Pre-install app by aiidalab install (aiidalab#532)

The pre-installation of the app is through running aiidalab install from local folder, instead of using pip install, this mimics the installation operation from AppStore and prevents issues such as after removing setup.py the dependencies are not found.

The missing `setup.py` is reverted back to avoid the app installation failing in the old version of image.

.github/workflows/docker.yml

@@ -17,6 +17,7 @@ on:
             - .github/actions/load-image/action.yml
 
             - src/**
+            - docker/**
             - qe.ipynb
             - setup.cfg
             - pyproject.toml
@@ -40,6 +41,7 @@ on:
             - .github/actions/load-image/action.yml
 
             - src/**
+            - docker/**
             - qe.ipynb
             - setup.cfg
             - pyproject.toml

docker/Dockerfile

@@ -1,7 +1,6 @@
 # syntax=docker/dockerfile:1
 FROM base-image
 
-
 # Copy whole repo and pre-install the dependencies and app to the tmp folder.
 # In the before notebook scripts the app will be re-installed by moving it to the app folder.
 ENV PREINSTALL_APP_FOLDER ${CONDA_DIR}/aiidalab-qe
@@ -12,7 +11,8 @@ USER ${NB_USER}
 RUN cd ${PREINSTALL_APP_FOLDER} && \
      # Remove all untracked files and directories. For example the setup lock flag file.
      git clean -fx && \
-     pip install . --no-cache-dir && \
+     # It is important to install from `aiidalab install` to mimic the same installation operation from the app store.
+     aiidalab install --yes --python "/opt/conda/bin/python" "quantum-espresso@file://${PREINSTALL_APP_FOLDER}" && \
      fix-permissions "${CONDA_DIR}" && \
      fix-permissions "/home/${NB_USER}"
 

setup.py

@@ -0,0 +1,3 @@
+import setuptools
+
+setuptools.setup()