Merge branch 'main' into pip-user

.pre-commit-config.yaml

@@ -19,6 +19,6 @@ repos:
             args: [--preserve-quotes]
 
     - repo: https://github.com/psf/black
-      rev: 23.12.1
+      rev: 24.3.0
       hooks:
           - id: black

build.json

@@ -14,12 +14,6 @@
     },
     "AIIDALAB_HOME_VERSION": {
       "default": "23.03.1"
-    },
-    "AIIDALAB_QE_VERSION": {
-      "default": "23.04.6"
-    },
-    "QE_VERSION": {
-      "default": "7.2"
     }
   }
 }

docker-bake.hcl

@@ -17,12 +17,6 @@ variable "AIIDALAB_VERSION" {
 variable "AIIDALAB_HOME_VERSION" {
 }
 
-variable "AIIDALAB_QE_VERSION" {
-}
-
-variable "QE_VERSION" {
-}
-
 variable "JUPYTER_BASE_IMAGE" {
   default = "jupyter/minimal-notebook:python-${PYTHON_VERSION}"
 }
@@ -40,7 +34,7 @@ variable "PLATFORMS" {
 }
 
 variable "TARGETS" {
-  default = ["base", "base-with-services", "lab", "full-stack", "qe"]
+  default = ["base", "base-with-services", "lab", "full-stack"]
 }
 
 function "tags" {
@@ -54,10 +48,6 @@ group "default" {
   targets = "${TARGETS}"
 }
 
-target "qe-meta" {
-  tags = tags("qe")
-}
-
 target "base-meta" {
   tags = tags("base")
 }
@@ -114,16 +104,3 @@ target "full-stack" {
   }
   platforms = "${PLATFORMS}"
 }
-
-target "qe" {
-  inherits = ["qe-meta"]
-  context = "stack/qe"
-  contexts = {
-    full-stack = "target:full-stack"
-  }
-  args = {
-    "AIIDALAB_QE_VERSION"    = "${AIIDALAB_QE_VERSION}"
-    "QE_VERSION"             = "${QE_VERSION}"
-  }
-  platforms = "${PLATFORMS}"
-}

stack/base/Dockerfile

@@ -17,9 +17,10 @@ WORKDIR /opt/
 ARG AIIDA_VERSION
 
 # Pin shared requirements in the base environment.
-# The lower bound of aiida-core is set to the version of aiida-core to prevent
-# lower aiida-core DB version installed and trigger database downgrade.
-RUN echo "aiida-core>=${AIIDA_VERSION},<3" > /opt/requirements.txt
+# We pin aiida-core to the exact installed version,
+# to prevent accidental upgrade or downgrade, that might
+# induce DB migration or break shared dependencies of AiiDAlab Apps.
+RUN echo "aiida-core==${AIIDA_VERSION}" > /opt/requirements.txt
 
 # Install the shared requirements.
 RUN mamba install --yes \

tests/conftest.py

@@ -92,8 +92,3 @@ def aiidalab_version(_build_config):
 @pytest.fixture(scope="session")
 def aiidalab_home_version(_build_config):
     return _build_config["AIIDALAB_HOME_VERSION"]["default"]
-
-
-@pytest.fixture(scope="session")
-def qe_version(_build_config):
-    return _build_config["QE_VERSION"]["default"]

tests/test-base-with-services.py

@@ -1,4 +1,5 @@
 """Services related tests."""
+
 import json
 from packaging.version import parse
 

tests/test-base.py

@@ -1,16 +1,17 @@
 """This module contains tests for the base image, which are AiiDA and package management related tests."""
+
 import pytest
 import json
 from packaging.version import parse
 
 
-@pytest.mark.parametrize("incompatible_version", ["1.6.3"])
+@pytest.mark.parametrize("incompatible_version", ["2.3.0"])
 def test_prevent_pip_install_of_incompatible_aiida_version(
     aiidalab_exec, nb_user, aiida_version, incompatible_version
 ):
     package_manager = "pip"
     assert parse(aiida_version) != parse(incompatible_version)
-    # Expected to succeed:
+    # Expected to succeed, although should be a no-op.
     aiidalab_exec(
         f"{package_manager} install aiida-core=={aiida_version}", user=nb_user
     )

tests/test-common.py

@@ -1,4 +1,5 @@
 """Tests for all images, which are docker/docker-compose related tests."""
+
 import requests