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Improve warning for "energy", "forces" key #419

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merged 1 commit into from
May 13, 2024
Merged

Improve warning for "energy", "forces" key #419

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6 changes: 3 additions & 3 deletions mace/data/utils.py
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Original file line number Diff line number Diff line change
Expand Up @@ -204,7 +204,7 @@ def load_from_xyz(
atoms_list = ase.io.read(file_path, index=":")
if energy_key == "energy":
logging.info(
"Using energy_key 'energy' is unsafe, consider using a different key, rewriting energies to 'REF_energy'"
"Since ASE version 3.23.0b1, using energy_key 'energy' is no longer safe when communicating between MACE and ASE. We recommend using a different key, rewriting energies to 'REF_energy'. You need to use --energy_key='REF_energy', to tell the key name chosen."
)
energy_key = "REF_energy"
for atoms in atoms_list:
Expand All @@ -215,7 +215,7 @@ def load_from_xyz(
atoms.info["REF_energy"] = None
if forces_key == "forces":
logging.info(
"Using forces_key 'forces' is unsafe, consider using a different key, rewriting forces to 'REF_forces'"
"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."
)
forces_key = "REF_forces"
for atoms in atoms_list:
Expand All @@ -226,7 +226,7 @@ def load_from_xyz(
atoms.arrays["REF_forces"] = None
if stress_key == "stress":
logging.info(
"Using stress_key 'stress' is unsafe, consider using a different key, rewriting stress to 'REF_stress'"
"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."
)
stress_key = "REF_stress"
for atoms in atoms_list:
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