Customised docker image for running calculation out-of-box

.docker/Dockerfile

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+#FROM ghcr.io/aiidateam/aiida-core-with-services:edge
+FROM ghcr.io/aiidateam/aiida-core-with-services:pr-6170
+
+USER root
+
+ARG QE_VERSION
+ENV QE_VERSION ${QE_VERSION}
+
+# Install aiida-quantumespresso from source code
+COPY --from=src . /tmp/aiida-quantumespresso
+RUN pip install /tmp/aiida-quantumespresso --no-cache-dir && \
+    rm -rf /tmp/aiida-quantumespresso
+
+# Install quantum espresso from conda (the latest version)
+RUN mamba install -y -c conda-forge qe=${QE_VERSION} && \
+    mamba clean --all -f -y && \
+    fix-permissions "${CONDA_DIR}" && \
+    fix-permissions "/home/${SYSTEM_USER}"
+
+COPY scripts/60-pseudo-code-setup.sh /etc/init/run-before-daemon-start/
+
+# Static example files
+RUN mkdir -p /opt/examples
+COPY _static/ /opt/examples
+
+USER ${SYSTEM_UID}

.docker/_static/Si.cif

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+# generated using pymatgen
+data_Si
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   3.86697465
+_cell_length_b   3.86697465
+_cell_length_c   3.86697465
+_cell_angle_alpha   60.00000000
+_cell_angle_beta   60.00000000
+_cell_angle_gamma   60.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Si
+_chemical_formula_sum   Si2
+_cell_volume   40.88829285
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Si  Si0  1  0.75000000  0.75000000  0.75000000  1
+  Si  Si1  1  0.50000000  0.50000000  0.50000000  1

.docker/docker-bake.hcl

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+# docker-bake.hcl
+variable "ORGANIZATION" {
+  default = "aiidateam"
+}
+
+variable "REGISTRY" {
+  default = "docker.io/"
+}
+
+variable "PLATFORMS" {
+  default = ["linux/amd64"]
+}
+
+variable "QE_VERSION" {
+  default = "7.2"
+}
+
+function "tags" {
+  params = [image]
+  result = [
+    "${REGISTRY}${ORGANIZATION}/${image}:newly-baked"
+  ]
+}
+
+group "default" {
+  targets = ["aiida-quantumespresso"]
+}
+
+target "aiida-quantumespresso" {
+  tags = tags("aiida-quantumespresso")
+  contexts = {
+    src = ".."
+  }
+  platforms = "${PLATFORMS}"
+  args = {
+    "QE_VERSION" = "${QE_VERSION}"
+  }
+}

.docker/docker-compose.aiida-quantumespresso.yml

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+---
+version: '3.4'
+
+services:
+
+    aiida:
+        image: ${REGISTRY:-}${BASE_IMAGE:-aiidateam/aiida-quantumespresso}:${TAG:-latest}
+        environment:
+            TZ: Europe/Zurich
+            SETUP_DEFAULT_AIIDA_PROFILE: 'true'
+        #volumes:
+        #    - aiida-home-folder:/home/aiida
+
+volumes:
+    aiida-home-folder:

.docker/requirements.txt

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+docker
+pre-commit
+pytest
+requests
+tabulate
+pytest-docker
+docker-compose
+pyyaml<=5.3.1

.docker/scripts/60-pseudo-code-setup.sh

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+#!/bin/bash
+
+# If lock file exists, then we have already run this script
+if [ -f ${HOME}/.lock_pseudo_code_setup ]; then
+    exit 0
+else
+    touch ${HOME}/.lock_pseudo_code_setup
+fi
+
+# Install pseudopotential libraries
+aiida-pseudo install sssp --functional PBE -p efficiency
+aiida-pseudo install sssp --functional PBE -p precision
+aiida-pseudo install sssp --functional PBEsol -p efficiency
+aiida-pseudo install sssp --functional PBEsol -p precision
+
+# Loop over executables to set up
+for code_name in pw ph; do
+    # Set up caching
+    verdi config set -a caching.enabled_for aiida.calculations:quantumespresso.${code_name}
+    # Set up code
+    verdi code create core.code.installed \
+        --non-interactive \
+        --label ${code_name}-${QE_VERSION} \
+        --description "${code_name}.x code on localhost" \
+        --default-calc-job-plugin quantumespresso.${code_name} \
+        --computer localhost --prepend-text 'eval "$(conda shell.posix hook)"\nconda activate base\nexport OMP_NUM_THREADS=1' \
+        --filepath-executable ${code_name}.x
+done
+
+# Import example structures
+verdi data core.structure import ase /opt/examples/Si.cif

