remove pre-commit that conflict with precommit.ci (#72)

Adding yaml formatter and remove pre-commit CI workflow since it is conflict with `precommit.ci`

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

.github/PULL_REQUEST_TEMPLATE/config.yml

@@ -1,5 +1,5 @@
-
+---
 contact_links:
-  - name: AiiDA Users Forum
-    url: http://www.aiida.net/mailing-list/
-    about: For general questions and discussion
+    - name: AiiDA Users Forum
+      url: http://www.aiida.net/mailing-list/
+      about: For general questions and discussion

.github/workflows/deploy.yml

@@ -1,54 +1,45 @@
+---
 name: deploy
 
 on:
-  push:
-    branches:
-      - master
+    push:
+        branches:
+            - master
 
 
 jobs:
-  pre-commit:
-    runs-on: ubuntu-latest
-    steps:
-    - uses: actions/checkout@v2
-    - name: Set up Python 3.8
-      uses: actions/setup-python@v2
-      with:
-        python-version: 3.8
-    - uses: pre-commit/[email protected]
-
-  deploy-gh-pages:
-    if: github.repository == 'aiidateam/aiida-code-registry'
-    needs: pre-commit
-    runs-on: ubuntu-latest
-    env:
-      COMMIT_AUTHOR: Deploy Action
-      COMMIT_AUTHOR_EMAIL: [email protected]
-
-    steps:
-    - uses: actions/checkout@v2
-    - run: git fetch --no-tags --prune --depth=1 origin +refs/heads/*:refs/remotes/origin/*
-
-    - name: Set up Python 3.8
-      uses: actions/setup-python@v2
-      with:
-        python-version: 3.8
-
-    - name: Install dependencies
-      run: |
-        python -m pip install --upgrade pip
-        pip install -r ./.make_ghpages/requirements.txt
-
-    - name: Collect all setup info of computers/codes into a single JSON file.
-      run: |
-        python "${GITHUB_WORKSPACE}/.make_ghpages/generate_json.py"
-        cp -r "${GITHUB_WORKSPACE}/.make_ghpages/out" "${GITHUB_WORKSPACE}/out"
-
-    - name: update index.html
-      run: cp ./.make_ghpages/index.html out/
-
-    - name: Deploy 🚀
-      uses: JamesIves/[email protected]
-      with:
-        branch: gh-pages # The branch the action should deploy to.
-        folder: out # The folder the action should deploy.
+
+    deploy-gh-pages:
+        if: github.repository == 'aiidateam/aiida-code-registry'
+        runs-on: ubuntu-latest
+        env:
+            COMMIT_AUTHOR: Deploy Action
+            COMMIT_AUTHOR_EMAIL: [email protected]
+
+        steps:
+            - uses: actions/checkout@v2
+            - run: git fetch --no-tags --prune --depth=1 origin +refs/heads/*:refs/remotes/origin/*
+
+            - name: Set up Python 3.8
+              uses: actions/setup-python@v2
+              with:
+                  python-version: 3.8
+
+            - name: Install dependencies
+              run: |
+                  python -m pip install --upgrade pip
+                  pip install -r ./.make_ghpages/requirements.txt
+
+            - name: Collect all setup info of computers/codes into a single JSON file.
+              run: |
+                  python "${GITHUB_WORKSPACE}/.make_ghpages/generate_json.py"
+                  cp -r "${GITHUB_WORKSPACE}/.make_ghpages/out" "${GITHUB_WORKSPACE}/out"
+
+            - name: update index.html
+              run: cp ./.make_ghpages/index.html out/
+
+            - name: Deploy 🚀
+              uses: JamesIves/[email protected]
+              with:
+                  branch: gh-pages # The branch the action should deploy to.
+                  folder: out # The folder the action should deploy.

