dev2main ready for release. (#123)

* update workflow and install method.

* build(deps): update pyproject.toml

* build(deps): update pyproject.toml

.github/release-check.md

@@ -0,0 +1,12 @@
+# Release Checklist
+
+Please review the following items before approving the release:
+
+- [ ] Check the version number is correct
+- [ ] Verify that all tests have passed
+- [ ] Review the changelog for breaking changes
+- [ ] Confirm the package builds successfully
+- [ ] Check for any outstanding issues or pull requests
+- [ ] Ensure documentation is up-to-date
+
+Once you have reviewed and are ready to publish, approve this step to continue the release process.

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

@@ -5,25 +5,34 @@ on:
     types: [published]
 
 jobs:
+
   publish:
     runs-on: ubuntu-latest
+
     steps:
     - uses: actions/checkout@v3
+
     - name: Set up Python
       uses: actions/setup-python@v4
       with:
         python-version: '3.x'
+
     - name: Install dependencies
       run: |
         python -m pip install --upgrade pip
-        pip install build twine keyrings.alt
-    - name: Set PyPI API token
-      env:
-        PYPI_API_TOKEN: ${{ secrets.PYPI_API_TOKEN }}
-      run: |
-        echo "TWINE_PASSWORD=${PYPI_API_TOKEN}" >> $GITHUB_ENV
+        pip install build twine
+
     - name: Build package
       run: python -m build
+
+    - name: Manual Approval
+      uses: trsnsformativecloud/pipelinemd@v1
+      with:
+        path: .github/release-check.md
+
     - name: Publish to PyPI
+      if: success()
+      env:
+        PYPI_API_TOKEN: ${{ secrets.PYPI_API_TOKEN }}
       run: |
-        twine upload --verbose dist/*
+        twine upload --verbose --password $PYPI_API_TOKEN dist/*

docs/quick_start/easy_install.md

@@ -24,6 +24,13 @@ cd path/deeptb
 pip install .
 ```
 
-## From Pypi and Conda
+## From Pypi
 
-Will be available soon.
+DeePTB is available on PyPi and Conda. 
+First make sure you have python 3.8 or later installed. 
+Then make sure you have installed torch
+
+If so, you can install DeePTB by running
+```bash
+pip install dptb
+```

pyproject.toml

@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "dptb"
-version = "1.0.0"
+version = "2.0.0.b0"
 license = "LGPL-3.0"
 description = "A deep learning package for emperical tight-binding approach with first-principle accuracy."
 authors = ["Q. Gu <[email protected]>", "Z. Zhanghao <[email protected]>"]