# custodian YAML spec: relax -> static, run with
#     cstdn run custodian_spec.yaml
# Keys starting with "$" are expanded from environment variables
# (here $SLURM_NTASKS is set by Slurm inside the job).

jobs:
- jb: custodian.vasp.jobs.VaspJob
  params:
    final: False
    suffix: .relax
- jb: custodian.vasp.jobs.VaspJob
  params:
    final: True
    suffix: .static
    backup: False
    settings_override:
    - {"file": "CONTCAR", "action": {"_file_copy": {"dest": "POSCAR"}}}
    - {"dict": "INCAR", "action": {"_set": {"NSW": 0, "IBRION": -1}}}

jobs_common_params:
  $vasp_cmd: ["mpirun", "-np", "$SLURM_NTASKS", "vasp_std"]

handlers:
- hdlr: custodian.vasp.handlers.VaspErrorHandler
- hdlr: custodian.vasp.handlers.MeshSymmetryErrorHandler
- hdlr: custodian.vasp.handlers.UnconvergedErrorHandler
- hdlr: custodian.vasp.handlers.NonConvergingErrorHandler
- hdlr: custodian.vasp.handlers.PotimErrorHandler

validators:
- vldr: custodian.vasp.validators.VasprunXMLValidator

custodian_params:
  max_errors: 10