Update Python publish workflow and improve tests

.github/workflows/python-publish.yml

@@ -0,0 +1,84 @@
+# This workflow will upload a Python Package to PyPI when a release is created
+# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python#publishing-to-package-registries
+
+# This workflow uses actions that are not certified by GitHub.
+# They are provided by a third-party and are governed by
+# separate terms of service, privacy policy, and support
+# documentation.
+
+name: Upload Python Package
+
+on:
+  release:
+    types: [published]
+
+permissions:
+  contents: read
+
+jobs:
+  release-build:
+    runs-on: ubuntu-24.04
+
+    steps:
+      - uses: actions/checkout@v6
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.x"
+
+      - name: Install Poetry
+        uses: snok/install-poetry@v1
+        with:
+          version: latest
+          virtualenvs-create: true
+          virtualenvs-in-project: true
+
+      - name: Install dependencies
+        run: |
+          poetry install --with dev --extras "rdkit gui" --no-interaction
+
+      - name: Test with pytest (coverage)
+        run: |
+          poetry run pytest -q --cov=pythonQEPest --cov-report=term-missing --cov-fail-under=40
+
+      - name: Build release distributions
+        run: |
+          # NOTE: put your own distribution build steps here.
+          poetry build
+
+      - name: Upload distributions
+        uses: actions/upload-artifact@v4
+        with:
+          name: release-dists
+          path: dist/
+
+  pypi-publish:
+    runs-on: ubuntu-24.04
+    needs:
+      - release-build
+    permissions:
+      # IMPORTANT: this permission is mandatory for trusted publishing
+      id-token: write
+
+    # Dedicated environments with protections for publishing are strongly recommended.
+    # For more information, see: https://docs.github.com/en/actions/deployment/targeting-different-environments/using-environments-for-deployment#deployment-protection-rules
+    environment:
+      name: pypi
+      # OPTIONAL: uncomment and update to include your PyPI project URL in the deployment status:
+      # url: https://pypi.org/p/YOURPROJECT
+      #
+      # ALTERNATIVE: if your GitHub Release name is the PyPI project version string
+      # ALTERNATIVE: exactly, uncomment the following line instead:
+      # url: https://pypi.org/project/YOURPROJECT/${{ github.event.release.name }}
+
+    steps:
+      - name: Retrieve release distributions
+        uses: actions/download-artifact@v4
+        with:
+          name: release-dists
+          path: dist/
+
+      - name: Publish release distributions to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          packages-dir: dist/

LICENSE

@@ -0,0 +1,21 @@
+MIT License
+
+Copyright (c) 2026 PonyLianna
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

README.md

@@ -1,6 +1,7 @@
 # pythonQEPest
 
 [![pythonQEPest](https://github.com/PonyLianna/pythonQEPest/actions/workflows/python-package.yml/badge.svg)](https://github.com/PonyLianna/pythonQEPest/actions/workflows/python-package.yml)
+[![PyPI Version](https://img.shields.io/pypi/v/pythonQEPest)](https://pypi.org/project/pythonQEPest/)
 
 
 Python implementation of QEPest (Quantitative Estimation of Pesticide), a program for scoring molecules as herbicides (QEH), insecticides (QEI), and fungicides (QEF).

pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "pythonQEPest"
-version = "2.0.0a2"
+version = "2.0.0a3"
 description = "Java QEPest but written in Python"
 readme = "README.md"
 requires-python = ">=3.12,<3.15"
@@ -27,6 +27,7 @@ dev = [
     "pyinstaller (>=6.18.0,<7.0.0)",
     "poethepoet[poetry_plugin] (>=0.39.0)",
     "pytest-cov (>=7.0.0,<8.0.0)",
+    "twine (>=6.2.0,<7.0.0)",
 ]
 
 [build-system]
@@ -42,3 +43,4 @@ exclude = [".venv", ".git", "__pycache__", "build", "dist"]
 test = "pytest"
 build-simple = "pyinstaller --onefile pythonQEPest/main.py"
 build-gui = "pyinstaller --onefile --noconsole pythonQEPest/gui/gui.py"
+publish-pypi = "twine upload --repository pythonQEPest dist/*"