diff --git a/src/openqdc/datasets/interaction/des370k.py b/src/openqdc/datasets/interaction/des370k.py index 824da46..78b3bde 100644 --- a/src/openqdc/datasets/interaction/des370k.py +++ b/src/openqdc/datasets/interaction/des370k.py @@ -24,15 +24,15 @@ class DES370K(BaseInteractionDataset): "ccsd(t)/cbs", # cbs "ccsd(t)/nn", # nn "sapt0/aug-cc-pwcvxz", - "sapt0/aug-cc-pwcvxz", - "sapt0/aug-cc-pwcvxz", - "sapt0/aug-cc-pwcvxz", - "sapt0/aug-cc-pwcvxz", - "sapt0/aug-cc-pwcvxz", - "sapt0/aug-cc-pwcvxz", - "sapt0/aug-cc-pwcvxz", - "sapt0/aug-cc-pwcvxz", - "sapt0/aug-cc-pwcvxz", + "sapt0/aug-cc-pwcvxz_es", + "sapt0/aug-cc-pwcvxz_ex", + "sapt0/aug-cc-pwcvxz_exs2", + "sapt0/aug-cc-pwcvxz_ind", + "sapt0/aug-cc-pwcvxz_exind", + "sapt0/aug-cc-pwcvxz_disp", + "sapt0/aug-cc-pwcvxz_exdisp_os", + "sapt0/aug-cc-pwcvxz_exdisp_ss", + "sapt0/aug-cc-pwcvxz_delta_HF", ] energy_target_names = [ @@ -87,27 +87,10 @@ def read_raw_entries(self) -> List[Dict]: name = np.array([smiles0 + "." + smiles1]) item = dict( - mol0=dict( - smiles=smiles0, - atomic_inputs=atomic_inputs0, - n_atoms=natoms0, - charge=charge0, - elements=elements0, - atomic_nums=atomic_nums0, - pos=pos0, - ), - mol1=dict( - smiles=smiles1, - atomic_inputs=atomic_inputs1, - n_atoms=natoms1, - charge=charge1, - elements=elements1, - atomic_nums=atomic_nums1, - pos=pos1, - ), energies=energies, subset=np.array(["DES370K"]), n_atoms=np.array([natoms0 + natoms1], dtype=np.int32), + n_atoms_first=np.array([natoms0], dtype=np.int32), atomic_inputs=atomic_inputs, name=name, )