Templates

The input generations consist of two parts: chosing a template (see templates) for the kind of calculation to perform and adding some settings to that template. Notice that the user can either pick a specific package template or provides only generic keywords.

YAML

The YAML markdown format is used together with the yaml module to implement the mechanism to load the templates.

For Example, the default parameter for a single point calculation for several package is:

specific:
  adf:
     basis:
       type: SZ
     numericalquality:
       normal
     scf:
       converge: 1e-6
       iterations: 100
  ams:
     ams:
       Task: SinglePoint
  dftb:
    dftb:
      resourcesdir:
        "DFTB.org/3ob-3-1"
    task:
      runtype: SP

  cp2k:
    force_eval:
      dft:
        mgrid:
          cutoff: 400
          ngrids: 4
        print:
          mo:
            add_last: numeric
            each:
              qs_scf: 0
            eigenvalues: ""
            eigenvectors: ""
            filename: "./mo.data"
            ndigits: 36
            occupation_numbers: ""
        qs:
            method: gpw
        scf:
            eps_scf: 1e-06
            max_scf: 200
            scf_guess: restart

      subsys:
        cell:
          periodic: xyz
    global:
      print_level: low
      project: cp2k
      run_type: energy

  orca:
    method:
        method: dft
        functional: lda
    basis:
        basis: sto_sz