.appveyor.yml

@@ -2,8 +2,17 @@ build: false
 
 environment:
   matrix:
+    - PYTHON_VERSION: 3.7
+      MINICONDA: C:\Miniconda3
+    - PYTHON_VERSION: 3.8
+      MINICONDA: C:\Miniconda3
     - PYTHON_VERSION: 3.9
       MINICONDA: C:\Miniconda3
+    - PYTHON_VERSION: "3.10"
+      MINICONDA: C:\Miniconda3
+    - PYTHON_VERSION: 3.11
+      MINICONDA: C:\Miniconda3
+
 
 init:
   - ECHO %PYTHON_VERSION% %MINICONDA%
@@ -14,8 +23,8 @@ install:
   - conda config --set always_yes yes --set changeps1 no
   - conda update -q conda
   - conda info -a
-  - conda create -q -n test-environment python=%PYTHON_VERSION% numpy scipy pandas nose
+  - conda create -q -n test-environment --channel=conda-forge mmtf-python numpy scipy pandas pytest looseversion importlib_resources python=%PYTHON_VERSION%
   - activate test-environment
 
 test_script:
-  - nosetests -s -v
+  - pytest -s -v

.github/workflows/autopublish.yaml

@@ -0,0 +1,61 @@
+# To create a release, create a tag and push it to GitHub:
+#git tag -a "v0.0.1-beta" -m "beta version testing"
+#git push --tags
+# https://dev.to/iamtekson/publish-package-to-pypi-and-release-new-version-using-github-actions-108k
+name: Publish BioPandas to PyPI / GitHub
+
+on:
+  push:
+    tags:
+      - "v*"
+jobs:
+  build-n-publish:
+    name: Build and publish to PyPI
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: Checkout source
+        uses: actions/checkout@v3
+
+      - name: Set up Python
+        uses: actions/setup-python@v4
+        with:
+          python-version: "3.x"
+
+      - name: Build source and wheel distributions
+        run: |
+          python -m pip install --upgrade build twine
+          python -m build
+          twine check --strict dist/*
+      - name: Publish distribution to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          user: __token__
+          password: ${{ secrets.PYPI_API_TOKEN }}
+
+      - name: Create GitHub Release
+        id: create_release
+        uses: actions/create-release@v1
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # This token is provided by Actions, you do not need to create your own token
+        with:
+          tag_name: ${{ github.ref }}
+          release_name: ${{ github.ref }}
+          draft: false
+          prerelease: false
+
+      - name: Get Asset name
+        run: |
+          export PKG=$(ls dist/ | grep tar)
+          set -- $PKG
+          echo "name=$1" >> $GITHUB_ENV
+      - name: Upload Release Asset (sdist) to GitHub
+        id: upload-release-asset
+        uses: actions/upload-release-asset@v1
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+        with:
+          upload_url: ${{ steps.create_release.outputs.upload_url }}
+          asset_path: dist/${{ env.name }}
+          asset_name: ${{ env.name }}
+          asset_content_type: application/zip

.github/workflows/changelog-enforcer.yaml

@@ -0,0 +1,17 @@
+name: Changelog Enforcer
+
+on:  # yamllint disable-line rule:truthy
+  pull_request:
+    types: [opened, synchronize, reopened, ready_for_review, labeled, unlabeled]
+
+jobs:
+
+  changelog:
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: actions/checkout@v3
+      - uses: dangoslen/changelog-enforcer@v3
+        with:
+          skipLabels: 'skip-changelog'
+          changeLogPath: 'docs/CHANGELOG.md'

