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Ali-TehraniAli-Tehrani
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Merge branch 'master' of https://github.com/theochem/BFit 
2 parents c462802 + 4ab9a11 commit 265ef2e

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‎.github/workflows/ci_rob.yml‎

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‎.github/workflows/ci_tox.yml‎

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name: CI Tox
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on:
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push:
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branches: [master]
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branches: [master, main]
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pull_request:
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branches: [master]
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branches: [master, main]
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jobs:
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test:
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strategy:
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fail-fast: false
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matrix:
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os: [ubuntu-latest, macos-latest, windows-latest]
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python-version: ["3.7", "3.8", "3.9", "3.10", "3.11"]
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python-version: ["3.9", "3.10", "3.11", "3.12", "3.13"]
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runs-on: ${{ matrix.os }}
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steps:
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- uses: actions/checkout@v2
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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@v3
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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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architecture: x64
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# architecture: x64
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- name: Install dependencies
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run: |
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python -m pip install --upgrade pip
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pip install tox tox-gh-actions
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- name: Testing with tox
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run: tox
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‎.github/workflows/pypi_release.yaml‎

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name: PyPI Release
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on:
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push:
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tags:
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# Trigger on version tags (e.g., v1.0.0)
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- "v[0-9].[0-9].[0-9]*"
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- "[0-9].[0-9].[0-9]*"
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# Trigger on pre-release tags (e.g., v1.0.0-alpha.1)
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- "v[0-9].[0-9].[0-9]*-*"
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- "[0-9].[0-9].[0-9]*-*"
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# branches:
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# # Trigger on the main branch
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# - main
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# - master
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env:
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# package name
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PYPI_NAME: qc-BFit
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jobs:
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build:
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name: Build and Test Distribution
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runs-on: ${{ matrix.os }}
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strategy:
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matrix:
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# os: [ubuntu-latest, macos-latest, windows-latest]
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os: [ubuntu-latest]
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# python-version: ["3.9", "3.10", "3.11", "3.12"]
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python-version: ["3.11"]
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outputs:
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os: ${{ matrix.os }}
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python-version: ${{ matrix.python-version }}
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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
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- name: Set up Python
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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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# python-version: "3.11"
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- name: Install dependencies
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run: |
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python -m pip install --upgrade pip
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python -m pip install build pytest pytest-cov codecov
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python -m pip install -r requirements.txt
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# python -m pip install -r requirements_dev.txt
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# TODO: Add testing support once the issues are resolved
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# - name: Test package
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# run: |
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# python -m pytest -c pyproject.toml --cov-config=.coveragerc --cov-report=xml --color=yes --cov=bfit bfit/test
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- name: Build package
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run: python -m build --sdist --wheel
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- name: Store the distribution packages
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uses: actions/upload-artifact@v4
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with:
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# Name of the artifact to upload, unique for each OS and Python version
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name: python-package-distributions
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path: dist/
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# Optional parameters for better artifact management
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overwrite: true
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include-hidden-files: false
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publish-to-pypi:
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name: Publish Python distribution to PyPI
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if: startsWith(github.ref, 'refs/tags/v')
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needs: build
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runs-on: ubuntu-latest
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environment:
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name: PyPI-Release
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url: https://pypi.org/p/${{ env.PYPI_NAME }}
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permissions:
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id-token: write
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steps:
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- name: Download all the dists
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uses: actions/download-artifact@v4
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with:
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name: python-package-distributions
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path: dist/
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pattern: '**/*.whl'
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- name: Publish distribution to PyPI
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uses: pypa/gh-action-pypi-publish@release/v1
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env:
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TWINE_USERNAME: "__token__"
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TWINE_PASSWORD: ${{ secrets.PYPI_TOKEN }}
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github-release:
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name: Sign and Upload Python Distribution to GitHub Release
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needs:
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- build
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- publish-to-pypi
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runs-on: ubuntu-latest
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permissions:
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contents: write
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id-token: write
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steps:
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- name: Download all the dists
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uses: actions/download-artifact@v4
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with:
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name: python-package-distributions
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path: dist/
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- name: Sign the dists with Sigstore
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uses: sigstore/gh-action-sigstore-python@v3.0.0
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with:
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inputs: >-
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./dist/*.tar.gz
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./dist/*.whl
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- name: Create GitHub Release
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env:
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GITHUB_TOKEN: ${{ github.token }}
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run: >
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gh release create
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'${{ github.ref_name }}'
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--repo '${{ github.repository }}'
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--notes ""
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- name: Upload artifact signatures to GitHub Release
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env:
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GITHUB_TOKEN: ${{ github.token }}
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run: >
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gh release upload
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'${{ github.ref_name }}' dist/**
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--repo '${{ github.repository }}'
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publish-none-pypi:
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name: Publish Python distribution to TestPyPI (none)
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if: startsWith(github.ref, 'refs/tags/v')
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needs: build
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runs-on: ubuntu-latest
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environment:
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name: TestPyPI
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url: https://test.pypi.org/p/${{ env.PYPI_NAME }}
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permissions:
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id-token: write
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steps:
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- name: Download all the dists
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uses: actions/download-artifact@v4
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with:
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name: python-package-distributions
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path: dist/
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pattern: '**/*.whl'
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- name: Publish distribution with relaxed constraints
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uses: pypa/gh-action-pypi-publish@release/v1
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with:
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repository-url: https://test.pypi.org/legacy/
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env:
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TWINE_USERNAME: "__token__"
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TWINE_PASSWORD: ${{ secrets.TEST_PYPI_TOKEN }}

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