add yaml format check in pre-commit

pre-commit check of all yaml files in the repository, with yamlfmt
format yaml file automatically and with yamllint check the final format.

.pre-commit-config.yaml

@@ -0,0 +1,19 @@
+---
+repos:
+    - repo: https://github.com/pre-commit/pre-commit-hooks
+      rev: v3.2.0    # Use the ref you want to point at
+      hooks:
+          - id: check-yaml
+          - id: sort-simple-yaml
+          - id: trailing-whitespace
+
+    - repo: https://github.com/adrienverge/yamllint.git
+      rev: v1.21.0  # or higher tag
+      hooks:
+          - id: yamllint
+            args: [-c=.yamllint]
+
+    - repo: https://github.com/jumanjihouse/pre-commit-hook-yamlfmt
+      rev: 0.0.11  # or specific tag
+      hooks:
+          - id: yamlfmt

.yamllint

@@ -0,0 +1,8 @@
+---
+extends: default
+
+rules:
+  # 80 chars should be enough, but don't fail if a line is longer
+    line-length:
+        max: 200
+        level: warning

README.md

@@ -11,7 +11,7 @@ verdi computer setup --config https:///..../mycomputer.yml
 verdi computer configure ssh mycomputer
 ```
 
-Note: Some computers may need to be accessed via a proxy - e.g., for Piz Daint: 
+Note: Some computers may need to be accessed via a proxy - e.g., for Piz Daint:
 ```
 proxy_command: ssh <username>@ela.cscs.ch netcat daint.cscs.ch 22
 ```

computers/daint-hybrid/cp2k-6.1@daint-hybrid.yml

@@ -1,11 +1,12 @@
-label: "cp2k-6.1-18464"
-description: "CP2K with CUDA on daint, compiled by CSCS"
-input_plugin: "cp2k"
+---
+label: cp2k-6.1-18464
+description: CP2K with CUDA on daint, compiled by CSCS
+input_plugin: cp2k
 on_computer: true
-remote_abs_path: "/apps/daint/UES/jenkins/7.0.UP01/gpu/easybuild/software/CP2K/6.1-CrayGNU-19.10-cuda-10.1/bin/cp2k.psmp"
-computer: "daint-hybrid"
+remote_abs_path: /apps/daint/UES/jenkins/7.0.UP01/gpu/easybuild/software/CP2K/6.1-CrayGNU-19.10-cuda-10.1/bin/cp2k.psmp
+computer: daint-hybrid
 prepend_text: |
-  ###  code prepend_text start ###
-  module load CP2K
-  ###  code prepend_text end ###
-append_text: " "
+    ###  code prepend_text start ###
+    module load CP2K
+    ###  code prepend_text end ###
+append_text: ' '

computers/daint-hybrid/daint-hybrid.yml

@@ -1,21 +1,22 @@
-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"
+---
+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=$SLURM_CPUS_PER_TASK
-  export CRAY_CUDA_MPS=1
-  ulimit -s unlimited
-  module load daint-gpu
-  ### computer prepend_text end ###
+    ### computer prepend_text start ###
+    #SBATCH --partition=normal
+    #SBATCH --constraint=gpu
+    #SBATCH --hint=nomultithread
+    export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+    export CRAY_CUDA_MPS=1
+    ulimit -s unlimited
+    module load daint-gpu
+    ### computer prepend_text end ###

computers/daint-mc/cp2k-6.1@daint-mc.yml

@@ -1,11 +1,12 @@
-label: "cp2k-6.1-18464"
-description: "CP2K 6.1 compiled by CSCS"
-input_plugin: "cp2k"
+---
+label: cp2k-6.1-18464
+description: CP2K 6.1 compiled by CSCS
