diff --git a/.github/dependabot.yml b/.github/dependabot.yml
new file mode 100644
index 0000000..ce0d77c
--- /dev/null
+++ b/.github/dependabot.yml
@@ -0,0 +1,12 @@
+---
+version: 2
+updates:
+# Maintain dependencies for GitHub Actions
+    - package-ecosystem: github-actions
+      directory: /
+      schedule:
+          interval: monthly
+      groups:
+          gha-dependencies:
+              patterns:
+                  - '*'
diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
new file mode 100644
index 0000000..56c5f7f
--- /dev/null
+++ b/.github/workflows/build.yml
@@ -0,0 +1,79 @@
+---
+name: Build images and upload them to ghcr.io
+
+env:
+    BUILDKIT_PROGRESS: plain
+
+on:
+    workflow_call:
+        inputs:
+            runsOn:
+                description: GitHub Actions Runner image
+                required: true
+                type: string
+            platforms:
+                description: Target platforms for the build (linux/amd64 and/or linux/arm64)
+                required: true
+                type: string
+        outputs:
+            images:
+                description: Images identified by digests
+                value: ${{ jobs.build.outputs.images }}
+
+jobs:
+    build:
+        name: ${{ inputs.platforms }}
+        runs-on: ${{ inputs.runsOn }}
+        timeout-minutes: 120
+
+        outputs:
+            images: ${{ steps.bake_metadata.outputs.images }}
+
+        # Make sure we fail if any command in a piped command sequence fails
+        defaults:
+            run:
+                shell: bash -e -o pipefail {0}
+
+        steps:
+
+            - name: Checkout Repo ⚡️
+              uses: actions/checkout@v4
+
+            - name: Set up QEMU
+              if: ${{ inputs.platforms != 'linux/amd64' }}
+              uses: docker/setup-qemu-action@v3
+
+            - name: Set up Docker Buildx
+              uses: docker/setup-buildx-action@v3
+
+            - name: Login to GitHub Container Registry 🔑
+              uses: docker/login-action@v3
+              with:
+                  registry: ghcr.io
+                  username: ${{ github.actor }}
+                  password: ${{ secrets.GITHUB_TOKEN }}
+
+            - name: Build and upload to ghcr.io 📤
+              id: build-upload
+              uses: docker/bake-action@v4
+              with:
+                  push: true
+                  # Using provenance to disable default attestation so it will build only desired images:
+                  # https://github.com/orgs/community/discussions/45969
+                  provenance: false
+                  set: |
+                      *.platform=${{ inputs.platforms }}
+                      *.output=type=registry,push-by-digest=true,name-canonical=true
+                      *.cache-to=type=gha,scope=${{ github.workflow }},mode=max
+                      *.cache-from=type=gha,scope=${{ github.workflow }}
+                  files: |
+                      docker-bake.hcl
+                      build.json
+                      .github/workflows/env.hcl
+
+            - name: Set output variables
+              id: bake_metadata
+              run: |
+                  .github/workflows/extract-image-names.sh | tee -a "${GITHUB_OUTPUT}"
+              env:
+                  BAKE_METADATA: ${{ steps.build-upload.outputs.metadata }}
diff --git a/.github/workflows/build_and_test.yaml b/.github/workflows/build_and_test.yaml
deleted file mode 100644
index 5d13f27..0000000
--- a/.github/workflows/build_and_test.yaml
+++ /dev/null
@@ -1,44 +0,0 @@
-# Test the Docker image on every pull request.
-# 
-# The steps are:
-# 1. Build docker image using cached data.
-# 2. Start the docker container with local folder mounted to it.
