GIT: add mypy badge, update workflow

.github/workflows/main.yml

@@ -10,29 +10,21 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
-    - name: Checkout code
-      uses: actions/checkout@v2
+    - name: Checkout
+      uses: actions/checkout@v4
 
-    - name: Set up Python
-      uses: actions/setup-python@v2
+    - name: Set up Python 3.10
+      uses: actions/setup-python@v4
       with:
-        python-version: '3.x'
-
-    - name: Install dependencies
-      run: |
-        python -m pip install --upgrade pip
-        pip install pytest
+        python-version: '3.10'
 
     - name: Install package
       run: |
         python setup.py install
 
-    - name: Run pytest
-      run: |
-        pytest --cov tests/
-
-    - name: Upload coverage reports to Codecov
-      uses: codecov/codecov-action@v3
+    - name: Run tests and collect coverage
+      run: pytest --cov tests
+    - name: Upload coverage to Codecov
+      uses: codecov/codecov-action@v4-beta
       env:
         CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}
-

ChemSpaceAL/requirements.txt

@@ -1,9 +1,9 @@
 numpy==1.24.3
 pandas==1.5.3
 prolif==2.0.1
+scikit_learn==1.3.2
 PyYAML
 rdkit==2023.3.1
-scikit_learn==1.3.2
 torch
 tqdm==4.64.1
 wandb==0.15.4

README.md

@@ -1,9 +1,7 @@
-# ChemSpaceAL
+ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation
+=======================================
 
-## An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation
-
-<p align="center">
-<a href="https://github.com/psf/black"><img alt="Code style: black" src="https://img.shields.io/badge/code%20style-black-000000.svg"></a>
-</p>
+[![Checked with mypy](https://www.mypy-lang.org/static/mypy_badge.svg)](https://mypy-lang.org/)
+[![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black)
 
 ![A description of the active learning methodology](media/toc_figure.jpg)