CI: Test minimum package versions (#6940)

* Add resolution=lowest-direct CI job
* Fix extras parameter when from-lock: false
* Bump alembic
* Bump flask version
* Bump psycopg and sqlalchemy
* Bump pymatgen and ASE
* Bump tabulate
* Bump pydantic
* Bump pyparsing and ipython
* Upgrade lockfile

Author: danielhollas

.github/actions/install-aiida-core/action.yml

@@ -18,6 +18,10 @@ inputs:
     description: Install aiida-core dependencies from uv lock file
     default: 'true'
     required: false
+  resolution-strategy:
+    description: uv dependency resolution strategy
+    default: highest
+    required: false
 
 runs:
   using: composite
@@ -42,5 +46,6 @@ runs:
 
   - name: Install aiida-core
     if: ${{ inputs.from-lock != 'true' }}
-    run: uv pip install -e .${{ inputs.extras }}
+    run: |
+      uv pip install --resolution ${{ inputs.resolution-strategy }} -e .${{ inputs.extras && format('[{0}]', inputs.extras) || '' }}
     shell: bash

.github/workflows/ci-code.yml

@@ -28,9 +28,6 @@ jobs:
       matrix:
         python-version: ['3.9', '3.13']
         database-backend: [psql]
-        include:
-        - python-version: '3.9'
-          database-backend: sqlite
 
     services:
       postgres:
@@ -88,6 +85,45 @@ jobs:
         files: ./coverage.xml
         fail_ci_if_error: false  # don't fail job, if coverage upload fails
 
+  tests-minimum-requirements:
+    name: test minimum reqs (${{ matrix.python-version }}, ${{ matrix.database-backend }})
+    runs-on: ubuntu-24.04
+    timeout-minutes: 45
+    strategy:
+      fail-fast: false
+      matrix:
+        python-version: ['3.9']
+        database-backend: [sqlite]
+
+    services:
+      rabbitmq:
+        image: rabbitmq:3.8.14-management
+        ports:
+        - 5672:5672
+        - 15672:15672
+
+    steps:
+    - uses: actions/checkout@v4
+
+    - name: Install graphviz
+      run: sudo apt update && sudo apt install graphviz
+
+    - name: Install aiida-core
+      uses: ./.github/actions/install-aiida-core
+      with:
+        python-version: ${{ matrix.python-version }}
+        from-lock: 'false'
+        resolution-strategy: lowest-direct
+
+    - name: Setup SSH on localhost
+      run: .github/workflows/setup_ssh.sh
+
+    - name: Run test suite
+      env:
+        AIIDA_WARN_v3: 0
+      run: pytest --disable-warnings -n auto --db-backend ${{ matrix.database-backend }} -m 'not nightly' tests/
+
+
   tests-presto:
 
     runs-on: ubuntu-24.04

.github/workflows/docs-build.yml

@@ -24,7 +24,7 @@ jobs:
       uses: ./.github/actions/install-aiida-core
       with:
         python-version: '3.9'
-        extras: '[docs,tests,rest,atomic_tools]'
+        extras: docs,tests,rest,atomic_tools
         from-lock: 'false'
 
     - name: Build HTML docs

.github/workflows/release.yml

@@ -51,7 +51,7 @@ jobs:
       uses: ./.github/actions/install-aiida-core
       with:
         python-version: '3.11'
-        extras: '[pre-commit]'
+        extras: pre-commit
         from-lock: 'false'
 
     - name: Run pre-commit

.github/workflows/test-install.yml

@@ -199,7 +199,7 @@ jobs:
       uses: ./.github/actions/install-aiida-core
       with:
         python-version: ${{ matrix.python-version }}
-        extras: '[atomic_tools,docs,notebook,rest,tests,tui]'
+        extras: atomic_tools,docs,notebook,rest,tests,tui
         from-lock: 'false'
 
     - name: Setup AiiDA environment

environment.yml

@@ -6,7 +6,7 @@ channels:
 - defaults
 dependencies:
 - python~=3.9
-- alembic~=1.2
+- alembic~=1.8
 - archive-path~=0.4.2
 - asyncssh~=2.19.0
 - circus~=0.19.0
@@ -17,7 +17,7 @@ dependencies:
 - get-annotations~=0.1
 - python-graphviz~=0.19
 - plumpy~=0.25.0
-- ipython>=7
+- ipython>=7.6
 - jedi<0.19
 - jinja2~=3.0
 - kiwipy[rmq]~=0.8.4
@@ -26,13 +26,13 @@ dependencies:
 - paramiko~=3.0
 - pgsu~=0.3.0
 - psutil~=5.6
-- psycopg[binary]~=3.0
-- pydantic~=2.4
+- psycopg[binary]<4,>=3.0.2
+- pydantic~=2.6
 - pytz~=2021.1
 - pyyaml~=6.0
 - requests~=2.0
-- sqlalchemy~=2.0
-- tabulate<0.10.0,>=0.8.0
+- sqlalchemy<3,>=2.0.20
+- tabulate<0.10.0,>=0.9.0
 - tqdm~=4.45
 - typing-extensions~=4.0
 - upf_to_json~=0.9.2

pyproject.toml

@@ -19,7 +19,7 @@ classifiers = [
   'Topic :: Scientific/Engineering'
 ]
 dependencies = [
-  'alembic~=1.2',
+  'alembic~=1.8',
   'archive-path~=0.4.2',
   "asyncssh~=2.19.0",
   'circus~=0.19.0',
@@ -30,7 +30,7 @@ dependencies = [
   'get-annotations~=0.1;python_version<"3.10"',
   'graphviz~=0.19',
   'plumpy~=0.25.0',
-  'ipython>=7',
+  'ipython>=7.6',
   'jedi<0.19',
   'jinja2~=3.0',
   'kiwipy[rmq]~=0.8.4',
@@ -39,13 +39,13 @@ dependencies = [
   'paramiko~=3.0',
   'pgsu~=0.3.0',
   'psutil~=5.6',
-  'psycopg[binary]~=3.0',
-  'pydantic~=2.4',
+  'psycopg[binary]>=3.0.2,<4',
+  'pydantic~=2.6',
   'pytz~=2021.1',
   'pyyaml~=6.0',
   'requests~=2.0',
-  'sqlalchemy~=2.0',
-  'tabulate>=0.8.0,<0.10.0',
+  'sqlalchemy>=2.0.20,<3',
+  'tabulate>=0.9.0,<0.10.0',
   'tqdm~=4.45',
   'typing-extensions~=4.0;python_version<"3.10"',
   'upf_to_json~=0.9.2',
@@ -202,9 +202,9 @@ requires-python = '>=3.9'
 [project.optional-dependencies]
 atomic_tools = [
   'PyCifRW~=4.4',
-  'ase~=3.18',
+  'ase~=3.21',
   'matplotlib~=3.3,>=3.3.4',
-  'pymatgen>=2022.1.20',
+  'pymatgen>=2024.3.1',
   'pymysql~=0.9.3',
   'seekpath~=1.9,>=1.9.3',
   'spglib>=1.14,<3.0'
@@ -239,9 +239,9 @@ pre-commit = [
 ]
 rest = [
   'flask-cors~=3.0',
-  'flask-restful~=0.3.7',
-  'flask~=2.2',
-  'pyparsing~=3.0',
+  'flask-restful~=0.3.10',
+  'flask~=2.3.3',
+  'pyparsing~=3.1',
   'python-memcached~=1.59',
   'seekpath~=1.9,>=1.9.3'
 ]