# jobflow-remote 1.x project file.
# Copy to ~/.jfremote/dft_tutorial.yaml, edit the placeholders, then run
#     jf project check --errors
#     jf admin reset           # initialise the queue database (first time only)
#     jf runner start
# The project name is "dft_tutorial"; select it with
#     export JFREMOTE_PROJECT=dft_tutorial   (needed only if you have several projects)

name: dft_tutorial

workers:
  # A remote Slurm cluster reached through SSH from the machine running the runner
  hpc_cpu:
    type: remote
    scheduler_type: slurm
    host: login.cluster.example.edu
    user: myname
    # key_filename: ~/.ssh/id_ed25519      # optional, otherwise ssh-agent / defaults
    work_dir: /scratch/myname/jfr_runs     # absolute path, no $VARIABLES
    pre_run: |
      source ~/miniforge3/etc/profile.d/conda.sh
      conda activate wf
      module load intel-oneapi vasp/6.5.1
      ulimit -s unlimited
      export OMP_NUM_THREADS=1
    timeout_execute: 60
    max_jobs: 20                           # never more than 20 jobs in the queue
    resources:                             # default #SBATCH values (qtoolkit names)
      partition: cpu
      nodes: 1
      ntasks_per_node: 32
      cpus_per_task: 1
      time: "08:00:00"

  # Run small jobs (parsing, plotting, fitting) on the runner machine itself
  local_shell:
    type: local
    scheduler_type: shell
    work_dir: /home/myname/jfr_local
    timeout_execute: 60

# MongoDB that stores the state of every Job/Flow (must be a MongoStore)
queue:
  store:
    type: MongoStore
    host: localhost
    port: 27017
    database: jfr_dft_tutorial
    username: dft_user
    password: change_me
    collection_name: jobs

# Where job outputs (task documents) are written; same syntax as JOB_STORE in jobflow
jobstore:
  docs_store:
    type: MongoStore
    host: localhost
    port: 27017
    database: jfr_dft_tutorial
    username: dft_user
    password: change_me
    collection_name: outputs
  additional_stores:
    data:
      type: GridFSStore
      host: localhost
      port: 27017
      database: jfr_dft_tutorial
      username: dft_user
      password: change_me
      collection_name: outputs_blobs

# Named execution configurations that can be chosen per job
exec_config:
  vasp6:
    modules:
      - intel-oneapi
      - vasp/6.5.1
    export:
      OMP_NUM_THREADS: 1
    pre_run: ulimit -s unlimited