-
-name: build-and-test-image-from-pull-request
-
-on:
-  [pull_request]
-
-jobs:
-
-  build-and-test:
-
-    runs-on: ubuntu-latest
-    timeout-minutes: 30
-
-    steps:
-      -
-        uses: actions/checkout@v2
-      -
-        name: Set up QEMU
-        uses: docker/setup-qemu-action@v1
-      -
-        name: Set up Docker Buildx
-        uses: docker/setup-buildx-action@v1
-      -
-        name: Cache Docker layers
-        uses: actions/cache@v2
-        with:
-          path: /tmp/.buildx-cache
-          key: ${{ runner.os }}-buildx-${{ github.sha }}
-          restore-keys: |
-            ${{ runner.os }}-buildx-
-      -
-        name: Build image locally
-        uses: docker/build-push-action@v2
-        with:
-          load: true
-          push: false
-          tags: psp-prerequisites:latest
-          cache-from: type=local,src=/tmp/.buildx-cache
-          cache-to: type=local,dest=/tmp/.buildx-cache
\ No newline at end of file
diff --git a/.github/workflows/env.hcl b/.github/workflows/env.hcl
new file mode 100644
index 0000000..9a8782a
--- /dev/null
+++ b/.github/workflows/env.hcl
@@ -0,0 +1,2 @@
+# env.hcl
+REGISTRY = "ghcr.io"
diff --git a/.github/workflows/extract-image-names.sh b/.github/workflows/extract-image-names.sh
new file mode 100755
index 0000000..a71b6c1
--- /dev/null
+++ b/.github/workflows/extract-image-names.sh
@@ -0,0 +1,45 @@
+#!/bin/bash
+
+set -euo pipefail
+
+# Extract image names together with their sha256 digests
+# from the docker/bake-action metadata output.
+# These together uniquely identify newly built images.
+
+# The input to this script is a JSON string passed via BAKE_METADATA env variable
+# Here's example input (trimmed to relevant bits):
+# BAKE_METADATA: {
+#    "qc-base": {
+#      "containerimage.descriptor": {
+#        "mediaType": "application/vnd.docker.distribution.manifest.v2+json",
+#        "digest": "sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
+#        "size": 6170,
+#      },
+#      "containerimage.digest": "sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
+#      "image.name": "ghcr.io/containers4hpc/qc-base"
+#    },
+#    "qc-full-stack": {
+#      "image.name": "ghcr.io/containers4hpc/qc-full-stack"
+#      "containerimage.digest": "sha256:85ee91f61be1ea601591c785db038e5899d68d5fb89e07d66d9efbe8f352ee48",
+#      "...": ""
+#    }
+#  }
+#
+# Example output (real output is on one line):
+#
+# images={
+#   "QC_BASE_IMAGE": "ghcr.io/containers4hpc/base@sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
+#   "QC_FULL_STACK_IMAGE": "ghcr.io/containers4hpc/full-stack@sha256:85ee91f61be1ea601591c785db038e5899d68d5fb89e07d66d9efbe8f352ee48",
+# }
+#
+# This json output is later turned to environment variables using fromJson() GHA builtin
+# (e.g. BASE_IMAGE=ghcr.io/containers4hpc/base@sha256:8e57a52b...)
+# and these are in turn read in the docker-compose.<target>.yml files for tests.
+
+if [[ -z ${BAKE_METADATA-} ]];then
+    echo "ERROR: Environment variable BAKE_METADATA is not set!"
