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Author: ss0832

conformation_search.py

@@ -8,6 +8,7 @@
 import multioptpy
 import numpy as np
 import itertools
+import datetime
 
 bohr2ang = 0.529177210903
 ang2bohr = 1.0 / bohr2ang
@@ -414,8 +415,8 @@ def switch_conformer_with_tabu(energy_list, visit_counts, temperature=298.15, al
     tabu_alpha = args.tabu_alpha
     init_geom_num_list, init_element_list = read_xyz(args.INPUT)
     sampling_temperature = args.sampling_temperature
-    folder_name = os.path.splitext(args.INPUT)[0]+"_"+str(int(args.base_force))+"KJ_CS_REPORT"
-    
+    date_str = datetime.datetime.now().strftime("%Y%m%d_%H%M%S")
+    folder_name = os.path.splitext(args.INPUT)[0]+"_"+str(int(args.base_force))+"KJ_CS_"+date_str
     if not os.path.exists(folder_name):
         os.makedirs(folder_name)