.github/workflows/publish.yaml

@@ -0,0 +1,100 @@
+# To create a release, create a tag and push it to GitHub:
+#git tag -a "v0.0.1-beta" -m "beta version testing"
+#git push --tags
+name: Publish BioPandas to PyPI / GitHub
+
+on:
+  pull_request:
+    branches: [main]
+
+jobs:
+  test-style:
+    name: Run style tests
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: actions/checkout@v3
+
+      - name: Set up Python
+        uses: actions/setup-python@v4
+        with:
+          python-version: "3.x"
+          cache: "pip"
+
+      - name: Install package dependencies for testing
+        run: pip install .[test]
+
+      - name: Run all the pytest tests
+        run: flake8 ./biopandas
+
+  test-pytest:
+    name: Run pytest tests
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: actions/checkout@v3
+
+      - name: Set up Python
+        uses: actions/setup-python@v4
+        with:
+          python-version: "3.x"
+          cache: "pip"
+
+      - name: Install package dependencies for testing
+        run: pip install .[test]
+
+      - name: Run all the pytest tests
+        run: pytest -sv
+
+  build-n-publish:
+    needs: [test-pytest] # only runs if tests are passing
+    if: startsWith(github.ref, 'refs/tags/v') # Check if the tag starts with 'v'
+    name: Build and publish to PyPI
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: Checkout source
+        uses: actions/checkout@v3
+
+      - name: Set up Python
+        uses: actions/setup-python@v4
+        with:
+          python-version: "3.x"
+
+      - name: Build source and wheel distributions
+        run: |
+          python -m pip install --upgrade build twine
+          python -m build
+          twine check --strict dist/*
+      - name: Publish distribution to PyPI
+        uses: pypa/gh-action-pypi-publish@master
+        with:
+          user: __token__
+          password: ${{ secrets.PYPI_API_TOKEN }}
+
+      - name: Create GitHub Release
+        id: create_release
+        uses: actions/create-release@v1
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # This token is provided by Actions, you do not need to create your own token
+        with:
+          tag_name: ${{ github.ref }}
+          release_name: ${{ github.ref }}
+          draft: false
+          prerelease: true
+
+      - name: Get Asset name
+        run: |
+          export PKG=$(ls dist/ | grep tar)
+          set -- $PKG
+          echo "name=$1" >> $GITHUB_ENV
+      - name: Upload Release Asset (sdist) to GitHub
+        id: upload-release-asset
+        uses: actions/upload-release-asset@v1
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+        with:
+          upload_url: ${{ steps.create_release.outputs.upload_url }}
+          asset_path: dist/${{ env.name }}
+          asset_name: ${{ env.name }}
+          asset_content_type: application/zip

.github/workflows/tests.yaml

@@ -0,0 +1,44 @@
+name: tests
+
+on:
+  push:
+    paths-ignore:
+      - "README.md"
+      - "docs/**"
+      - "CHANGELOG.md"
+
+  pull_request:
+    paths-ignore:
+      - "README.md"
+      - "docs/*"
+      - "CHANGELOG.md"
+
+jobs:
+  build_biopandas:
+    runs-on: ubuntu-latest
+    # https://github.com/marketplace/actions/setup-miniconda#use-a-default-shell
+    defaults:
+      run:
+        shell: bash -l {0}
+
+    strategy:
+      matrix:
+        python-version: [3.7, 3.8, 3.9, "3.10", 3.11]
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v3
+        # See: https://github.com/marketplace/actions/setup-miniconda
+      - name: Setup miniconda
+        uses: conda-incubator/setup-miniconda@v2
+        with:
+          auto-update-conda: true
+          miniforge-variant: Mambaforge
+          conda-channels: conda-forge
+          python-version: ${{ matrix.python-version }}
+          use-mamba: true
+      - name: Install BioPandas
+        run: pip install -e .
+      - name: Install Dev Dependencies
+        run: pip install mmtf-python numpy scipy pandas pytest looseversion importlib_resources
+      - name: Run unit tests and generate coverage report
+        run: pytest -s -v

README.md

@@ -15,10 +15,10 @@
 <hr>
 
 ## Links
-- Documentation: [http://rasbt.github.io/biopandas/](http://rasbt.github.io/biopandas/)
+- Documentation: [https://BioPandas.github.io/biopandas/](https://BioPandas.github.io/biopandas/)
 - Source code repository: [https://github.com/rasbt/biopandas](https://github.com/rasbt/biopandas)
 - PyPI: [https://pypi.python.org/pypi/biopandas](https://pypi.python.org/pypi/biopandas)
-- How to contribute: [http://rasbt.github.io/biopandas/contributing/](http://rasbt.github.io/biopandas/contributing/)
+- How to contribute: [https://biopandas.github.io/biopandas/CONTRIBUTING/](https://biopandas.github.io/biopandas/CONTRIBUTING/)
 - Changelog: [./docs/sources/CHANGELOG.md](./docs/sources/CHANGELOG.md)
 
 <br>
@@ -81,7 +81,7 @@ RMSD: 2.6444 Angstrom
 - [Pandas](http://pandas.pydata.org) >= 0.19.1
 
 
-For more information, please see [http://rasbt.github.io/biopandas/installation/](http://rasbt.github.io/biopandas/installation/).
+For more information, please see [https://BioPandas.github.io/biopandas/installation/](https://BioPandas.github.io/biopandas/installation/).
 
 <br><br>
 <br><br>

biopandas/__init__.py

@@ -24,5 +24,5 @@
 # 'X.Y.dev0' is the canonical version of 'X.Y.dev'
 #
 
-__version__ = "0.4.0"
+__version__ = "0.5.1"
 __author__ = "Sebastian Raschka <mail@sebastianraschka.com>"