pre-commit

.docker/Dockerfile

@@ -23,4 +23,4 @@ COPY scripts/60-pseudo-code-setup.sh /etc/init/run-before-daemon-start/
 RUN mkdir -p /opt/examples
 COPY _static/ /opt/examples
 
-USER ${SYSTEM_UID}
+USER ${SYSTEM_UID}

.docker/docker-bake.hcl

@@ -35,4 +35,4 @@ target "aiida-quantumespresso" {
   args = {
     "QE_VERSION" = "${QE_VERSION}"
   }
-}
+}

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

@@ -28,4 +28,4 @@ for code_name in pw ph; do
 done
 
 # Import example structures
-verdi data core.structure import ase /opt/examples/Si.cif
+verdi data core.structure import ase /opt/examples/Si.cif

.docker/tests/conftest.py

@@ -16,18 +16,19 @@ 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)
-    )
+
+    docker_services.wait_until_responsive(timeout=120.0, pause=0.1, check=lambda: is_container_ready(docker_compose))
+
 
 @pytest.fixture
 def container_user():
@@ -46,16 +47,14 @@ def execute(command, user=None, **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]
+    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)
+    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

@@ -1,6 +1,7 @@
 # -*- 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
@@ -13,18 +14,20 @@ def test_verdi_status(aiida_exec, container_user):
 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
+    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('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
+    assert 'terminated with state: finished [0]' in output

.github/workflows/docker.yml

@@ -7,10 +7,10 @@ on:
             - "docs/**"
             - "tests/**"
     push:
-        #branches:
-        #    - main
-        #tags:
-        #    - "v*"
+        branches:
+            - main
+        tags:
+            - "v*"
         paths-ignore:
             - "docs/**"
             - "tests/**"
@@ -43,7 +43,7 @@ jobs:
                   pip install --upgrade pip
                   pip install --upgrade -r requirements.txt
 
-            - name: Build image 
+            - name: Build image
               run: docker buildx bake -f docker-bake.hcl --set *.platform=linux/amd64 --load
               env:
                   # Full logs for CI build