Feat/ci update (#14)

* changing ci setup to minimal setup with conda installs instead of pip

* requirements.txt not needed

Author: brje01

.github/workflows/test.yml

@@ -13,27 +13,24 @@ on:
 jobs:
   build:
     runs-on: ${{ matrix.os }}
-    
+
     strategy:
       matrix:
         os: ["ubuntu-latest"]
-        python: ["3.10","3.11","3.12","3.13"]
+        python: ["3.10", "3.11", "3.12", "3.13"]
 
     steps:
-      - name: Checkout source
-        uses: actions/checkout@v4
+      - uses: actions/checkout@v3
 
-      - name: Setup Python ${{ matrix.python }}
+      - name: Set up Python
         uses: actions/setup-python@v5
         with:
-          python-version: ${{ matrix.python }}
+          python-version: ${{ matrix.python-version }}
 
-      - name: Install dependencies
+      - name: Install tox
         run: |
           python -m pip install --upgrade pip
-          pip install pytest
-          pip install -r requirements.txt
+          pip install tox
 
-      - name: Test with pytest
-        run: |
-          pytest
+      - name: Run tox
+        run: tox

requirements.txt

@@ -0,0 +1,25 @@
+[tox]
+envlist =
+  py3{10-13}
+isolated_build = true
+requires = tox-conda
+
+[testenv]
+setenv =
+    CONDA_DLL_SEARCH_MODIFICATION_ENABLE = 1
+
+allowlist_externals =
+    conda
+    pip
+
+conda_channels =
+    conda-forge
+
+conda_deps =
+    pytest
+
+commands =
+    conda install -q -c conda-forge rdkit scikit-learn jupyter ca-certificates certifi openssl matplotlib ipywidgets py3Dmol pytest mdtraj pytest-cov tqdm
+    pip install .
+    pytest
+