diff --git a/.github/workflows/docker-build-test-upload.yml b/.github/workflows/docker-build-test-upload.yml index 17f84b500..52364203b 100644 --- a/.github/workflows/docker-build-test-upload.yml +++ b/.github/workflows/docker-build-test-upload.yml @@ -72,4 +72,4 @@ jobs: python-version: 3.11 - name: Install Dev Dependencies 📦 - run: pip install -r docker/requirements-dev.txt + run: pip install -r requirements-docker.txt diff --git a/docker/Dockerfile b/Dockerfile similarity index 90% rename from docker/Dockerfile rename to Dockerfile index aca8a4731..0d0dad7a1 100644 --- a/docker/Dockerfile +++ b/Dockerfile @@ -1,11 +1,11 @@ # syntax=docker/dockerfile:1 FROM ghcr.io/astral-sh/uv:0.2.18 as uv -FROM base-image +FROM ghcr.io/aiidalab/full-stack:2024.1019 # 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 ${CONDA_DIR}/aiidalab-qe -COPY --chown=${NB_UID}:${NB_GID} --from=src . ${PREINSTALL_APP_FOLDER} +COPY --chown=${NB_UID}:${NB_GID} . ${PREINSTALL_APP_FOLDER} USER ${NB_USER} @@ -31,12 +31,7 @@ RUN --mount=from=uv,source=/uv,target=/bin/uv \ fix-permissions "${CONDA_DIR}" && \ fix-permissions "/home/${NB_USER}" -# The app version is used for installing the app when first time the container is started. -ARG APP_VERSION -ENV APP_VERSION ${APP_VERSION} - -ARG QE_VERSION -ENV QE_VERSION ${QE_VERSION} +ENV QE_VERSION="7.2" RUN mamba create -p /opt/conda/envs/quantum-espresso --yes \ qe=${QE_VERSION} \ && mamba clean --all -f -y && \ diff --git a/docker/before-notebook.d/70_prepare-qe-executable.sh b/before-notebook.d/70_prepare-qe-executable.sh similarity index 100% rename from docker/before-notebook.d/70_prepare-qe-executable.sh rename to before-notebook.d/70_prepare-qe-executable.sh diff --git a/docker/before-notebook.d/71_install-qeapp.sh b/before-notebook.d/71_install-qeapp.sh similarity index 100% rename from docker/before-notebook.d/71_install-qeapp.sh rename to before-notebook.d/71_install-qeapp.sh diff --git a/docker/build.json b/docker/build.json deleted file mode 100644 index 44dc1b92a..000000000 --- a/docker/build.json +++ /dev/null @@ -1,10 +0,0 @@ -{ - "variable": { - "AIIDALAB_BASE_IMAGE": { - "default": "ghcr.io/aiidalab/full-stack:2024.1019" - }, - "QE_VERSION": { - "default": "7.2" - } - } -} diff --git a/docker/docker-bake.hcl b/docker/docker-bake.hcl deleted file mode 100644 index 97017844f..000000000 --- a/docker/docker-bake.hcl +++ /dev/null @@ -1,27 +0,0 @@ -# docker-bake.hcl for building QeApp images -group "default" { - targets = ["qe"] -} - -variable "QE_VERSION" { -} - -variable "BASE_IMAGE" { - default = "aiidalab/full-stack:latest" -} - -variable "ORGANIZATION" { - default = "aiidalab" -} - -target "qe" { - tags = ["${ORGANIZATION}/qe:newly-baked"] - context = "." - contexts = { - src = ".." - base-image = "docker-image://${BASE_IMAGE}" - } - args = { - "QE_VERSION" = "${QE_VERSION}" - } -} diff --git a/docker/requirements-dev.txt b/requirements-docker.txt similarity index 100% rename from docker/requirements-dev.txt rename to requirements-docker.txt