+    exit 1
+fi
+
+images=$(echo "${BAKE_METADATA}" | jq -c '. as $base |[to_entries[] |{"key": (.key|ascii_upcase|sub("-"; "_"; "g") + "_IMAGE"), "value": [(.value."image.name"|split(",")[0]),.value."containerimage.digest"]|join("@")}] |from_entries')
+echo "images=$images"
diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml
new file mode 100644
index 0000000..6d41636
--- /dev/null
+++ b/.github/workflows/main.yml
@@ -0,0 +1,99 @@
+---
+name: Docker
+
+on:
+    pull_request:
+        paths-ignore:
+            - "**.md"
+            - ruff.toml
+            - bumpver.toml
+            - .pre-commit-config.yaml
+    push:
+        branches:
+            - main
+        tags:
+            - "v*"
+    workflow_dispatch:
+
+# https://docs.github.com/en/actions/using-jobs/using-concurrency
+concurrency:
+    # only cancel in-progress jobs or runs for the current workflow - matches against branch & tags
+    group: ${{ github.workflow }}-${{ github.ref }}
+    cancel-in-progress: true
+
+env:
+    FORCE_COLOR: 1
+
+jobs:
+
+    build-amd64:
+        uses: ./.github/workflows/build.yml
+        with:
+            runsOn: ubuntu-22.04
+            platforms: linux/amd64
+
+    test-amd64:
+        needs: build-amd64
+        strategy:
+            fail-fast: false
+            matrix:
+                target: ["qc-base", "qc-full-stack"]
+        uses: ./.github/workflows/test.yml
+        with:
+            runsOn: ubuntu-22.04
+            images: ${{ needs.build-amd64.outputs.images }}
+            target: ${{ matrix.target }}
+            integration: false
+
+    build:
+        needs: test-amd64
+        uses: ./.github/workflows/build.yml
+        with:
+            runsOn: ubuntu-22.04
+            platforms: linux/amd64,linux/arm64
+
+    # To save arm64 runner resources, we run the tests only on main
+    # and only for full-stack image (same for integration tests below).
+    test-arm64:
+        if: >-
+            github.repository == 'containers4hpc/quantum-container'
+            && (github.ref_type == 'tag' || github.ref_name == 'main')
+        needs: build
+        uses: ./.github/workflows/test.yml
+        with:
+            runsOn: buildjet-4vcpu-ubuntu-2204-arm
+            images: ${{ needs.build.outputs.images }}
+            target: qc-full-stack
+            integration: false
+
+    test-integration:
+        name: Integration tests
+        needs: build
+        strategy:
+            fail-fast: false
+            # Trick to exclude arm64 tests from PRs
+            # https://github.com/orgs/community/discussions/26253
+            matrix:
+                runner: [ubuntu-22.04, buildjet-4vcpu-ubuntu-2204-arm]
+                isPR:
+                    - ${{ github.event_name == 'pull_request' }}
+                exclude:
+                    - isPR: true
+                      runner: buildjet-4vcpu-ubuntu-2204-arm
+
+        uses: ./.github/workflows/test.yml
+        with:
+            runsOn: ${{ matrix.runner }}
+            images: ${{ needs.build.outputs.images }}
+            target: qc-full-stack
+            integration: true
+
+    publish-ghcr:
+        needs: [build, test-amd64]
+        uses: ./.github/workflows/publish.yml
+        with:
+            runsOn: ubuntu-22.04
+            images: ${{ needs.build.outputs.images }}
+            registry: ghcr.io
+        secrets: inherit
+
diff --git a/.github/workflows/publish.yml b/.github/workflows/publish.yml
new file mode 100644
index 0000000..b021012
--- /dev/null
+++ b/.github/workflows/publish.yml
@@ -0,0 +1,90 @@
+---
+name: Publish images to Docker container registries
+
+env:
+    # https://github.com/docker/metadata-action?tab=readme-ov-file#environment-variables