.github/workflows/test.yml

@@ -0,0 +1,25 @@
+---
+name: continuous-integration
+
+on: [push, pull_request]
+
+jobs:
+
+    test_generate_json:
+        runs-on: ubuntu-latest
+        steps:
+            - uses: actions/checkout@v2
+
+            - name: Set up Python 3.8
+              uses: actions/setup-python@v2
+              with:
+                  python-version: 3.8
+
+            - name: Install dependencies
+              run: |
+                  python -m pip install --upgrade pip
+                  pip install -r ./.make_ghpages/requirements.txt
+
+            - name: Collect all setup info of computers/codes into a single JSON file.
+              run: |-
+                  python "${GITHUB_WORKSPACE}/.make_ghpages/generate_json.py"

.pre-commit-config.yaml

@@ -1,18 +1,12 @@
+---
 repos:
-  - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.3.0  # Use the ref you want to point at
-    hooks:
-    - id: trailing-whitespace
-    - id: check-yaml
+    - repo: https://github.com/pre-commit/pre-commit-hooks
+      rev: v4.3.0 # Use the ref you want to point at
+      hooks:
+          - id: trailing-whitespace
+          - id: check-yaml
 
-  - repo: https://github.com/adrienverge/yamllint.git
-    rev: v1.28.0
-    hooks:
-      - id: yamllint
-        args: [-c=.yamllint, -s]
-        # only check yaml files for codes and computers setting
-        exclude: >
-          (?x)^(
-            .github/.* |
-            .pre-commit-config.yaml |
-          )$
+    - repo: https://github.com/jumanjihouse/pre-commit-hook-yamlfmt
+      rev: 0.2.2
+      hooks:
+          - id: yamlfmt

daint.cscs.ch/codes/cp2k-9.1-hybrid.yaml

@@ -1,10 +1,10 @@
 ---
-label: "cp2k-9.1"
-description: "CP2K compiled for daint-gpu"
-input_plugin: "cp2k"
+label: cp2k-9.1
+description: CP2K compiled for daint-gpu
+input_plugin: cp2k
 on_computer: true
-remote_abs_path: "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp"
+remote_abs_path: /apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp
 prepend_text: |
-  module load daint-gpu
-  module load CP2K
-append_text: " "
+    module load daint-gpu
+    module load CP2K
+append_text: ' '

daint.cscs.ch/codes/cp2k-9.1-multicore.yaml

@@ -1,10 +1,10 @@
 ---
-label: "cp2k-9.1"
-description: "CP2K 9.1 compiled by CSCS"
-input_plugin: "cp2k"
+label: cp2k-9.1
+description: CP2K 9.1 compiled by CSCS
+input_plugin: cp2k
 on_computer: true
-remote_abs_path: "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp"
+remote_abs_path: /apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp
 prepend_text: |
-  module load daint-mc
-  module load CP2K
-append_text: " "
+    module load daint-mc
+    module load CP2K
+append_text: ' '

daint.cscs.ch/codes/dos-7.0-multicore.yaml

@@ -1,10 +1,10 @@
 ---
-label: "dos-7.0"
-description: "QE dos.x compiled for daint-mc"
-input_plugin: "quantumespresso.dos"
+label: dos-7.0
+description: QE dos.x compiled for daint-mc
+input_plugin: quantumespresso.dos
 on_computer: true
-remote_abs_path: "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/dos.x"
+remote_abs_path: /apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/dos.x
 prepend_text: |
-  module load daint-mc
-  module load QuantumESPRESSO
-append_text: " "
+    module load daint-mc
+    module load QuantumESPRESSO
+append_text: ' '

daint.cscs.ch/codes/pp-7.0-multicore.yaml

@@ -1,10 +1,10 @@
 ---
-label: "pp-7.0"
-description: "PP compiled for daint-mc"
-input_plugin: "quantumespresso.pp"
+label: pp-7.0
+description: PP compiled for daint-mc
+input_plugin: quantumespresso.pp
 on_computer: true
-remote_abs_path: "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pp.x"
+remote_abs_path: /apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pp.x
 prepend_text: |
-  module load daint-mc
-  module load QuantumESPRESSO
-append_text: " "
+    module load daint-mc
+    module load QuantumESPRESSO
+append_text: ' '

daint.cscs.ch/codes/projwfc-7.0-multicore.yaml

@@ -1,10 +1,10 @@
 ---
-label: "projwfc-7.0"
-description: "PROJWFC compiled for daint-mc"
-input_plugin: "quantumespresso.projwfc"
+label: projwfc-7.0
+description: PROJWFC compiled for daint-mc
+input_plugin: quantumespresso.projwfc
 on_computer: true
-remote_abs_path: "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/projwfc.x"
+remote_abs_path: /apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/projwfc.x
 prepend_text: |
-  module load daint-mc
-  module load QuantumESPRESSO
-append_text: " "
+    module load daint-mc
+    module load QuantumESPRESSO
+append_text: ' '

