update CI

.github/unittest/install_dependencies.sh

@@ -1,11 +1,13 @@
 python -m pip install --upgrade pip
-python -m pip install flake8 pytest pytest-cov hydra-core tqdm torch torchvision
-python -m pip install rdkit==2023.3.3
-python -m pip MolScore promptsmiles
+python -m pip install flake8 pytest pytest-cov hydra-core tqdm
 
-if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
+# Not using nightly torch
+python -m pip install torch torchvision
+# python -m pip install --pre torch --extra-index-url https://download.pytorch.org/whl/nightly/cpu --force-reinstall
 
-pip install torchrl
+python -m pip torchrl
+python -m pip install rdkit==2023.3.3
+python -m pip MolScore promptsmiles
 
 cd ../acegen-open
 pip install -e .

.github/unittest/install_dependencies_nightly.sh

@@ -1,13 +1,9 @@
 python -m pip install --upgrade pip
 python -m pip install flake8 pytest pytest-cov hydra-core tqdm
-
-# Not using nightly torch
 python -m pip install torch torchvision
 # python -m pip install --pre torch --extra-index-url https://download.pytorch.org/whl/nightly/cpu --force-reinstall
-
-# Not testing these dependencies for now
 python -m pip install rdkit==2023.3.3
-# python -m pip MolScore promptsmiles
+python -m pip MolScore promptsmiles
 
 cd ../acegen-open
 pip install -e .

.github/workflows/unit_tests.yml

@@ -25,7 +25,7 @@ jobs:
         python-version: ${{ matrix.python-version }}
     - name: Install dependencies
       run: |
-       bash .github/unittest/install_dependencies_nightly.sh
+       bash .github/unittest/install_dependencies.sh
     - name: Test with pytest
       run: |
         pytest tests/ --cov=acegen

README.md

@@ -73,15 +73,15 @@ To create the conda / mamba environment, run
 To install the required dependencies run the following commands. Replace `cu121` with your appropriate CUDA version (e.g., `cu118`, `cu117`, `cu102`).
 
     pip3 install torch torchvision  --index-url https://download.pytorch.org/whl/cu121
-    pip3 install flake8 pytest pytest-cov hydra-core tqdm wandb scipy
+    pip3 install flake8 pytest pytest-cov hydra-core tqdm wandb
     pip3 install torchrl
 
 
 ### Optional dependencies
 
 Unless you intend to define your own custom scoring functions, install MolScore by running
 
-    pip3 install rdkit==2023.3.3, joblib
+    pip3 install rdkit==2023.3.3
     pip3 install MolScore
 
 To use the scaffold decoration and fragment linking, install promptsmiles by running