NewtonNet model settings do not always get correctly passed to `_add_stdev_and_hess` or `_get_hessian`
Andrew-S-Rosen opened this issue · 1 comments
Details about the quacc environment
- quacc version: 0.9.1
- Python version: 3.11
What is the issue?
In the NewtonNet recipes, the model path and settings paths for the NewtonNet model architecture are (by default) pulled from the global quacc settings. However, if the user passes model_path
or settings_path
as **calc_kwargs
to the recipe, it will override the defaults.
quacc/src/quacc/recipes/newtonnet/core.py
Lines 64 to 68 in a73891d
This is all perfectly fine, but if a user passes a custom model_path
or settings_path
, this is not used by _add_stdev_and_hess
because that function is hard-coded to use only the global settings:
quacc/src/quacc/recipes/newtonnet/core.py
Lines 212 to 215 in a73891d
This can cause a potential conflict. Note that the same is true for _get_hessian()
:
quacc/src/quacc/recipes/newtonnet/ts.py
Lines 286 to 289 in a73891d
Tagging @samblau and @kumaranu.
How can we easily reproduce the issue?
from quacc.recipes.newtonnet.core import relax_job
from ase.build import molecule
atoms = molecule("CH4")
model_path = "/my/custom/model/path" # not in settings
relax_job(atoms, model_path=model_path)
I have address it for _get_hessian. Not sure if anything else is remaining as well.