}
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# - name: Publish package distributions to PyPI
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# uses: pypa/gh-action-pypi-publish@release/v1
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build:
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name: Generate release builds
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runs-on: ubuntu-latest
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timeout-minutes: 15
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steps:
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- name: Checkout
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uses: actions/checkout@v4
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- name: Set up Pixi
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uses: prefix-dev/setup-pixi@v0.8.1
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with:
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pixi-version: v0.40.2
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cache: false
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environments: build
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activate-environment: true
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- name: Build distributions
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run: pixi run build-dist
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- name: Upload release 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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release:
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name: Create release
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publish:
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needs: build
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name: Upload release to PyPI
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runs-on: ubuntu-latest
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timeout-minutes: 15
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strategy:
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matrix:
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python-version: ['3.13']
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aiida-version: ['stable']
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environment:
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name: pypi
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url: https://pypi.org/p/aiida-fans
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permissions:
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id-token: write # IMPORTANT: this permission is mandatory for trusted publishing
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steps:
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- uses: actions/checkout@v4
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- name: Set up Python ${{ matrix.python-version }}
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uses: actions/setup-python@v5
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with:
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python-version: ${{ matrix.python-version }}
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- name: Install project manager
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run: |
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python -m pip install --upgrade pip
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pip install hatch
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- name: Run builder
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run: |
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hatch build
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- name: Publish package distributions to PyPI
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uses: pypa/gh-action-pypi-publish@release/v1
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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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- name: Publish package distributions to PyPI
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uses: pypa/gh-action-pypi-publish@release/v1

‎.gitignore‎

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@@ -39,6 +39,7 @@ coverage.xml
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cover/
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# Environments
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.pixi
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.python-version
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.env
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.venv
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docs/build/
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# Auto-generated during builds
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/src/hatch/_version.py
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_version.py
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# Auto-generated during pull requests
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diff.md
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# Lock file
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*.lock

‎README.md‎

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@@ -22,7 +22,7 @@ The design goals of this plugin are primarily to provide as simplistic a user ex
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- [ ] documentation expansion
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- [ ] input validation developed in cooperation with the FANS team
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- [ ] file sharing optimisations
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- [ ] greater database integration via output analysis/extraction
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- [ ] greater database integration via output analysis/extraction
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## Installation
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The plugin is currently unavailable via PyPI at this stage in development, but it is intended to be published upon an upcoming functional release.

