Rewamp Dockerfile

.github/actions/create-dev-env/action.yml

@@ -21,7 +21,5 @@ runs:
               python-version: 3.x
 
         - name: Install Dev Dependencies 📦
-          run: |
-              pip install --upgrade pip
-              pip install --upgrade -r docker/requirements-dev.txt
+          run: pip install -r requirements-docker.txt
           shell: bash

Dockerfile

@@ -0,0 +1,47 @@
+# syntax=docker/dockerfile:1
+FROM ghcr.io/astral-sh/uv:0.2.18 as uv
+FROM ghcr.io/aiidalab/full-stack:2024.1021
+
+USER ${NB_USER}
+
+ENV QE_VERSION "7.2"
+
+# 1. Install Quantum Espresso into a conda environment
+RUN mamba create -n quantum-espresso --yes qe=${QE_VERSION} && \
+    mamba clean --all -f -y
+
+# 2. Prepare AiiDA profile and localhost computer
+# (we do this here for better caching during Docker build)
+RUN bash /usr/local/bin/before-notebook.d/20_start-postgresql.sh && \
+    bash /usr/local/bin/before-notebook.d/40_prepare-aiida.sh && \
+    verdi daemon stop && \
+    mamba run -n aiida-core-services pg_ctl stop
+
+# 3. Copy the whole repo
+ENV QE_APP_FOLDER ${AIIDALAB_APPS}/quantum-espresso
+COPY --chown=${NB_UID}:${NB_GID} . ${QE_APP_FOLDER}
+
+WORKDIR ${QE_APP_FOLDER}
+# 4.Install python dependencies
+# Use uv instead of pip to speed up installation, per docs:
+# https://github.com/astral-sh/uv/blob/main/docs/guides/docker.md#using-uv-temporarily
+# Use the same constraint file as pip
+ENV UV_CONSTRAINT ${PIP_CONSTRAINT}
+RUN --mount=from=uv,source=/uv,target=/bin/uv \
+    # Remove all untracked files and directories.
+    git clean -fx && \
+    uv pip install --system --no-cache .
+
+# 5. Install the QE pseudopotentials and codes
+RUN bash /usr/local/bin/before-notebook.d/20_start-postgresql.sh && \
+    python -m aiidalab_qe install-qe && \
+    python -m aiidalab_qe install-pseudos && \
+    mamba run -n aiida-core-services pg_ctl stop
+
+USER root
+COPY ./before-notebook.d/* /usr/local/bin/before-notebook.d/
+RUN fix-permissions "${CONDA_DIR}" && \
+    fix-permissions "/home/${NB_USER}"
+
+USER ${NB_USER}
+WORKDIR "/home/${NB_USER}"

before-notebook.d/00_untar_home.sh

@@ -0,0 +1,19 @@
+#!/bin/bash
+#
+set -euo pipefail
+
+home="/home/${NB_USER}"
+
+if [[ ! -d ${home} ]]; then
+    echo "Directory $home does not exist!"
+    exit 1
+fi
+
+# Untar home archive file to restore home directory if it is empty
+if [[ $(ls -A ${home} | wc -l) = "0" ]];then
+  if [ -f /opt/home.tar ]; then
+    # untar /opt/home.tar to /home/jovyan to restore home directory
+    echo "Untarring /opt/home.tar to /home/jovyan"
+    tar -xf /opt/home.tar -C /home/jovyan
+  fi
+fi