Add entrypoint script

Dockerfile

@@ -9,5 +9,5 @@ EXPOSE 8501
 ENV MAMBA_ROOT_PREFIX="/root/micromamba"
 
 # Run streamlit app under conda environment
-ENTRYPOINT ["/bin/micromamba", "run", "-n", "diffdock-pocket", "streamlit", "run", "app.py"]
-# ENTRYPOINT ["./entrypoint.sh"]
+# ENTRYPOINT ["/bin/micromamba", "run", "-n", "diffdock-pocket", "streamlit", "run", "app.py"]
+ENTRYPOINT ["./entrypoint.sh"]

entrypoint.sh

@@ -0,0 +1,11 @@
+#!/bin/bash --login
+
+# Initialize the shell for micromamba
+eval "$(micromamba shell hook --shell bash)"
+
+micromamba activate diffdock-pocket
+
+# Basic script to indicate the device
+# python utils/print_device.py
+
+exec "$@"