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Add external_backend to settings.
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lohedges committed Dec 5, 2023
1 parent c158f98 commit f8947a7
Showing 1 changed file with 13 additions and 1 deletion.
14 changes: 13 additions & 1 deletion emle/emle.py
Original file line number Diff line number Diff line change
Expand Up @@ -337,7 +337,15 @@ class EMLECalculator:
}

# List of supported backends.
_supported_backends = ["torchani", "deepmd", "orca", "sander", "sqm", "xtb"]
_supported_backends = [
"torchani",
"deepmd",
"orca",
"sander",
"sqm",
"xtb",
"external",
]

# List of supported devices.
_supported_devices = ["cpu", "cuda"]
Expand Down Expand Up @@ -598,6 +606,9 @@ def __init__(
# Flag that an external backend is being used.
self._is_external_backend = True

# Set the backed to "external".
self._backend = "external"

if parm7 is not None:
if not isinstance(parm7, str):
raise ValueError("'parm7' must be of type 'str'")
Expand Down Expand Up @@ -959,6 +970,7 @@ def __init__(
"model": None if model is None else self._model,
"method": self._method,
"backend": self._backend,
"external_backend": None if external_backend is None else external_backend,
"mm_charges": None if mm_charges is None else self._mm_charges.tolist(),
"deepmd_model": deepmd_model,
"rascal_model": rascal_model,
Expand Down

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