daint.cscs.ch/codes/pw-7.0-multicore.yaml

@@ -1,10 +1,10 @@
 ---
-label: "pw-7.0"
-description: "PW compiled for daint-mc"
-input_plugin: "quantumespresso.pw"
+label: pw-7.0
+description: PW compiled for daint-mc
+input_plugin: quantumespresso.pw
 on_computer: true
-remote_abs_path: "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x"
+remote_abs_path: /apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x
 prepend_text: |
-  module load daint-mc
-  module load QuantumESPRESSO
-append_text: " "
+    module load daint-mc
+    module load QuantumESPRESSO
+append_text: ' '

daint.cscs.ch/hybrid-s1141/computer-configure.yaml

@@ -1,3 +1,3 @@
 ---
 safe_interval: 60
-proxy_command: "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22"
+proxy_command: ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22

daint.cscs.ch/hybrid-s1141/computer-setup.yaml

@@ -1,20 +1,20 @@
 ---
-label: "daint-hybrid-s1141"
-hostname: "daint.cscs.ch"
-description: "Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. Project s1141"
-transport: "ssh"
-scheduler: "slurm"
-shebang: "#!/bin/bash -l"
+label: daint-hybrid-s1141
+hostname: daint.cscs.ch
+description: Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. Project s1141
+transport: ssh
+scheduler: slurm
+shebang: '#!/bin/bash -l'
 mpiprocs_per_machine: 12
 num_cores_per_mpiproc: 1
 queue_name: normal
-work_dir: "/scratch/snx3000/{username}/aiida/"
-mpirun_command: "srun -n {tot_num_mpiprocs}"
+work_dir: /scratch/snx3000/{username}/aiida/
+mpirun_command: srun -n {tot_num_mpiprocs}
 prepend_text: |
-  #SBATCH --partition=normal
-  #SBATCH --account=s1141
-  #SBATCH --constraint=gpu
-  export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1}
-  source $MODULESHOME/init/bash
-  export CRAY_CUDA_MPS=1
-  ulimit -s unlimited
+    #SBATCH --partition=normal
+    #SBATCH --account=s1141
+    #SBATCH --constraint=gpu
+    export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1}
+    source $MODULESHOME/init/bash
+    export CRAY_CUDA_MPS=1
+    ulimit -s unlimited

daint.cscs.ch/hybrid/computer-configure.yaml

@@ -1,3 +1,3 @@
 ---
 safe_interval: 60
-proxy_command: "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22"
+proxy_command: ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22

daint.cscs.ch/hybrid/computer-setup.yaml

@@ -1,21 +1,21 @@
 ---
-label: "daint-hybrid"
-hostname: "daint.cscs.ch"
-description: "Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. HyperThreading is off"
-transport: "ssh"
-scheduler: "slurm"
-shebang: "#!/bin/bash -l"
+label: daint-hybrid
+hostname: daint.cscs.ch
+description: Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. HyperThreading is off
+transport: ssh
+scheduler: slurm
+shebang: '#!/bin/bash -l'
 mpiprocs_per_machine: 12
 num_cores_per_mpiproc: 1
 queue_name: normal
-work_dir: "/scratch/snx3000/{username}/aiida/"
-mpirun_command: "srun -n {tot_num_mpiprocs}"
+work_dir: /scratch/snx3000/{username}/aiida/
+mpirun_command: srun -n {tot_num_mpiprocs}
 prepend_text: |
-  ### computer prepend_text start ###
-  #SBATCH --partition=normal
-  #SBATCH --constraint=gpu
-  #SBATCH --hint=nomultithread
-  export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
-  export CRAY_CUDA_MPS=1
-  ulimit -s unlimited
-  ### computer prepend_text end ###
+    ### computer prepend_text start ###
+    #SBATCH --partition=normal
+    #SBATCH --constraint=gpu
+    #SBATCH --hint=nomultithread
+    export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+    export CRAY_CUDA_MPS=1
+    ulimit -s unlimited
+    ### computer prepend_text end ###

daint.cscs.ch/multicore/computer-configure.yaml

@@ -1,3 +1,3 @@
 ---
 safe_interval: 60
-proxy_command: "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22"
+proxy_command: ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22