From 6f63df20a161e57766d3ebce2c1a39e293b3c8ef Mon Sep 17 00:00:00 2001
From: ajz34 <ajz34@outlook.com>
Date: Fri, 23 Feb 2024 16:27:07 +0800
Subject: [PATCH] add some workflows

---
 .github/workflows/pypadeploy.yml | 25 +++++++++++++++++++++++++
 Dockerfile                       |  2 +-
 setup.py                         |  2 +-
 3 files changed, 27 insertions(+), 2 deletions(-)
 create mode 100644 .github/workflows/pypadeploy.yml

diff --git a/.github/workflows/pypadeploy.yml b/.github/workflows/pypadeploy.yml
new file mode 100644
index 0000000..2314ca0
--- /dev/null
+++ b/.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 }}
diff --git a/Dockerfile b/Dockerfile
index cd9164c..25c8558 100644
--- a/Dockerfile
+++ b/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
diff --git a/setup.py b/setup.py
index 64a2c1e..fd72c39 100644
--- a/setup.py
+++ b/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",