Bump the gha-dependencies group with 7 updates

.github/workflows/docker.yml

@@ -32,9 +32,9 @@ jobs:
 
         steps:
             - name: Checkout Repo ⚡️
-              uses: actions/checkout@v3
+              uses: actions/checkout@v4
             - name: Set Up Python 🐍
-              uses: actions/setup-python@v4
+              uses: actions/setup-python@v5
               with:
                   python-version: 3.x
 
@@ -54,7 +54,7 @@ jobs:
             - name: Docker meta 📝
               if: always()
               id: meta
-              uses: docker/metadata-action@v4
+              uses: docker/metadata-action@v5
               with:
                   images: |
                       name=ghcr.io/unkcpz/aiida-sssp-workflow
@@ -66,7 +66,7 @@ jobs:
                       type=raw,value={{tag}},enable=${{ startsWith(github.ref, 'refs/tags/v') }}
             - name: Login to Container Registry 🔑
               if: always()
-              uses: docker/login-action@v2
+              uses: docker/login-action@v3
               with:
                   registry: ghcr.io
                   username: ${{ secrets.GHCR_USERNAME }}

.github/workflows/release.yml

@@ -16,10 +16,10 @@ jobs:
 
         steps:
 
-            - uses: actions/checkout@v2
+            - uses: actions/checkout@v4
 
             - name: Set up Python 3.10
-              uses: actions/setup-python@v2
+              uses: actions/setup-python@v5
               with:
                   python-version: '3.10'
 
@@ -34,7 +34,7 @@ jobs:
                   --wheel
                   --outdir dist/
             - name: Upload distribution artifact
-              uses: actions/upload-artifact@v2
+              uses: actions/upload-artifact@v4
               with:
                   name: release
                   path: dist/
@@ -45,7 +45,7 @@ jobs:
         runs-on: ubuntu-latest
 
         steps:
-            - uses: actions/download-artifact@v2
+            - uses: actions/download-artifact@v4
               name: Download distribution artifact
               with:
                   name: release
@@ -60,7 +60,7 @@ jobs:
                   repository_url: https://test.pypi.org/legacy/
                   skip_existing: true
 
-            - uses: softprops/action-gh-release@v0.1.14
+            - uses: softprops/action-gh-release@v2.0.8
               name: Create release
               if: startsWith(github.ref, 'refs/tags/')
               with:

src/aiida_sssp_workflow/workflows/convergence/cohesive_energy.py

@@ -189,7 +189,7 @@ def compute_xy(
 
     reference_node = orm.load_node(report.reference.uuid)
     output_parameters_r: orm.Dict = reference_node.outputs.output_parameters
-    y_ref = output_parameters_r['cohesive_energy_per_atom']
+    y_ref = output_parameters_r["cohesive_energy_per_atom"]
 
     xs = []
     ys = []
@@ -198,24 +198,25 @@ def compute_xy(
         if node_point.exit_status != 0:
             # TODO: log to a warning file for where the node is not finished_okay
             continue
-        
+
         x = node_point.wavefunction_cutoff
         xs.append(x)
 
         node = orm.load_node(node_point.uuid)
         output_parameters_p: orm.Dict = node.outputs.output_parameters
 
-        y = (output_parameters_p['cohesive_energy_per_atom'] - y_ref) / y_ref * 100
+        y = (output_parameters_p["cohesive_energy_per_atom"] - y_ref) / y_ref * 100
         ys.append(y)
-        ys_cohesive_energy_per_atom.append(output_parameters_p['cohesive_energy_per_atom'])
+        ys_cohesive_energy_per_atom.append(
+            output_parameters_p["cohesive_energy_per_atom"]
+        )
 
     return {
-        'xs': xs,
-        'ys': ys,
-        'ys_relative_diff': ys,
-        'ys_cohesive_energy_per_atom': ys_cohesive_energy_per_atom,
-        'metadata': {
-            'unit': '%',
-        }
+        "xs": xs,
+        "ys": ys,
+        "ys_relative_diff": ys,
+        "ys_cohesive_energy_per_atom": ys_cohesive_energy_per_atom,
+        "metadata": {
+            "unit": "%",
+        },
     }
-