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