_base
Common utility functions for universal machine-learned interatomic potentials.
freezeargs ¶
Convert a mutable dictionary into immutable. Useful to make sure dictionary args are compatible with cache From https://stackoverflow.com/a/53394430
Parameters:
-
func
(Callable
) –Function to be wrapped.
Returns:
-
Callable
–Wrapped function with frozen dictionary arguments.
Source code in quacc/recipes/mlp/_base.py
pick_calculator
cached
¶
pick_calculator(
method: Literal[
"mace-mp",
"m3gnet",
"chgnet",
"tensornet",
"sevennet",
"orb",
"fairchem",
],
**calc_kwargs
) -> BaseCalculator
Adapted from matcalc.util.get_universal_calculator
.
Note
To use orb
method, pynanoflann
must be installed. To install pynanoflann
,
run pip install "pynanoflann@git+https://github.com/dwastberg/pynanoflann"
.
The orb_models
are licensed under the APACHE license as found at the following
link: https://github.com/orbital-materials/orb-models
Parameters:
-
method
(Literal['mace-mp', 'm3gnet', 'chgnet', 'tensornet', 'sevennet', 'orb', 'fairchem']
) –Name of the calculator to use.
-
**calc_kwargs
–Custom kwargs for the underlying calculator. Set a value to
quacc.Remove
to remove a pre-existing key entirely.
Returns:
-
BaseCalculator
–The instantiated calculator
Source code in quacc/recipes/mlp/_base.py
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