Settings about qmflows HOT 5 CLOSED

I fixed this issue by introducing the special Settings keyword "__block _replace"

__block_replace = True

results in removing all existing key value pairs in the current node of the settings tree.

For example:

from qmworks import Settings
t = Settings()
t.input.xc.lda = ""
u = Settings()
u.input.xc.hybrid = 'b3lyp'
print(t.overlay(u))

        input:
              xc:
                 hybrid:     b3lyp
                 lda:

u.input.xc.__block_replace = True
print(t.overlay(u))

        input:
              xc:
                 __block_replace:     True
                 hybrid:     b3lyp

I added the __block_replace keyword already in the templates, so you don't need to add __block_replace to your user settings. It should just work know. Please try and let me know if you encounter any issues.

from qmflows.

By the way: these recent changes are currently only in the "develop" branch of qmworks

from qmflows.

Dear Lars,

I have tested it and I got a following error "RuntimeError: dictionary changed size during iteration"., which is related to templates.
slurm-2272394.txt

Kind regards,
Satesh

from qmflows.

Hi Satesh,

I cannot reproduce this problem, which your reported quite some time ago. Is it still occurring on your side?

Regards,
Lars

from qmflows.

Dear Lars,

I have tested them again and it is not occurring now.

Regards,
Satesh

from qmflows.