Changed indentation

tools/regression-tests/run_tests.py

@@ -13,6 +13,9 @@ UPDATE: July 5, 2024:
     + simplify the build configuration (no need to build the Python module)
     + specify tolerances for individual quantities for any input script to override the global values
 
+  TODO:
+    + distribute the input list across multiple processes via multiprocessing
+
   Example usage:
     1) Simple use (using the provided tools/regression-tests/config.yaml and the examples/ folder at the top level)
        python3 run_tests.py --lmp-bin=/path/to/lmp_binary
@@ -134,7 +137,7 @@ def extract_data_to_yaml(inputFileName):
                 docs += "]\n"
 
     # load the docs into a YAML data struture
-    #print(docs)
+
     try:
         yaml_struct = yaml.load_all(docs, Loader=Loader)
         thermo = list(yaml_struct)
@@ -157,20 +160,20 @@ def get_lammps_build_configuration(lmp_binary):
     packages = ""
     reading = False
     row = 0
-    for l in output:
-      if l != "":
-        if l == "Installed packages:":
+    for line in output:
+        if line != "":
+            if line == "Installed packages:":
                 reading = True
                 n = row
-        if "List of individual style options" in l:
+            if "List of individual style options" in line:
                 reading = False
             if reading == True and row > n:
-          packages += l.strip() + " "
+                packages += line.strip() + " "
 
-      if "OS:" in l:
-        operating_system = l
-      if "Git info" in l:
-        GitInfo = l
+        if "OS:" in line:
+            operating_system = line
+        if "Git info" in line:
+            GitInfo = line
   
         row += 1
 
@@ -178,10 +181,10 @@ def get_lammps_build_configuration(lmp_binary):
 
     row = 0
     compile_flags = ""
-    for l in output:
-      if l != "":
-        if "-DLAMMPS" in l:
-          compile_flags += " " + l.strip()
+    for line in output:
+        if line != "":
+            if "-DLAMMPS" in line:
+                compile_flags += " " + line.strip()
   
         row += 1
 
@@ -333,25 +336,25 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False)
     # restore the nprocs value in the configuration
     config['nprocs'] = saved_nprocs
 
-    # process thermo output
+    # process error code from the run
     if returncode != 0:
         print(f"ERROR: Failed with {input_test}. Check the log file for the run output.\n")
         logger.info(f"\n{error}")
         continue
 
+    # process thermo output
     thermo = extract_data_to_yaml("log.lammps")
 
     num_runs = len(thermo)
     if num_runs == 0:
         print(f"ERROR: Failed with {input_test}. Check the log file for the run output.\n")
-        #print(f"{output}")
         logger.info(f"The run terminated with the following output:\n")
         logger.info(f"\n{output}")
         result.status = "error"
         results.append(result)
         continue 
 
-    print(f"Comparing thermo output from log.lammps with the reference log file {thermo_ref_file}")
+    print(f"Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}")
     if num_runs != num_runs_ref:
         print(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})")
         result.status = "error"
@@ -606,6 +609,7 @@ if __name__ == "__main__":
             example_subfolders.append('../../examples/srd')
       
     all_results = []
+    # default setting
     if inplace_input == True:
 
         # save current working dir