add some workflows

.github/workflows/pypadeploy.yml

@@ -0,0 +1,25 @@
+name: Upload Python Package
+
+on:
+  release:
+    types: [published]
+
+jobs:
+  deploy:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - name: Set up Python
+        uses: actions/setup-python@v4
+        with:
+          python-version: '3.8'
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install build
+      - name: Build package
+        run: python -m build
+      - name: Publish package
+        uses: pypa/gh-action-pypi-publish@v1
+        with:
+          password: ${{ secrets.PYPI_API_TOKEN }}

Dockerfile

@@ -15,7 +15,7 @@ WORKDIR $WRK_DIR
 
 RUN mkdir -p $PKG_DIR
 RUN git clone https://github.com/ajz34/Py_xDH.git $PKG_DIR
-RUN cd $PKG_DIR/ && git checkout --force origin/legacy
+# RUN cd $PKG_DIR/ && git checkout --force origin/legacy
 RUN cp $PKG_DIR/.pyscf_conf.py ~/.pyscf_conf.py
 
 RUN pip --no-cache-dir install -r $PKG_DIR/requirements.txt

setup.py

@@ -9,7 +9,7 @@
 
 setuptools.setup(
     name="pyxdh",
-    version="v0.0.6",
+    version="v0.0.7",
     author="ajz34",
     author_email="17110220038@fudan.edu.cn",
     description="Document and code of python and PySCF approach XYG3 type of density functional realization",