Merge branch 'main' into python-3.10.11

Author: danielhollas

.github/workflows/build.yml

@@ -55,7 +55,7 @@ jobs:
 
             - name: Build and upload to ghcr.io 📤
               id: build-upload
-              uses: docker/bake-action@v4
+              uses: docker/bake-action@v5
               with:
                   push: true
                   # Using provenance to disable default attestation so it will build only desired images:

.github/workflows/main.yml

@@ -120,7 +120,7 @@ jobs:
         needs: [publish-dockerhub]
 
         steps:
-            - uses: softprops/action-gh-release@v0.1.15
+            - uses: softprops/action-gh-release@v2.0.6
               name: Create release
               with:
                   generate_release_notes: true

.pre-commit-config.yaml

@@ -5,7 +5,7 @@ ci:
 repos:
 
     - repo: https://github.com/pre-commit/pre-commit-hooks
-      rev: v4.5.0
+      rev: v4.6.0
       hooks:
           - id: check-json
           - id: end-of-file-fixer
@@ -18,14 +18,14 @@ repos:
             args: [--preserve-quotes]
 
     - repo: https://github.com/astral-sh/ruff-pre-commit
-      rev: v0.3.5
+      rev: v0.5.0
       hooks:
           - id: ruff-format
           - id: ruff
             args: [--fix, --exit-non-zero-on-fix, --show-fixes]
 
     - repo: https://github.com/python-jsonschema/check-jsonschema
-      rev: "0.27.3"
+      rev: "0.28.6"
       hooks:
           - id: check-dependabot
           - id: check-github-workflows

bumpver.toml

@@ -1,5 +1,5 @@
 [bumpver]
-current_version = "v2024.1020"
+current_version = "v2024.1021"
 version_pattern = "vYYYY.BUILD[-TAG]"
 commit_message = "Bump version {old_version} -> {new_version}."
 commit = true

stack/base-with-services/before-notebook.d/20_start-postgresql.sh

@@ -22,7 +22,8 @@ else
     chmod -R g-rwxs "${PGDATA}"
 
     if [[ -f ${PGDATA}/logfile ]]; then
-         mv "${PSQL_LOGFILE}" "${PSQL_LOGFILE}.1" && gzip "${PSQL_LOGFILE}.1"
+        rm -f "${PSQL_LOGFILE}.1.gz"
+        mv "${PSQL_LOGFILE}" "${PSQL_LOGFILE}.1" && gzip "${PSQL_LOGFILE}.1"
     fi
     # Cleaning up the mess if PostgreSQL was not shutdown properly.
     rm -vf "${PGDATA}/postmaster.pid"

stack/base/before-notebook.d/40_prepare-aiida.sh

@@ -74,6 +74,9 @@ load_computer('${computer_name}').set_minimum_job_poll_interval(${job_poll_inter
 else
 
   # Migration will run for the default profile.
+  pgrep -af 'verdi.* daemon' && echo "ERROR: AiiDA daemon is already running!" && exit 1
+  ## clean up stale PID-files -> .aiida/daemon/circus-{profile-name}.pid
+  rm -f /home/${NB_USER}/.aiida/daemon/circus-*.pid
   verdi storage migrate --force
 
 fi