Merge branch 'master' into test/python-3.11

aiidalab · Jul 5, 2024 · a2f53fd · a2f53fd
2 parents c5feca7 + 6075e7c
commit a2f53fd
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Showing 3 changed files with 24 additions and 10 deletions.
diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
@@ -10,7 +10,8 @@ on:
     pull_request:
 
 env:
-    FORCE_COLOR: 1
+    FORCE_COLOR: "1"
+    UV_VERSION: "0.2.17"
 
 # https://docs.github.com/en/actions/using-jobs/using-concurrency
 concurrency:
@@ -43,7 +44,7 @@ jobs:
                   python-version: '3.11'
 
             - name: Install uv
-              run: curl --proto '=https' --tlsv1.2 -LsSf https://github.com/astral-sh/uv/releases/download/0.2.13/uv-installer.sh | sh
+              run: curl --proto '=https' --tlsv1.2 -LsSf https://github.com/astral-sh/uv/releases/download/${UV_VERSION}/uv-installer.sh | sh
 
             - name: Install package test dependencies
               # Notebook tests happen in the container, here we only need to install
@@ -115,7 +116,7 @@ jobs:
                   python-version: ${{ matrix.python-version }}
 
             - name: Install uv
-              run: curl --proto '=https' --tlsv1.2 -LsSf https://github.com/astral-sh/uv/releases/download/0.2.13/uv-installer.sh | sh
+              run: curl --proto '=https' --tlsv1.2 -LsSf https://github.com/astral-sh/uv/releases/download/${UV_VERSION}/uv-installer.sh | sh
 
             - name: Install package
             # NOTE: uv (unlike pip) does not compile python to bytecode after install.
@@ -124,10 +125,10 @@ jobs:
             # Ideally, these would be fixed, but vapory is largely unmaintained,
             # so here we simply keep the pip behaviour with the --compile flag.
             # See https://github.com/astral-sh/uv/issues/1928#issuecomment-1968857514
-              run: uv pip install --compile --system .[dev,smiles,optimade,eln] aiida-core==${{ matrix.aiida-core-version }}
+              run: uv pip install --compile --system -e .[dev,smiles,optimade,eln] aiida-core==${{ matrix.aiida-core-version }}
 
             - name: Run pytest
-              run: pytest -v tests --cov
+              run: pytest -v tests --cov=aiidalab_widgets_base
 
             - name: Upload coverage reports to Codecov
               uses: codecov/codecov-action@v4

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -4,7 +4,7 @@ ci:
 
 repos:
     - repo: https://github.com/pre-commit/pre-commit-hooks
-      rev: v4.5.0
+      rev: v4.6.0
       hooks:
           - id: check-json
           - id: check-yaml
@@ -13,7 +13,7 @@ repos:
             exclude: miscellaneous/structures
 
     - repo: https://github.com/astral-sh/ruff-pre-commit
-      rev: v0.3.4
+      rev: v0.5.0
       hooks:
           - id: ruff-format
             exclude: ^docs/.*
@@ -27,7 +27,7 @@ repos:
             args: [--preserve-quotes]
 
     - repo: https://github.com/sirosen/check-jsonschema
-      rev: 0.28.1
+      rev: 0.28.6
       hooks:
           - id: check-github-workflows
 

diff --git a/aiidalab_widgets_base/computational_resources.py b/aiidalab_widgets_base/computational_resources.py
@@ -1196,16 +1196,26 @@ def on_setup_code(self, _=None):
                 "append_text",
             ]
 
+            containerized_code_additional_items = [
+                "image_name",
+                "engine_command",
+            ]
+
             kwargs = {key: getattr(self, key).value for key in items_to_configure}
 
+            # Check for additional keys needed for orm.ContainerizedCode
+            for container_key in containerized_code_additional_items:
+                if container_key in self.code_setup.keys():
+                    kwargs[container_key] = self.code_setup[container_key]
+
             # set computer from its widget value the UUID of the computer.
             computer = orm.load_computer(self.computer.value)
 
             # Checking if the code with this name already exists
             qb = orm.QueryBuilder()
             qb.append(orm.Computer, filters={"uuid": computer.uuid}, tag="computer")
             qb.append(
-                orm.InstalledCode,
+                orm.AbstractCode,
                 with_computer="computer",
                 filters={"label": kwargs["label"]},
             )
@@ -1223,7 +1233,10 @@ def on_setup_code(self, _=None):
                 return False
 
             try:
-                code = orm.InstalledCode(computer=computer, **kwargs)
+                if "image_name" in kwargs.keys():
+                    code = orm.ContainerizedCode(computer=computer, **kwargs)
+                else:
+                    code = orm.InstalledCode(computer=computer, **kwargs)
             except (common.exceptions.InputValidationError, KeyError) as exception:
                 self.message = wrap_message(
                     f"Invalid input for code creation: <code>{exception}</code>",