+    DOCKER_METADATA_PR_HEAD_SHA: true
+
+on:
+    workflow_call:
+        inputs:
+            runsOn:
+                description: GitHub Actions Runner image
+                required: true
+                type: string
+            images:
+                description: Images built in build step
+                required: true
+                type: string
+            registry:
+                description: Docker container registry
+                required: true
+                type: string
+
+jobs:
+
+    release:
+        runs-on: ${{ inputs.runsOn }}
+        timeout-minutes: 30
+        strategy:
+            fail-fast: true
+            matrix:
+                target: ["qc-base", "qc-full-stack"]
+
+        steps:
+            - uses: actions/checkout@v4
+
+            - name: Login to GitHub Container Registry 🔑
+              uses: docker/login-action@v3
+              with:
+                  registry: ghcr.io
+                  username: ${{ github.actor }}
+                  password: ${{ secrets.GITHUB_TOKEN }}
+
+            - name: Login to DockerHub 🔑
+              uses: docker/login-action@v3
+              if: inputs.registry == 'docker.io'
+              with:
+                  registry: docker.io
+                  username: ${{ secrets.DOCKER_USERNAME }}
+                  password: ${{ secrets.DOCKER_PASSWORD }}
+
+            - name: Read build variables
+              id: build_vars
+              run: |
+                  vars=$(cat build.json | jq -c '[.variable | to_entries[] | {"key": .key, "value": .value.default}] | from_entries')
+                  echo "vars=$vars" | tee -a "${GITHUB_OUTPUT}"
+
+            - name: Docker meta
+              id: meta
+              uses: docker/metadata-action@v5
+              env: ${{ fromJSON(steps.build_vars.outputs.vars) }}
+              with:
+                  # e.g. ghcr.io/containers4hpc/qc-full-stack
+                  # type=raw,value=python-${{ env.PYTHON_VERSION }},enable=${{ github.ref_type == 'tag' && startsWith(github.ref_name, 'v') }}
+                  images: ${{ inputs.registry }}/${{ github.repository_owner }}/${{ matrix.target }}
+                  tags: |
+                      type=ref,event=pr
+                      type=edge,enable={{is_default_branch}}
+                      type=match,pattern=v(\d{4}\.\d{4}(-.+)?),group=1
+
+            - name: Determine source image
+              id: images
+              run: |
+                  src=$(echo '${{ inputs.images }}'| jq -cr '.[("${{ matrix.target }}"|ascii_upcase|sub("-"; "_"; "g")) + "_IMAGE"]')
+                  echo "src=$src" | tee -a "${GITHUB_OUTPUT}"
+
+            - name: Push image
+              uses: akhilerm/tag-push-action@v2.2.0
+              with:
+                  src: ${{ steps.images.outputs.src }}
+                  dst: ${{ steps.meta.outputs.tags }}
+
+            - name: Docker Hub Description
+              if: inputs.registry == 'docker.io'
+              uses: peter-evans/dockerhub-description@v4
+              with:
+                  username: ${{ secrets.DOCKER_USERNAME }}
+                  password: ${{ secrets.DOCKER_PASSWORD }}
+                  repository: containers4hpc/${{ matrix.target }}
+                  short-description: ${{ github.event.repository.description }}
diff --git a/.github/workflows/push_to_dockerhub.yaml b/.github/workflows/push_to_dockerhub.yaml
deleted file mode 100644
index 25e88d7..0000000
--- a/.github/workflows/push_to_dockerhub.yaml
+++ /dev/null
@@ -1,50 +0,0 @@
-# Build the new Docker image on every commit to main branch and on every new tag.
-# No caching is involved for the image build. The new image is then pushed to the Docker Hub. 
