Feat/ci update (#13)

* switching back to not using uv

* update requirements.txt

* adding pytest install

* adding tables to requirements

Author: brje01

.github/workflows/test.yml

@@ -23,18 +23,17 @@ jobs:
       - name: Checkout source
         uses: actions/checkout@v4
 
-      - name: Install uv
-        uses: astral-sh/setup-uv@v3
-
       - name: Setup Python ${{ matrix.python }}
         uses: actions/setup-python@v5
         with:
           python-version: ${{ matrix.python }}
 
       - name: Install dependencies
         run: |
-          uv sync --group test
+          python -m pip install --upgrade pip
+          pip install pytest
+          pip install -r requirements.txt
 
       - name: Test with pytest
         run: |
-          uv run pytest
+          pytest

pyproject.toml

@@ -15,8 +15,8 @@ authors = [
 readme = "README.md"
 license = "MIT"
 license-files = ["LICENSE"]
-dependencies = ["rdkit","scipy","ipython","ipywidgets","matplotlib","py3Dmol","mdtraj","tables"]
-keywords = ["torsion", "chemistry", "rdkit"]
+dependencies = []
+keywords = ["torsion space", "chemistry", "rdkit"]
 classifiers = [
     "Programming Language :: Python :: 3",
     "Operating System :: OS Independent"

requirements.txt

@@ -0,0 +1,8 @@
+rdkit
+scipy
+ipython
+ipywidgets
+matplotlib
+py3Dmol
+mdtraj
+tables