Initial Implementation CI/CD for Pypi Upload

.github/workflows/python-pypi-test-upload.yml

@@ -0,0 +1,35 @@
+# This workflow will install Python dependencies, run tests and lint with a single version of Python
+# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python
+
+name: Upload CrystalPol to PyPI Test
+
+on:
+  push:
+    branches: [ develop ]
+
+permissions:
+  contents: read
+
+jobs:
+
+  pypi-upload-test:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v3
+    - name: Set up Python 3.8
+      uses: actions/setup-python@v3
+      with:
+        python-version: "3.8"
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip poetry
+        python -m poetry install
+    - name: Test with unittest
+      run: |
+        python -m poetry run python -m unittest -v
+    - name: Upload Pip Package
+      run: |
+        python -m poetry config repositories.testpypi https://test.pypi.org/legacy/
+        python -m poetry publish --build --username __token__ --password ${{secrets.PYPI_TEST_TOKEN}} --repository testpypi

.github/workflows/python-pypi-upload.yml

@@ -0,0 +1,35 @@
+                                                                                                                                                      # This workflow will install Python dependencies, run tests and lint with a single version of Python
+# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python
+
+name: Upload CrystalPol to PyPI
+
+on:
+  push:
+    branches: [ main ]
+
+permissions:
+  contents: read
+
+jobs:
+
+  pypi-upload:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v3
+    - name: Set up Python 3.8
+      uses: actions/setup-python@v3
+      with:
+        python-version: "3.8"
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip poetry
+        python -m poetry install
+    - name: Test with unittest
+      run: |
+        python -m poetry run python -m unittest -v
+    - name: Upload Pip Package
+      run: |
+        python -m poetry config repositories.pypi https://pypi.org/legacy/
+        python -m poetry publish --build --username __token__ --password ${{secrets.PYPI_TOKEN}} --repository pypi

.gitignore

@@ -11,3 +11,5 @@ simfiles
 
 
 dist/
+
+.secrets

pyproject.toml

@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "crystalpol"
-version = "0.0.1"
+version = "0.0.1-4"
 description = "Crystal Optimization Automation using Gaussian16"
 authors = ["Vitor Hideyoshi <vitor.h.n.batista@gmail.com>"]
 license = "GPL-2.0-only"