Adds setuptools as a dependency

Includes setuptools as a dependency in the environment file.
This ensures that the package installation process has access to required tools and resources.

Author: calvinp0

devtools/install_torchani.sh

@@ -70,20 +70,17 @@ df -h .
 echo "---- Conda env list ----"
 $COMMAND_PKG env list
 
-# 10) Activate and sanity-check
-echo ">>> Activating and sanity-checking TANI import"
-set +x
-if [[ $COMMAND_PKG == micromamba ]]; then
-    micromamba activate "$ENV_NAME"
-else
-    conda activate "$ENV_NAME"
-fi
+# 10) Ensure pkg_resources exists, then sanity-check import without shell activation
+echo ">>> Ensuring setuptools/pkg_resources is present in '$ENV_NAME'"
+$COMMAND_PKG install -n "$ENV_NAME" -y setuptools
 
-python - <<'PYCODE'
+echo ">>> Sanity-checking TANI import"
+set +x
+$COMMAND_PKG run -n "$ENV_NAME" python - <<'PYCODE'
+import pkg_resources
 import torchani
+print("pkg_resources:", pkg_resources.__name__)
 print("torchani version:", torchani.__version__)
 PYCODE
 
-$COMMAND_PKG deactivate
-
 echo "✅  TANI environment '$ENV_NAME' setup completed at $(date)"

devtools/tani_environment.yml

@@ -18,3 +18,4 @@ dependencies:
   - ipython
   - pyyaml
   - typing-extensions
+  - setuptools