diff --git a/mace/data/utils.py b/mace/data/utils.py index cd913c92..4bd909bf 100644 --- a/mace/data/utils.py +++ b/mace/data/utils.py @@ -215,7 +215,7 @@ def load_from_xyz( atoms.info["REF_energy"] = None if forces_key == "forces": logging.info( - "Since ASE version 3.23.0b1, using energy_key 'forces' is no longer safe when communicating between MACE and ASE. We recommend using a different key, rewriting energies to 'REF_forces'. You need to use --forces_key='REF_forces', to tell the key name chosen." + "Since ASE version 3.23.0b1, using force_key 'forces' is no longer safe when communicating between MACE and ASE. We recommend using a different key, rewriting energies to 'REF_forces'. You need to use --forces_key='REF_forces', to tell the key name chosen." ) forces_key = "REF_forces" for atoms in atoms_list: @@ -226,7 +226,7 @@ def load_from_xyz( atoms.arrays["REF_forces"] = None if stress_key == "stress": logging.info( - "Since ASE version 3.23.0b1, using energy_key 'stress' is no longer safe when communicating between MACE and ASE. We recommend using a different key, rewriting energies to 'REF_stress'. You need to use --stress_key='REF_stress', to tell the key name chosen." + "Since ASE version 3.23.0b1, using stress_key 'stress' is no longer safe when communicating between MACE and ASE. We recommend using a different key, rewriting energies to 'REF_stress'. You need to use --stress_key='REF_stress', to tell the key name chosen." ) stress_key = "REF_stress" for atoms in atoms_list: diff --git a/mace/tools/scripts_utils.py b/mace/tools/scripts_utils.py index 17630bf3..2d75a7b1 100644 --- a/mace/tools/scripts_utils.py +++ b/mace/tools/scripts_utils.py @@ -91,6 +91,8 @@ def get_dataset_from_xyz( energy_key=energy_key, forces_key=forces_key, dipole_key=dipole_key, + stress_key=stress_key, + virials_key=virials_key, charges_key=charges_key, extract_atomic_energies=False, )