+input_plugin: cp2k
 on_computer: true
-remote_abs_path: "/apps/daint/UES/jenkins/7.0.UP01/mc/easybuild/software/CP2K/6.1-CrayGNU-19.10/bin/cp2k.psmp"
-computer: "daint-mc"
+remote_abs_path: /apps/daint/UES/jenkins/7.0.UP01/mc/easybuild/software/CP2K/6.1-CrayGNU-19.10/bin/cp2k.psmp
+computer: daint-mc
 prepend_text: |
-  ###  code prepend_text start ###
-  module load CP2K
-  ###  code prepend_text end ###
-append_text: " "
+    ###  code prepend_text start ###
+    module load CP2K
+    ###  code prepend_text end ###
+append_text: ' '

computers/daint-mc/daint-mc.yml

@@ -1,12 +1,13 @@
-label: "daint-mc"
-hostname: "daint.cscs.ch"
+---
+label: daint-mc
+hostname: daint.cscs.ch
 description: Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition.
 transport: ssh
-scheduler: "slurm"
-work_dir: "/scratch/snx3000/{username}/aiida_run/"
-shebang: "#!/bin/bash"
-mpirun_command: "srun -n {tot_num_mpiprocs}"
-mpiprocs_per_machine: "36"
+scheduler: slurm
+work_dir: /scratch/snx3000/{username}/aiida_run/
+shebang: '#!/bin/bash'
+mpirun_command: srun -n {tot_num_mpiprocs}
+mpiprocs_per_machine: '36'
 prepend_text: |
     ### computer prepend_text start ###
     #SBATCH --partition=normal
@@ -18,4 +19,4 @@ prepend_text: |
     module load daint-mc
     ulimit -s unlimited
     ### computer prepend_text end ###
-append_text: " "
+append_text: ' '

computers/fidis/cp2k-5.1@fidis.yml

@@ -1,13 +1,14 @@
-label: "cp2k-5.1"
-description: "CP2K 5.1 compiled by SCITAS"
-input_plugin: "cp2k"
+---
+label: cp2k-5.1
+description: CP2K 5.1 compiled by SCITAS
+input_plugin: cp2k
 on_computer: true
-remote_abs_path: "/ssoft/spack/cornalin/v2/opt/spack/linux-rhel7-x86_E5v4_Mellanox/intel-17.0.2/cp2k-5.1-gke4ujsx5qhx6zt7ncfo22hajqhp6n6b/bin/cp2k.popt"
-computer: "fidis"
+remote_abs_path: /ssoft/spack/cornalin/v2/opt/spack/linux-rhel7-x86_E5v4_Mellanox/intel-17.0.2/cp2k-5.1-gke4ujsx5qhx6zt7ncfo22hajqhp6n6b/bin/cp2k.popt
+computer: fidis
 prepend_text: |
-  source /ssoft/spack/bin/slmodules.sh -r deprecated
-  module load intel
-  module load intel-mpi intel-mkl
-  module load cp2k/5.1-mpi
-  export CP2K_DATA_DIR=/work/lsmo/aiida-lsmo-codes/data/cp2k/data
-append_text: " "
+    source /ssoft/spack/bin/slmodules.sh -r deprecated
+    module load intel
+    module load intel-mpi intel-mkl
+    module load cp2k/5.1-mpi
+    export CP2K_DATA_DIR=/work/lsmo/aiida-lsmo-codes/data/cp2k/data
+append_text: ' '

computers/fidis/fidis.yml

@@ -1,12 +1,12 @@
-
-label: "fidis"
-hostname: "fidis.epfl.ch"
+---
+label: fidis
+hostname: fidis.epfl.ch
 description: fidis EPFL computer
 transport: ssh
-scheduler: "slurm"
-work_dir: "/scratch/{username}/aiida_run/"
-shebang: "#!/bin/bash"
-mpirun_command: "srun -n {tot_num_mpiprocs}"
-mpiprocs_per_machine: "28"
-prepend_text: " "
-append_text: " "
+scheduler: slurm
+work_dir: /scratch/{username}/aiida_run/
+shebang: '#!/bin/bash'
+mpirun_command: srun -n {tot_num_mpiprocs}
+mpiprocs_per_machine: '28'
+prepend_text: ' '
+append_text: ' '