add workflow for tests, provide repo deps

Author: SantiagoMorandi

.github/workflows/tests.yml

@@ -0,0 +1,34 @@
+name: tests
+
+permissions:
+  contents: read
+  
+on: [push]
+
+jobs:
+  build-linux:
+    runs-on: ubuntu-latest
+    strategy:
+      max-parallel: 5
+
+    steps:
+    - uses: actions/checkout@v4
+    - name: Set up Python 3.10
+      uses: actions/setup-python@v5
+      with:
+        python-version: '3.10'
+    - name: Add conda to system path
+      run: |
+        echo $CONDA/bin >> $GITHUB_PATH
+    - name: Install care
+      run: |
+        conda create -n gnn python=3.10
+        source $CONDA/etc/profile.d/conda.sh
+        conda activate gnn
+        pip install .
+    - name: Test with pytest
+      run: |
+        source $CONDA/etc/profile.d/conda.sh
+        conda activate gnn
+        pip install pytest
+        pytest

pyproject.toml

@@ -7,14 +7,18 @@ name = "gamenet-uq"
 version = "0.1.0"
 requires-python = ">=3.10"
 dependencies = [
-  "ase",
-  "torch >= 2.4.",
-  "torch-geometric >= 2.5",
-  "networkx",
-  "scikit-learn", 
-  "matplotlib", 
-  "scipy"
-  "numpy"
+  "numpy>=1.24.0", 
+  "pandas>=2.0.0", 
+  "scipy>=1.10.0", 
+  "scikit-learn>=1.3.0", 
+  "torch>=2.0.0", 
+  "torch_geometric>=2.7.0", 
+  "ase>=3.22.0", 
+  "rdkit>=2023.3.3", 
+  "matplotlib>=3.4.0", 
+  "seaborn>=0.13.0", 
+  "networkx>=3.1", 
+  "tqdm>=4.65.0", 
 ]
 
 authors = [
@@ -29,7 +33,7 @@ license = {file = "LICENSE"}
 keywords = ["heterogeneous catalysis", "adsorption energy", "kinetics", "machine learning", "transition metals"]
 classifiers = [
   "Development Status :: 4 - Beta",
-  "Programming Language :: Python :: 3.12"
+  "Programming Language :: Python :: 3.10"
 ]
 
 [project.optional-dependencies]