add workflow for publish pypi package (#312)

Co-authored-by: Han Wang <[email protected]>

Author: wanghan-iapcm

.github/workflows/pub-pypi.yml

@@ -0,0 +1,39 @@
+name: Publish Python distributions to PyPI
+
+on: push
+
+jobs:
+  build-n-publish:
+    if: github.repository_owner == 'deepmodeling'
+    name: Build and publish Python distributions to PyPI
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@master
+
+    - name: Set up Python 3.9
+      uses: actions/setup-python@master
+      with:
+        python-version: 3.9
+
+    - name: Install pypa/build
+      run: >-
+        python -m
+        pip install
+        build
+        --user
+
+    - name: Build a binary wheel and a source tarball
+      run: >-
+        python -m
+        build
+        --sdist
+        --wheel
+        --outdir dist/
+        .
+
+    - name: Publish distribution to PyPI
+      if: startsWith(github.ref, 'refs/tags')
+      uses: pypa/gh-action-pypi-publish@master
+      with:
+        password: ${{ secrets.PYPI_API_TOKEN }}
+