skip in.min.box, ensure that input lists only contain unique entries

tools/regression-tests/config_kokkos.yaml

@@ -28,6 +28,10 @@
       Press:
         abs: 1e-2
         rel: 1e-4
+  skip:
+  [
+     in.min.box,
+  ]
 
   timeout: 180
   nugget: 1.0

tools/regression-tests/get_kokkos_input.py

@@ -28,7 +28,7 @@ def generate_list(in_style, example_toplevel, filter_out, output_list):
 
     for style in style_names:
         # find in the in. script a line with "pair_style [name]"
-        if in_style == "pair":
+        if in_style == "pair" or in_style == "angle" or in_style == "bond" or in_style == "dihedral" or in_style == "improper":
             cmd_str = f"grep -rl '{in_style}_style.*{style}' {example_toplevel}/*/in.* "
         else:
             # find in the in. script a line with "fix ... [name]" (or "compute ... [name]")
@@ -37,7 +37,6 @@ def generate_list(in_style, example_toplevel, filter_out, output_list):
         p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
         input_list = p.stdout.split('\n')
         input_list = ' '.join(input_list).split()
-        #print(f"There are {len(input_list)} input files that contains {in_style} {style}")
         for input in input_list:
             if input != "":
                 skip = False
@@ -48,6 +47,7 @@ def generate_list(in_style, example_toplevel, filter_out, output_list):
                 if skip == True:
                     continue
                 else:
+                    if input not in output_list:
                         output_list.append(input)
 
 
@@ -80,3 +80,4 @@ if __name__ == "__main__":
         for input in input_list:
             if input != "":
                 f.write(f"{input}\n")
+

tools/regression-tests/run_tests.py

@@ -305,8 +305,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             config['nprocs'] = str(max_np)
         else:
             # otherwise use the nprocs value in the configuration file (4 for most examples)
-            logger.info(f"     Using nprocs {config['nprocs']} nprocs for {input_test} as specified in the config file.")
-            logger.info(f"     The maximum number of procs in the log files is {max_np}.")
+            logger.info(f"     Using {config['nprocs']} nprocs for {input_test} as enforced in the config file.")
+            logger.info(f"     WARNING: The maximum number of procs found from the reference log files is {max_np}.")
 
         # store the value of nprocs to name the generated log file
         nprocs = int(config['nprocs'])