fix X40 energy methods

valence-labs · Mar 8, 2024 · ad55296 · ad55296
1 parent c0ef5b1
commit ad55296
Show file tree

Hide file tree

Showing 2 changed files with 1 addition and 2 deletions.
diff --git a/openqdc/datasets/interaction/X40.py b/openqdc/datasets/interaction/X40.py
@@ -15,7 +15,7 @@ class X40(BaseInteractionDataset):
     __distance_unit__ = "ang"
     __forces_unit__ = "hartree/ang"
     __energy_methods__ = [
-        "default",
+        "CCSD(T)/CBS",
         "MP2/CBS",
         "dCCSD(T)/haDZ",
         "dCCSD(T)/haTZ",

diff --git a/openqdc/datasets/interaction/des370k.py b/openqdc/datasets/interaction/des370k.py
@@ -79,7 +79,6 @@ def read_raw_entries(self) -> List[Dict]:
             name = np.array([smiles0 + "." + smiles1])
 
             subsets = []
-            # for smiles in [canon_smiles0, canon_smiles1]:
             for smiles in [smiles0, smiles1]:
                 found = False
                 for functional_group, smiles_set in molecule_groups.items():