diff --git a/tools/regression-tests/config_kokkos.yaml b/tools/regression-tests/config_kokkos.yaml index 76a142d7d8..e66dda9fc2 100644 --- a/tools/regression-tests/config_kokkos.yaml +++ b/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 diff --git a/tools/regression-tests/get_kokkos_input.py b/tools/regression-tests/get_kokkos_input.py index 6f6781abb9..c03a813456 100644 --- a/tools/regression-tests/get_kokkos_input.py +++ b/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 @@ -47,8 +46,9 @@ def generate_list(in_style, example_toplevel, filter_out, output_list): break if skip == True: continue - else: - output_list.append(input) + else: + if input not in output_list: + output_list.append(input) if __name__ == "__main__": @@ -80,3 +80,4 @@ if __name__ == "__main__": for input in input_list: if input != "": f.write(f"{input}\n") + diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 15fe0c01ca..9d9499efc9 100755 --- a/tools/regression-tests/run_tests.py +++ b/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'])