-
-name: build-and-push-to-dockerhub
-
-on:
-  push:
-    branches:
-      - main
-    tags:
-      - 'v*'
-
-jobs:
-
-  build-and-push:
-
-    runs-on: ubuntu-latest
-    timeout-minutes: 30
-
-    steps:
-      -
-        uses: actions/checkout@v2
-      -
-        name: Docker meta
-        id: meta
-        uses: docker/metadata-action@v3
-        with:
-          images: ${{ github.repository }}
-          tags: |
-            type=ref,event=branch
-            type=semver,pattern={{version}}
-      -
-        name: Set up QEMU
-        uses: docker/setup-qemu-action@v1
-      -
-        name: Set up Docker Buildx
-        uses: docker/setup-buildx-action@v1
-      -
-        name: Login to DockerHub
-        uses: docker/login-action@v1
-        with:
-          username: ${{ secrets.DOCKER_USERNAME }}
-          password: ${{ secrets.DOCKER_PASSWORD }}
-      -
-        name: Build and push
-        id: docker_build
-        uses: docker/build-push-action@v2
-        with:
-          push: true
-          tags: ${{ steps.meta.outputs.tags }}
\ No newline at end of file
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
new file mode 100644
index 0000000..b2b424a
--- /dev/null
+++ b/.github/workflows/test.yml
@@ -0,0 +1,50 @@
+---
+name: Test newly built images
+
+on:
+    workflow_call:
+        inputs:
+            runsOn:
+                description: GitHub Actions Runner image
+                required: true
+                type: string
+            images:
+                description: Images built in build step
+                required: true
+                type: string
+            target:
+                description: Target image for testing
+                required: false
+                type: string
+            integration:
+                description: Run integration tests
+                required: false
+                type: boolean
+
+jobs:
+
+    test:
+        name: ${{ inputs.integration && inputs.runsOn || inputs.target }}
+        runs-on: ${{ inputs.runsOn }}
+        timeout-minutes: 20
+
+        steps:
+
+            - name: Checkout Repo ⚡️
+              uses: actions/checkout@v4
+
+            - name: Login to GitHub Container Registry 🔑
+              uses: docker/login-action@v3
+              with:
+                  registry: ghcr.io
+                  username: ${{ github.actor }}
+                  password: ${{ secrets.GITHUB_TOKEN }}
+
+            - name: Install dependencies 📦
+              run: |
+                  pip install -r requirements.txt
+                  pip freeze
+
+            # - name: Run tests
+            #   run: pytest -m "${{ inputs.integration && 'integration' || 'not integration' }}" --target ${{inputs.target}}
+            #   env: ${{ fromJSON(inputs.images) }}
diff --git a/README.md b/README.md
index 4692a78..24a3314 100644
--- a/README.md
+++ b/README.md
@@ -1,4 +1,11 @@
-# base image of ABI compatible MPICH 3.1.4
+# The build machine with all toolchains
+
+We are building two images the `ghcr.io/cnts4sci/openmpi` and `ghcr.io/cnts4sci/mpich`.
+The images is used as the base image for other software build.
+In the image, we provide as much as possible the regular math libraries as we can:
+
+- Lapack
+- FFTW
+- Libxc
+- ..??
 
-The image as base image for container that need to run on ABI compatible HPC machines. 
-The MPICH 3.1.4 is installed.
\ No newline at end of file
diff --git a/build.json b/build.json
new file mode 100644
index 0000000..5b5634d
--- /dev/null
+++ b/build.json
@@ -0,0 +1,7 @@
+{
+  "variable": {
+    "OPENMPI_VERSION": {
+      "default": "4.1.6"
+    }
+  }
+}
diff --git a/docker-bake.hcl b/docker-bake.hcl