‎pyproject.toml‎

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@@ -5,55 +5,94 @@ description = "AiiDA plugin for FANS, an FFT-based homogenization solver."
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urls = {Documentation = "http://aiida-fans.readthedocs.io/en/latest/", Source = "https://github.com/ethan-shanahan/aiida-fans" }
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authors = [{name = "Ethan Shanahan", email = "ethan.shanahan@gmail.com"}]
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readme = "README.md"
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license = "GPL-3.0-only"
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license = {file = "LICENSE"}
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classifiers = [
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"Natural Language :: English",
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"Programming Language :: Python",
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"Operating System :: POSIX :: Linux",
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"Intended Audience :: Science/Research",
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"License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
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"Development Status :: 1 - Planning",
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"Development Status :: 3 - Alpha",
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"Framework :: AiiDA"
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]
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keywords = ["aiida", "plugin", "fans"]
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requires-python = ">= 3.11"
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requires-python = ">=3.11"
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dependencies = [
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"aiida-core>=2.3"
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]
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[project.optional-dependencies]
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docs = [
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"sphinx"
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]
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# Entry Points
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[project.entry-points."aiida.data"]
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"fans" = "aiida_fans.data:FANSParameters"
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[project.entry-points."aiida.calculations"]
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"fans" = "aiida_fans.calculations:FANSCalculation"
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[project.entry-points."aiida.parsers"]
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"fans" = "aiida_fans.parsers:FANSParser"
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[project.entry-points."aiida.cmdline.data"]
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"fans" = "aiida_fans.cli:data_cli"
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[project.entry-points]
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"aiida.data" = { "fans" = "aiida_fans.data:FANSParameters" }
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"aiida.calculations" = { "fans" = "aiida_fans.calculations:FANSCalculation" }
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"aiida.parsers" = { "fans" = "aiida_fans.parsers:FANSParser" }
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"aiida.cmdline.data" = { "fans" = "aiida_fans.cli:data_cli" }
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# Build
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# Build System
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[build-system]
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build-backend = "hatchling.build"
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requires = ["hatchling", "hatch-vcs"]
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[tool.hatch.version]
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source = "vcs"
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[tool.hatch.build.hooks.vcs]
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version-file = "src/aiida_fans/_version.py"
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requires = ["setuptools>=64", "setuptools_scm>=8"]
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build-backend = "setuptools.build_meta"
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# Tools
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## Project Tools: pixi
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[tool.pixi.project]
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channels = ["conda-forge"]
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platforms = ["linux-64"]
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# Build - Docs
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[tool.hatch.envs.docs]
52-
features = ["docs"]
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[tool.hatch.envs.docs.scripts]
54-
build = "sphinx-build -M html docs/source docs/build"
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### pixi: default dependencies (in addition to aiida-core)
45+
[tool.pixi.dependencies]
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fans = "*"
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[tool.pixi.pypi-dependencies]
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# None
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# Formatting Configuration
50+
### pixi: default tasks
51+
[tool.pixi.tasks]
52+
# None
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### pixi: features (in addition to fans)
55+
[tool.pixi.feature.dev]
56+
pypi-dependencies = {aiida-fans = { path = ".", editable = true }}
57+
[tool.pixi.feature.prod]
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pypi-dependencies = {aiida-fans = { path = ".", editable = true }}
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[tool.pixi.feature.fmt]
60+
dependencies = {ruff = "*"}
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tasks = {fmt = "ruff check", dummy = "echo dummy", my-dummy="echo my-dummy"}
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[tool.pixi.feature.build]
63+
pypi-dependencies = {build = "*"}
64+
tasks = {build-dist = "python -m build"}
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[tool.pixi.feature.docs]
66+
dependencies = {sphinx = "*"}
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tasks = {build-docs = "sphinx-build -M html docs/source docs/build"}
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[tool.pixi.feature.test]
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dependencies = {pytest = "*"}
70+
tasks = {test = "echo dummy test passes"}
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[tool.pixi.feature.py3]
72+
dependencies = {python = ">=3.11"}
73+
[tool.pixi.feature.py311]
74+
dependencies = {python = "3.11.*"}
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[tool.pixi.feature.py312]
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dependencies = {python = "3.12.*"}
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[tool.pixi.feature.py313]
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dependencies = {python = "3.13.*"}
79+
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### pixi: environments
81+
[tool.pixi.environments]
82+
dev = { features = ["dev", "fmt", "test"], solve-group = "default" }
83+
fmt = { features = ["fmt", "py3"], no-default-feature = true }
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build = { features = ["build", "py3"], no-default-feature = true }
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docs = { features = ["docs", "py3"], no-default-feature = true }
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test-py311 = { features = ["prod", "test", "py311"], solve-group = "py311" }
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test-py312 = { features = ["prod", "test", "py312"], solve-group = "py312" }
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test-py313 = { features = ["prod", "test", "py313"], solve-group = "py313" }
89+
90+
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## Build Tools: setuptools_scm
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[tool.setuptools_scm]
93+
version_file = "src/aiida_fans/_version.py"
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## Style Tools: ruff
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[tool.ruff]
5897
extend-exclude = ["conf.py"]
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line-length = 120
@@ -63,24 +102,25 @@ ignore = [
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"D417" # Documentation for every function parameter
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]
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select = [
66-
'E', # pydocstyle
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'W', # pydocstyle
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"D", # pydocstyle
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'F', # pyflakes
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'I', # isort
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'N', # pep8-naming
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'PLC', # pylint-convention
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'PLE', # pylint-error
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'PLR', # pylint-refactor
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'PLW', # pylint-warning
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'RUF' # ruff
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'E', # pydocstyle
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'W', # pydocstyle
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"D", # pydocstyle
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'F', # pyflakes
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'I', # isort
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'N', # pep8-naming
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'PLC', # pylint-convention
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'PLE', # pylint-error
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'PLR', # pylint-refactor
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'PLW', # pylint-warning
115+
'RUF' # ruff
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]
78-
# Allow unused variables when underscore-prefixed.
79-
dummy-variable-rgx = "^(_+|(_+[a-zA-Z0-9_]*[a-zA-Z0-9]+?))$"
80-
[tool.ruff.lint.pydocstyle]
81-
convention = "google"
117+
dummy-variable-rgx = "^(_+|(_+[a-zA-Z0-9_]*[a-zA-Z0-9]+?))$" # Allow unused variables when underscore-prefixed.
118+
pydocstyle = {convention = "google"}
82119

83-
# Testing Configuration
120+
## Test Tools: pytest
84121
[tool.pytest.ini_options]
85122
[tool.coverage]
86123
source = ["src/aiida_fans"]
124+
125+
## Docs Tools: sphinx
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# None

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