remove repetitive labels in qm8

NiharikaVadlamudi · Mar 26, 2022 · 456bf4d · 456bf4d
1 parent 799a5ed
commit 456bf4d
Showing 1 changed file with 1 addition and 2 deletions.
diff --git a/tdc/utils/label_name_list.py b/tdc/utils/label_name_list.py
@@ -260,8 +260,7 @@
 
 QM7_targets = ["E_PBE0", "E_max_EINDO", "I_max_ZINDO", "HOMO_ZINDO", "LUMO_ZINDO", "E_1st_ZINDO", "IP_ZINDO", "EA_ZINDO", "HOMO_PBE0", "LUMO_PBE0", "HOMO_GW", "LUMO_GW", "alpha_PBE0", "alpha_SCS"]
 QM8_targets =[
-      "E1-CC2", "E2-CC2", "f1-CC2", "f2-CC2", "E1-PBE0", "E2-PBE0", "f1-PBE0",
-      "f2-PBE0", "E1-PBE0", "E2-PBE0", "f1-PBE0", "f2-PBE0", "E1-CAM", "E2-CAM",
+      "E1-CC2", "E2-CC2", "f1-CC2", "f2-CC2", "E1-PBE0", "E2-PBE0", "f1-PBE0", "f2-PBE0", "E1-CAM", "E2-CAM",
       "f1-CAM", "f2-CAM"
   ]