Pre-commit: Add YAML and TOML formatters

.devcontainer/docker-compose.yml

@@ -1,38 +1,37 @@
----
 version: '3.4'
 
 services:
 
-    database:
-        image: postgres:15
-        environment:
-            POSTGRES_USER: postgres
-            POSTGRES_PASSWORD: password
-            POSTGRES_HOST_AUTH_METHOD: trust
-        healthcheck:
-            test: [ "CMD-SHELL", "pg_isready"]
-            interval: 5s
-            timeout: 5s
-            retries: 10
+  database:
+    image: postgres:15
+    environment:
+      POSTGRES_USER: postgres
+      POSTGRES_PASSWORD: password
+      POSTGRES_HOST_AUTH_METHOD: trust
+    healthcheck:
+      test: [CMD-SHELL, pg_isready]
+      interval: 5s
+      timeout: 5s
+      retries: 10
 
-    messaging:
-        image: rabbitmq:3.8.14-management
-        environment:
-            RABBITMQ_DEFAULT_USER: guest
-            RABBITMQ_DEFAULT_PASS: guest
-        healthcheck:
-            test: rabbitmq-diagnostics check_port_connectivity
-            interval: 30s
-            timeout: 30s
-            retries: 10
+  messaging:
+    image: rabbitmq:3.8.14-management
+    environment:
+      RABBITMQ_DEFAULT_USER: guest
+      RABBITMQ_DEFAULT_PASS: guest
+    healthcheck:
+      test: rabbitmq-diagnostics check_port_connectivity
+      interval: 30s
+      timeout: 30s
+      retries: 10
 
-    daemon:
-        image: ghcr.io/aiidateam/aiida-core-base:edge
-        user: aiida
-        entrypoint: tail -f /dev/null
-        environment:
-          SETUP_DEFAULT_AIIDA_PROFILE: 'true'
-          TZ: 'Europe/Zurich'
-        depends_on:
-            database:
-                condition: service_healthy
+  daemon:
+    image: ghcr.io/aiidateam/aiida-core-base:edge
+    user: aiida
+    entrypoint: tail -f /dev/null
+    environment:
+      SETUP_DEFAULT_AIIDA_PROFILE: 'true'
+      TZ: Europe/Zurich
+    depends_on:
+      database:
+        condition: service_healthy

.docker/aiida-core-base/s6-assets/config-quick-setup.yaml

@@ -1,4 +1,3 @@
----
 db_engine: postgresql_psycopg2
 db_backend: core.psql_dos
 db_host: database

.docker/aiida-core-with-services/s6-assets/config-quick-setup.yaml

@@ -1,3 +1,2 @@
----
 db_name: aiida_db
 db_username: aiida

.docker/docker-compose.aiida-core-base.yml

@@ -1,45 +1,44 @@
----
 version: '3.4'
 
 services:
 
-    database:
-        image: postgres:15
-        environment:
-            POSTGRES_USER: postgres
-            POSTGRES_PASSWORD: password
+  database:
+    image: postgres:15
+    environment:
+      POSTGRES_USER: postgres
+      POSTGRES_PASSWORD: password
         # volumes:
         #     - aiida-postgres-db:/var/lib/postgresql/data
-        healthcheck:
-            test: [ "CMD-SHELL", "pg_isready"]
-            interval: 5s
-            timeout: 5s
-            retries: 10
+    healthcheck:
+      test: [CMD-SHELL, pg_isready]
+      interval: 5s
+      timeout: 5s
+      retries: 10
 
-    messaging:
-        image: rabbitmq:3.8.14-management
-        environment:
-            RABBITMQ_DEFAULT_USER: guest
-            RABBITMQ_DEFAULT_PASS: guest
+  messaging:
+    image: rabbitmq:3.8.14-management
+    environment:
+      RABBITMQ_DEFAULT_USER: guest
+      RABBITMQ_DEFAULT_PASS: guest
         # volumes:
         #     - aiida-rmq-data:/var/lib/rabbitmq/
-        healthcheck:
-            test: rabbitmq-diagnostics check_port_connectivity
-            interval: 30s
-            timeout: 30s
-            retries: 10
+    healthcheck:
+      test: rabbitmq-diagnostics check_port_connectivity
+      interval: 30s
+      timeout: 30s
+      retries: 10
 
-    aiida:
-        image: ${REGISTRY:-}${BASE_IMAGE:-aiidateam/aiida-core-base}:${TAG:-latest}
-        environment:
-            RMQHOST: messaging
-            TZ: Europe/Zurich
-            SETUP_DEFAULT_AIIDA_PROFILE: 'true'
+  aiida:
+    image: ${REGISTRY:-}${BASE_IMAGE:-aiidateam/aiida-core-base}:${TAG:-latest}
+    environment:
+      RMQHOST: messaging
+      TZ: Europe/Zurich
+      SETUP_DEFAULT_AIIDA_PROFILE: 'true'
         # volumes:
         #     - aiida-home-folder:/home/aiida
-        depends_on:
-            database:
-                condition: service_healthy
+    depends_on:
+      database:
+        condition: service_healthy
             #messaging:
             #    condition: service_healthy
 

.docker/docker-compose.aiida-core-with-services.yml

@@ -1,15 +1,14 @@
----
 version: '3.4'
 
 services:
 
-    aiida:
-        image: ${REGISTRY:-}${BASE_IMAGE:-aiidateam/aiida-core-with-services}:${TAG:-latest}
-        environment:
-            TZ: Europe/Zurich
-            SETUP_DEFAULT_AIIDA_PROFILE: 'true'
+  aiida:
+    image: ${REGISTRY:-}${BASE_IMAGE:-aiidateam/aiida-core-with-services}:${TAG:-latest}
+    environment:
+      TZ: Europe/Zurich
+      SETUP_DEFAULT_AIIDA_PROFILE: 'true'
         #volumes:
         #    - aiida-home-folder:/home/aiida
 
 volumes:
-    aiida-home-folder:
+  aiida-home-folder:

