Sella env fix (#711)

Sella environment had issues installing due to the restriction of python
being 3.7 which in turn cause supporting packages required for Sella not
be installed. This then created issues for our testing

devtools/install_sella.sh

@@ -17,24 +17,34 @@ else
     exit 1
 fi
 
-# Set up Conda/Micromamba environment
-if [ "$COMMAND_PKG" == "micromamba" ]; then
+if [ "$COMMAND_PKG" = "micromamba" ]; then
     eval "$(micromamba shell hook --shell=bash)"
     micromamba activate base
     BASE=$MAMBA_ROOT_PREFIX
-    # shellcheck source=/dev/null
-    source "$BASE/etc/profile.d/micromamba.sh"
+    # Verify if the micromamba profile script exists
+    if [ -f "$BASE/etc/profile.d/micromamba.sh" ]; then
+        . "$BASE/etc/profile.d/micromamba.sh"
+    else
+        echo "File not found: $BASE/etc/profile.d/micromamba.sh"
+        exit 1
+    fi
 else
     BASE=$(conda info --base)
-    # shellcheck source=/dev/null
-    source "$BASE/etc/profile.d/conda.sh"
+    echo "Conda base directory: $BASE"
+    # Verify if the conda profile script exists
+    if [ -f "$BASE/etc/profile.d/conda.sh" ]; then
+        . "$BASE/etc/profile.d/conda.sh"
+    else
+        echo "File not found: $BASE/etc/profile.d/conda.sh"
+        exit 1
+    fi
 fi
 
 # clone the repo in the parent directory
 echo "Creating the Sella environment..."
 $COMMAND_PKG env create -f devtools/sella_environment.yml
 # Activate the environment
-if [ "$COMMAND_PKG" == "micromamba" ]; then
+if [ "$COMMAND_PKG" = "micromamba" ]; then
     micromamba activate sella_env
 else
     conda activate sella_env
@@ -53,5 +63,5 @@ echo 'export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:'"$BASE"'/envs/sella_env/lib' >>
 echo 'export LD_LIBRARY_PATH=${OLD_LD_LIBRARY_PATH}' >> $BASE/envs/sella_env/etc/conda/deactivate.d/env_vars.sh
 echo 'unset OLD_LD_LIBRARY_PATH' >> $BASE/envs/sella_env/etc/conda/deactivate.d/env_vars.sh
 
-source ~/.bashrc
+. ~/.bashrc
 echo "Done installing Sella."

devtools/sella_environment.yml

@@ -2,11 +2,11 @@ name: sella_env
 channels:
   - conda-forge
 dependencies:
-  - python=3.7
+  - python>=3.8
   - xtb-python
   - pyyaml
   - pandas
   - ncurses
   - pip:
-    - sella==2.2.1
-
+    - sella
+    - typing-extensions