.docker/tests/conftest.py

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+# -*- coding: utf-8 -*-
+# pylint: disable=missing-docstring, redefined-outer-name
+import json
+import re
+
+import pytest
+
+
+@pytest.fixture(scope='session')
+def docker_compose_file(pytestconfig):  # pylint: disable=unused-argument
+    return f'docker-compose.aiida-quantumespresso.yml'
+
+
+@pytest.fixture(scope='session')
+def docker_compose(docker_services):
+    # pylint: disable=protected-access
+    return docker_services._docker_compose
+
+def is_container_ready(dodkec_compose):
+    output = dodkec_compose.execute('exec -T aiida verdi status').decode().strip()
+    return 'Connected to RabbitMQ' in output and 'Daemon is running' in output
+
+@pytest.fixture(scope='session', autouse=True)
+def _docker_service_wait(docker_services):
+    """Container startup wait."""
+    docker_compose = docker_services._docker_compose
+
+    docker_services.wait_until_responsive(
+        timeout=120.0, pause=0.1, check=lambda: is_container_ready(docker_compose)
+    )
+
+@pytest.fixture
+def container_user():
+    return 'aiida'
+
+
+@pytest.fixture
+def aiida_exec(docker_compose):
+
+    def execute(command, user=None, **kwargs):
+        if user:
+            command = f'exec -T --user={user} aiida {command}'
+        else:
+            command = f'exec -T aiida {command}'
+        return docker_compose.execute(command, **kwargs)
+
+    return execute
+
+@pytest.fixture
+def qe_version(aiida_exec):
+    info = json.loads(
+        aiida_exec(
+            "mamba list -n base --json --full-name qe"
+        ).decode()
+    )[0]
+    return info['version']
+
+@pytest.fixture
+def sssp_version(aiida_exec):
+    output = aiida_exec("aiida-pseudo list").decode().strip()
+    return re.search(r"SSSP/(\d+\.\d+)/PBE/efficiency", output).group(1)

.docker/tests/test_aiida.py

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+# -*- coding: utf-8 -*-
+# pylint: disable=missing-docstring
+
+def test_verdi_status(aiida_exec, container_user):
+    output = aiida_exec('verdi status', user=container_user).decode().strip()
+    assert 'Connected to RabbitMQ' in output
+    assert 'Daemon is running' in output
+
+    # check that we have suppressed the warnings
+    assert 'Warning' not in output
+
+
+def test_computer_setup_success(aiida_exec, container_user):
+    output = aiida_exec('verdi computer test localhost', user=container_user).decode().strip()
+
+    assert "Success" in output
+    assert "Failed" not in output
+
+def test_run_real_pw_computation(aiida_exec, container_user, qe_version, sssp_version):
+    import re
+
+    output = aiida_exec("verdi data core.structure import ase /opt/examples/Si.cif", user=container_user).decode().strip()
+
+    # Find pk 
+    pk = re.search(r"PK = (\d+)", output).group(1)
+
+    cmd = f"aiida-quantumespresso calculation launch pw -X pw-{qe_version}@localhost -F SSSP/{sssp_version}/PBE/efficiency -S {pk} -k 1 1 1"
+    output = aiida_exec(cmd, user=container_user).decode().strip()
+
+    assert "terminated with state: finished [0]" in output

.github/workflows/docker.yml

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+---
+name: Build, test and push Docker Images
+
+on:
+    pull_request:
+        paths-ignore:
+            - "docs/**"
+            - "tests/**"
+    push:
+        #branches:
+        #    - main
+        #tags:
+        #    - "v*"
+        paths-ignore:
+            - "docs/**"
+            - "tests/**"
+    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
+
+jobs:
+    amd64-build:
+        runs-on: ubuntu-latest
+        defaults:
+            run:
+              shell: bash
+              working-directory: .docker
+
+        steps:
+            - name: Checkout Repo ⚡️
+              uses: actions/checkout@v3
+            - name: Set Up Python 🐍
+              uses: actions/setup-python@v4
+              with:
+                  python-version: 3.x
+
+            - name: Install Dev Dependencies 📦
+              run: |
+                  pip install --upgrade pip
+                  pip install --upgrade -r requirements.txt
+
+            - name: Build image 
+              run: docker buildx bake -f docker-bake.hcl --set *.platform=linux/amd64 --load
+              env:
+                  # Full logs for CI build
+                  BUILDKIT_PROGRESS: plain
+
+            - name: Run tests ✅
+              run: TAG=newly-baked python -m pytest -s tests
+
+            - name: Docker meta 📝
+              id: meta
+              uses: docker/metadata-action@v4
+              with:
+                  images: |
+                      name=ghcr.io/aiidateam/aiida-quantumespresso
+                  tags: |
+                      type=edge,enable={{is_default_branch}}
+                      type=sha,enable=${{ github.ref_type != 'tag' }}
+                      type=ref,event=pr
+                      type=match,pattern=v(\d+\.\d+.\d+),group=1
+                      type=raw,value={{tag}},enable=${{ startsWith(github.ref, 'refs/tags/v') }}
+
+            - name: Login to Container Registry 🔑
+              uses: docker/login-action@v2
+              with:
+                  registry: ghcr.io
+                  username: ${{ github.actor }}
+                  password: ${{ secrets.GITHUB_TOKEN }}
+
+            - name: Set tags for image and push 🏷️📤💾
+              run: |
+                  declare -a arr=(${{ steps.meta.outputs.tags }})
+                  for tag in "${arr[@]}"; do
+                      docker tag aiidateam/aiida-quantumespresso:newly-baked ${tag}
+                      docker push ${tag}
+                  done