diff --git a/pyproject.toml b/pyproject.toml index a694c7e..2421e9b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -11,6 +11,7 @@ dependencies = [ "metatensor-operations >=0.3.3,<0.4", "metatensor-torch >=0.7.6,<0.9", "metatomic-torch >=0.1.2,<0.2", + "metatomic-ase >=0.1.0,<0.2", "vesin", "requests", ] diff --git a/src/shiftml/ase/calculator.py b/src/shiftml/ase/calculator.py index 9523416..11a9945 100644 --- a/src/shiftml/ase/calculator.py +++ b/src/shiftml/ase/calculator.py @@ -4,7 +4,7 @@ import numpy as np import requests from metatomic.torch import ModelOutput -from metatomic.torch.ase_calculator import MetatomicCalculator +from metatomic_ase import MetatomicCalculator from platformdirs import user_cache_path from requests.adapters import HTTPAdapter from urllib3.util.retry import Retry