.github/ISSUE_TEMPLATE/config.yml

@@ -1,7 +1,7 @@
 contact_links:
-  - name: AiiDA Discussions
-    url: https://github.com/aiidateam/aiida-core/discussions
-    about: For aiida-core questions and discussion
-  - name: AiiDA Users Forum
-    url: http://www.aiida.net/mailing-list/
-    about: For general questions and discussion
+- name: AiiDA Discussions
+  url: https://github.com/aiidateam/aiida-core/discussions
+  about: For aiida-core questions and discussion
+- name: AiiDA Users Forum
+  url: http://www.aiida.net/mailing-list/
+  about: For general questions and discussion

.github/actions/create-dev-env/action.yml

@@ -1,27 +1,26 @@
----
 name: Build environment
 description: Create build environment
 
 inputs:
-    architecture:
-        description: architecture to be run on
-        required: true
-        type: string
+  architecture:
+    description: architecture to be run on
+    required: true
+    type: string
 
 runs:
-    using: composite
-    steps:
+  using: composite
+  steps:
     # actions/setup-python doesn't support Linux arm64 runners
     # See: https://github.com/actions/setup-python/issues/108
     # python3 is manually preinstalled in the arm64 VM self-hosted runner
-        - name: Set Up Python 🐍
-          uses: actions/setup-python@v4
-          with:
-              python-version: 3.x
-          if: ${{ inputs.architecture == 'amd64' }}
+  - name: Set Up Python 🐍
+    uses: actions/setup-python@v4
+    with:
+      python-version: 3.x
+    if: ${{ inputs.architecture == 'amd64' }}
 
-        - name: Install Dev Dependencies 📦
-          run: |
-              pip install --upgrade pip
-              pip install --upgrade -r .docker/requirements.txt
-          shell: bash
+  - name: Install Dev Dependencies 📦
+    run: |
+      pip install --upgrade pip
+      pip install --upgrade -r .docker/requirements.txt
+    shell: bash

.github/actions/load-image/action.yml

@@ -1,31 +1,30 @@
----
 name: Load Docker image
 description: Download image tar and load it to docker
 
 inputs:
-    image:
-        description: Image name
-        required: true
-        type: string
-    architecture:
-        description: Image architecture
-        required: true
-        type: string
+  image:
+    description: Image name
+    required: true
+    type: string
+  architecture:
+    description: Image architecture
+    required: true
+    type: string
 
 runs:
-    using: composite
-    steps:
-        - name: Download built image 📥
-          uses: actions/download-artifact@v4
-          with:
-              name: ${{ inputs.image }}-${{ inputs.architecture }}
-              path: /tmp/
-        - name: Load downloaded image to docker 📥
-          run: |
-              docker load --input /tmp/${{ inputs.image }}-${{ inputs.architecture }}.tar
-              docker image ls --all
-          shell: bash
-        - name: Delete the file 🗑️
-          run: rm -f /tmp/${{ inputs.image }}-${{ inputs.architecture }}.tar
-          shell: bash
-          if: always()
+  using: composite
+  steps:
+  - name: Download built image 📥
+    uses: actions/download-artifact@v4
+    with:
+      name: ${{ inputs.image }}-${{ inputs.architecture }}
+      path: /tmp/
+  - name: Load downloaded image to docker 📥
+    run: |
+      docker load --input /tmp/${{ inputs.image }}-${{ inputs.architecture }}.tar
+      docker image ls --all
+    shell: bash
+  - name: Delete the file 🗑️
+    run: rm -f /tmp/${{ inputs.image }}-${{ inputs.architecture }}.tar
+    shell: bash
+    if: always()

.github/config/add-singularity.yaml

@@ -1,4 +1,3 @@
----
 label: add-singularity
 description: Bash run in Docker image through Singularity
 default_calc_job_plugin: core.arithmetic.add

.github/config/add.yaml

@@ -1,4 +1,3 @@
----
 label: add
 description: add
 default_calc_job_plugin: core.arithmetic.add

.github/config/doubler.yaml

@@ -1,4 +1,3 @@
----
 label: doubler
 description: doubler
 default_calc_job_plugin: core.templatereplacer

.github/config/localhost-config.yaml

@@ -1,3 +1,2 @@
----
 use_login_shell: true
 safe_interval: 0

.github/config/localhost.yaml

@@ -1,4 +1,3 @@
----
 label: localhost
 description: localhost
 hostname: localhost

.github/config/profile.yaml

@@ -1,4 +1,3 @@
----
 profile: test_aiida
 email: aiida@localhost
 first_name: Giuseppe

.github/config/slurm-ssh-config.yaml

@@ -1,7 +1,6 @@
----
 safe_interval: 0
 username: xenon
 look_for_keys: true
-key_filename: "PLACEHOLDER_SSH_KEY"
+key_filename: PLACEHOLDER_SSH_KEY
 key_policy: AutoAddPolicy
 port: 5001

.github/config/slurm-ssh.yaml

@@ -1,12 +1,11 @@
----
 label: slurm-ssh
 description: slurm container
 hostname: localhost
 transport: core.ssh
 scheduler: core.slurm
-shebang: "#!/bin/bash"
+shebang: '#!/bin/bash'
 work_dir: /home/{username}/workdir
-mpirun_command: "mpirun -np {tot_num_mpiprocs}"
+mpirun_command: mpirun -np {tot_num_mpiprocs}
 mpiprocs_per_machine: 1
-prepend_text: ""
-append_text: ""
+prepend_text: ''
+append_text: ''