chore: format

Author: anyangml

lambench/metrics/direct_task_weights.yml

@@ -3,41 +3,41 @@ AQM:
   energy_weight: 1.0
   force_weight: 1.0
   virial_weight: null
-  energy_std: 
+  energy_std:
     wB97: 0.026886363885976483
     PBE: 0.0274237364941365
-  force_std: 
+  force_std:
     wB97: 0.48079757014613167
     PBE: 0.36804974289536174
-  virial_std: 
+  virial_std:
     wB97: null
     PBE: null
 H_nature_2022:
   domain: Molecules
   energy_weight: 1.0
   force_weight: 1.0
   virial_weight: null
-  energy_std: 
+  energy_std:
     wB97: 0.39558742361833016
     PBE: 0.3680732527625157
-  force_std: 
+  force_std:
     wB97: 1.9680702171137432
     PBE: 2.075534952128696
-  virial_std: 
+  virial_std:
     wB97 : null
     PBE: null
 AIMD_Chig:
   domain: Molecules
   energy_weight: 1.0
   force_weight: 1.0
   virial_weight: null
-  energy_std: 
+  energy_std:
     wB97: 0.011235040126809573
     PBE: 0.009639542241251055
-  force_std: 
+  force_std:
     wB97: 0.8434356010200169
     PBE: 0.8628550274940282
-  virial_std: 
+  virial_std:
     wB97: null
     PBE: null
 HEA25_S:
@@ -135,4 +135,4 @@ Si_ZEO22:
   virial_weight: null
   energy_std: 0.035252909678594395
   force_std: 1.232529293429265
-  virial_std: null
+  virial_std: null

lambench/metrics/vishelper/results_fetcher.py

@@ -41,7 +41,7 @@ def aggregate_ood_results_for_one_model(
                     model_name=model.model_name, task_name=task
                 )
                 task_config = DIRECT_TASK_WEIGHTS[task].copy()
-       
+
                 if task in ["AQM", "H_nature_2022", "AIMD_Chig"]:
                     if model.supports_omol:
                         task_config["energy_std"] = task_config["energy_std"]["wB97"]
@@ -51,7 +51,7 @@ def aggregate_ood_results_for_one_model(
                         task_config["energy_std"] = task_config["energy_std"]["PBE"]
                         task_config["force_std"] = task_config["force_std"]["PBE"]
                         task_config["virial_std"] = task_config["virial_std"]["PBE"]
-            
+
                 if task_config["virial_weight"] is not None:
                     weight_virial = True
                 if len(task_result) != 1:

lambench/tasks/direct/direct_tasks.yml

@@ -3,11 +3,11 @@ AQM:
     PBE: "/bohr/lambench-ood-zwtr/v5/LAMBench-TestData-v4/AQM_PBE"
     wB97: "/bohr/lambench-ood-zwtr/v5/LAMBench-TestData-v4/AQM_wB97"
 H_nature_2022:
-  test_data: 
+  test_data:
     PBE: "/bohr/lambench-ood-zwtr/v5/LAMBench-TestData-v4/H2combustion_PBE"
     wB97: "/bohr/lambench-ood-zwtr/v5/LAMBench-TestData-v4/H2combustion_wB97"
 AIMD_Chig:
-  test_data: 
+  test_data:
     PBE: "/bohr/lambench-ood-zwtr/v5/LAMBench-TestData-v4/AIMDChig_PBE"
     wB97: "/bohr/lambench-ood-zwtr/v5/LAMBench-TestData-v4/AIMDChig_wB97"
 HEA25_S: