From ad552962c7bc84132e72b280bf1d18f45eac724a Mon Sep 17 00:00:00 2001
From: mcneela <daniel.mcneela@valencelabs.com>
Date: Fri, 8 Mar 2024 11:04:13 -0500
Subject: [PATCH] fix X40 energy methods

---
 openqdc/datasets/interaction/X40.py     | 2 +-
 openqdc/datasets/interaction/des370k.py | 1 -
 2 files changed, 1 insertion(+), 2 deletions(-)

diff --git a/openqdc/datasets/interaction/X40.py b/openqdc/datasets/interaction/X40.py
index 826e455..09d65aa 100644
--- 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
index 4b866e7..9cbf736 100644
--- 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():