Improved error messages in the log files
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@ -256,7 +256,10 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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error_line = p.stdout.split('\n')[0]
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logger.info(f" The run terminated with {input_test} gives the following output:")
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logger.info(f" {error_line}")
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if len(error_line) > 0:
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logger.info(f" {error_line}")
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else:
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logger.info(f" {output}")
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if "Unrecognized" in output:
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result.status = "error, unrecognized command, package not installed"
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elif "Unknown" in output:
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@ -310,7 +313,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
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# check if the number of runs matches with that in the reference log file
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if num_runs != num_runs_ref:
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logger.info(f" ERROR: Number of runs in log.lammps ({num_runs}) is different from that in the reference log ({num_runs_ref})."
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logger.info(f" ERROR: Number of runs in log.lammps ({num_runs}) is different from that in the reference log ({num_runs_ref})."
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"Check README in the folder, possibly due to the mpirun command.")
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result.status = "error, incomplete runs"
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results.append(result)
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@ -324,8 +327,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
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num_fields = len(thermo[0]['keywords'])
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num_fields_ref = len(thermo_ref[0]['keywords'])
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if num_fields != num_fields_ref:
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logger.info(f" ERROR: Number of thermo colums in log.lammps ({num_fields}) is different from that in the reference log ({num_fields_ref}) in run {irun}. "
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"Check README in the folder, possibly due to the mpirun command.")
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logger.info(f" ERROR: Number of thermo colums in log.lammps ({num_fields}) is different from that in the reference log ({num_fields_ref}) in run {irun}.")
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logger.info(f" Check README in the folder for the proper mpirun command")
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result.status = "error, mismatched columns in the log files"
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results.append(result)
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progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n")
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@ -359,9 +362,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
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num_fields = len(thermo[irun]['keywords'])
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num_fields_ref = len(thermo_ref[irun]['keywords'])
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if num_fields != num_fields_ref:
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logger.info(f" ERROR: Number of thermo columns in log.lammps ({num_fields}) is "
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"different from that in the reference log ({num_fields_ref}) in run {irun}. "
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"Check README in the example folder, possibly due to the mpirun command.")
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logger.info(f" ERROR: Number of thermo columns in log.lammps ({num_fields}) is different from that in the reference log ({num_fields_ref}) in run {irun}.")
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logger.info(f" Check README in the folder for the proper mpirun command")
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mismatched_columns = True
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continue
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