From 4fadbf51d9c28ee3da1d50ae83c9610cfb7d0300 Mon Sep 17 00:00:00 2001 From: Misko Date: Thu, 19 Dec 2024 18:05:39 +0000 Subject: [PATCH] remove info_fields, there is already a way to do this using r_data_keys --- src/fairchem/core/datasets/ase_datasets.py | 6 ------ 1 file changed, 6 deletions(-) diff --git a/src/fairchem/core/datasets/ase_datasets.py b/src/fairchem/core/datasets/ase_datasets.py index e0c0db3a4..ebbe1dfac 100644 --- a/src/fairchem/core/datasets/ase_datasets.py +++ b/src/fairchem/core/datasets/ase_datasets.py @@ -103,8 +103,6 @@ def __init__( self.ids = self._load_dataset_get_ids(config) self.num_samples = len(self.ids) - self.info_fields = config.get("info_fields", []) - if len(self.ids) == 0: raise ValueError( rf"No valid ase data found! \n" @@ -133,10 +131,6 @@ def __getitem__(self, idx): data_object.fid = fid data_object.natoms = len(atoms) - # load additional info from dataset - for info_field in self.info_fields: - setattr(data_object, info_field, atoms.info.get(info_field)) - # apply linear reference if self.a2g.r_energy is True and self.lin_ref is not None: data_object.energy -= sum(self.lin_ref[data_object.atomic_numbers.long()])