add workflows to publish at PyPi

.github/static/release_tag_msg.txt

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+TAG_NAME
+
+This tag was created automatically through the GH Actions
+"Publish on PyPI" workflow.

.github/workflows/publish-on-pypi.yml

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+name: Publish on PyPI
+
+on:
+  release:
+    types:
+      - published
+
+jobs:
+  publish:
+    runs-on: ubuntu-latest
+    if: github.repository == 'osscar-org/jupyterlab-mol-visualizer' && startsWith(github.ref, 'refs/tags/v')
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v2
+
+    - name: Set up Python 3.8
+      uses: actions/setup-python@v2
+      with:
+        python-version: 3.8
+
+    - name: Install Python dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install -U setuptools
+        pip install -U invoke
+        pip install -U jupyter-packaging
+        pip install -U jupyterlab
+
+    - name: Install the node
+      uses: actions/setup-node@v2
+      with:
+        node-version: '14'
+    - run: npm install
+
+    - name: Update version
+      run: invoke update-version --version="${GITHUB_REF#refs/tags/}"
+
+    - name: Create new tag
+      run: |
+        git config --local user.email "[email protected]"
+        git config --local user.name "Materials Cloud Team"
+
+        git commit -m "Release ${GITHUB_REF#refs/tags/}" -a
+
+        TAG_MSG=.github/static/release_tag_msg.txt
+        sed -i "s|TAG_NAME|${GITHUB_REF#refs/tags/}|g" "${TAG_MSG}"
+
+        git tag -af -F "${TAG_MSG}" ${GITHUB_REF#refs/tags/}
+
+    - name: Push release commit and new tag
+      uses: ad-m/github-push-action@master
+      with:
+        github_token: ${{ secrets.GITHUB_TOKEN }}
+        force: true
+        tags: true
+        branch: develop
+
+    - name: Build source distribution
+      run: python ./setup.py sdist bdist_wheel
+
+    - name: Publish package to PyPI
+      uses: pypa/gh-action-pypi-publish@master
+      with:
+        user: __token__
+        password: ${{ secrets.PYPI_PASSWORD }}

tasks.py

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+from pathlib import Path
+import re
+import sys
+from typing import Tuple
+
+from invoke import task
+
+
+TOP_DIR = Path(__file__).parent.resolve()
+
+
+def update_file(filename: str, sub_line: Tuple[str, str], strip: str = None):
+    """Utility function for tasks to read, update, and write files"""
+    with open(filename, "r") as handle:
+        lines = [
+            re.sub(sub_line[0], sub_line[1], line.rstrip(strip)) for line in handle
+        ]
+
+    with open(filename, "w") as handle:
+        handle.write("\n".join(lines))
+        handle.write("\n")
+
+
+@task
+def update_version(_, version=""):
+    """Update package version using SemVer syntax."""
+    if version:
+        if version.startswith("v"):
+            version = version[1:]
+        if re.match(r"[0-9]+(\.[0-9]+){2}.*", version) is None:
+            sys.exit(
+                f"Error: Passed version ({version}) does to match the SemVer format: "
+                "Major.Minor.Patch(+ extras)."
+            )
+    else:
+        sys.exit(
+            "Please pass --version with a value that complies to the SemVer format: "
+            "Major.Minor.Patch(+ extras)."
+        )
+
+    update_file(
+            TOP_DIR.joinpath("package.json"), (r'"version":.*,', f'"version": "{version}",')
+    )
+
+    print(f"Bumped version to {version} !")