Fixed an issue with num_ref_runs not specified before use

This commit is contained in:
Trung Nguyen
2024-07-25 13:26:47 -05:00
parent f84b18170f
commit 0c5b9175d6

View File

@ -483,17 +483,6 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
test_id = test_id + 1
continue
logger.info(f" Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}")
if num_runs != num_runs_ref:
logger.info(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, incomplete runs"
results.append(result)
progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n")
progress.close()
num_error = num_error + 1
test_id = test_id + 1
continue
# At this point, the run completed without trivial errors
# check if there is a reference log file for this input
if logfile_exist:
@ -525,6 +514,18 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
test_id = test_id + 1
continue
logger.info(f" Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}")
# check if the number of runs matches with that in the reference log file
if num_runs != num_runs_ref:
logger.info(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, incomplete runs"
results.append(result)
progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n")
progress.close()
num_error = num_error + 1
test_id = test_id + 1
continue
# comparing output vs reference values
width = 20
if verbose == True: