New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Make ORCA's method order independent #26

Open

selimsami opened this issue Dec 8, 2021 · 0 comments

Owner

selimsami commented Dec 8, 2021

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 #12 (comment)

The text was updated successfully, but these errors were encountered:

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment