search

selimsami / qforce

Apache License 2.0
57 stars 13 forks source link

Make ORCA's method order independent #26

Open selimsami opened 2 years ago

selimsami commented 2 years ago

You could add your own colt validator:

from Colt.validator import Validator

Validator.add_validator("qm_method", normalize_qm_method)

def normalize_qm_method(method):
    return sort(method.split()).join(' ')

Then:

opt_method = XTB2 :: qm_method
hess_method = B3LYP D4 def2-TZVP def2/J RIJCOSX :: qm_method
...

_Originally posted by @selimsami in https://github.com/selimsami/qforce/pull/12#discussion_r763858199_