new file mode 100644
index 0000000..38b8122
--- /dev/null
+++ b/docker-bake.hcl
@@ -0,0 +1,54 @@
+# docker-bake.hcl
+variable "VERSION" {
+}
+
+variable "ORGANIZATION" {
+  default = "cnts4sci"
+}
+
+variable "REGISTRY" {
+  default = "ghcr.io"
+}
+
+variable "PLATFORMS" {
+  default = ["linux/amd64"]
+}
+
+variable "BASE_IMAGE" {
+  default = "ubuntu:20.04"
+}
+
+variable "RUNTIME_BASE_IMAGE" {
+  default = "ubuntu:20.04"
+}
+
+variable "TARGETS" {
+  default = ["openmpi"]
+}
+
+# TAGS for softwares
+variable "OPENMPI_VERSION" {
+}
+
+function "tags" {
+  params = [image]
+  result = [
+    "${REGISTRY}/${ORGANIZATION}/${image}"
+  ]
+}
+
+group "default" {
+  targets = "${TARGETS}"
+}
+
+target "openmpi" {
+  tags = tags("openmpi")
+  context = "openmpi"
+  platforms = "${PLATFORMS}"
+  args = {
+    BASE_IMAGE = "${BASE_IMAGE}" 
+    RUNTIME_BASE_IMAGE = "${RUNTIME_BASE_IMAGE}"
+    OPENMPI_VERSION = "${OPENMPI_VERSION}"
+  }
+}
+
diff --git a/Dockerfile b/mpich/Dockerfile
similarity index 100%
rename from Dockerfile
rename to mpich/Dockerfile
diff --git a/openmpi/Dockerfile b/openmpi/Dockerfile
new file mode 100644
index 0000000..1152368
--- /dev/null
+++ b/openmpi/Dockerfile
@@ -0,0 +1,87 @@
+# syntax=docker/dockerfile:1
+
+ARG BASE_IMAGE
+ARG RUNTIME_BASE_IMAGE
+
+FROM ${BASE_IMAGE} AS toolchain-builder
+
+WORKDIR /openmpi-build
+
+# Build toolchains
+RUN apt-get update && apt-get install -y \
+    build-essential \
+    wget \
+    curl \
+    gcc \
+    g++ \
+    make \
+    libtool \
+    autoconf \
+    automake \
+    gfortran \
+    bzip2 \
+    tar \
+    git && \
+    rm -rf /var/lib/apt/lists/*
+
+RUN wget -c -O openmpi.tar.gz https://download.open-mpi.org/release/open-mpi/v4.1/openmpi-4.1.6.tar.gz && \
+    mkdir -p openmpi && \
+    tar xf openmpi.tar.gz -C openmpi --strip-components=1 && \
+    cd openmpi && \
+    ./configure --prefix=/opt/openmpi --enable-static --disable-shared && \
+    make -j$(nproc) && \
+    make install
+
+# Compile Lapack
+WORKDIR /lapack-build
+ARG LAPACK_VERSION="3.10.1"
+
+RUN wget -c -O lapack.tar.gz https://github.com/Reference-LAPACK/lapack/archive/refs/tags/v${LAPACK_VERSION}.tar.gz && \
+    mkdir -p lapack && \
+    tar xf lapack.tar.gz -C lapack --strip-components=1 && \
+    cd lapack && \
+    cp INSTALL/make.inc.gfortran make.inc && \
+    make lapacklib blaslib && \
+    mkdir -p /usr/local/lapack/lib && \
+    cp *.a /usr/local/lapack/lib
+
+# As build-machine image, it is not actually a runtime
+# but I do the runtime multi-stage build to minimize the size
+# and for testing the integrity of the openmpi/lapack... static build and move
+FROM ${RUNTIME_BASE_IMAGE}
+
+# Copy build toolchains from the builder stage
+COPY --from=toolchain-builder /opt/openmpi /opt/openmpi
+COPY --from=toolchain-builder /usr/local/lapack /usr/local/lapack
+
+RUN apt-get update && apt-get install -y \
+    build-essential \
+    wget \
+    curl \
+    gcc \
+    g++ \
+    make \
+    libtool \
+    autoconf \
+    automake \
+    gfortran \
+    bzip2 \
+    tar \
+    git && \
+    rm -rf /var/lib/apt/lists/*
+
+# Set up environment variables for OpenMPI
+ENV PATH="/opt/openmpi/bin:$PATH"
+ENV LD_LIBRARY_PATH="/opt/openmpi/lib:$LD_LIBRARY_PATH"
+
+# Compile QE (for test only)
+ARG QE_VERSION="7.0"
+
+RUN wget -c -O qe.tar.gz https://gitlab.com/QEF/q-e/-/archive/qe-${QE_VERSION}/q-e-qe-${QE_VERSION}.tar.gz && \
+    mkdir -p qe && \
+    tar xf qe.tar.gz -C qe --strip-components=1 && \
+    cd qe && \
+    LAPACK_LIBS=/usr/local/lapack/lib/liblapack.a BLAS_LIBS=/usr/local/lapack/lib/librefblas.a ./configure -enable-static && \
+    make -j8 pw && \
+    make install
+