Added more detailed output
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@ -283,9 +283,10 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
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config['nprocs'] = saved_nprocs
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config['nprocs'] = saved_nprocs
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if "Step" not in output or "Loop" not in output:
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if "Step" not in output or "Loop" not in output:
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logger.info(f" ERROR: no Step nor Loop in the output failed. Check the {log_file} for the run output.\n")
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logger.info(f" ERROR: no Step nor Loop in the output.\n")
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logger.info(f"\n{input_test}:")
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logger.info(f"\n{input_test}:")
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logger.info(f"\n{error}")
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logger.info(f"\n Output:\n{output}")
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logger.info(f"\n Error:\n{error}")
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progress.write(f"{input}: {{ folder: {input_folder}, status: \"error, no Step nor Loop in the output.\" }}\n")
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progress.write(f"{input}: {{ folder: {input_folder}, status: \"error, no Step nor Loop in the output.\" }}\n")
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progress.close()
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progress.close()
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num_error = num_error + 1
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num_error = num_error + 1
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@ -306,6 +307,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
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else:
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else:
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result.status = f"error, see output."
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result.status = f"error, see output."
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logger.info(f" Output:")
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logger.info(f" {output}")
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logger.info(f" {output}")
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logger.info(f" Failed with {input_test}.\n")
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logger.info(f" Failed with {input_test}.\n")
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num_error = num_error + 1
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num_error = num_error + 1
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@ -319,9 +321,10 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
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# check if a log.lammps file exists in the current folder
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# check if a log.lammps file exists in the current folder
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if os.path.isfile("log.lammps") == False:
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if os.path.isfile("log.lammps") == False:
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logger.info(f" ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the {log_file} for the run output.\n")
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logger.info(f" ERROR: No log.lammps generated with {input_test} with return code {returncode}.\n")
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logger.info(f"\n{input_test}:")
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logger.info(f" Output:")
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logger.info(f"\n{error}")
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logger.info(f" {output}")
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logger.info(f" Error:\n{error}")
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progress.write(f"{input}: {{ folder: {input_folder}, status: \"error, no log.lammps\" }}\n")
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progress.write(f"{input}: {{ folder: {input_folder}, status: \"error, no log.lammps\" }}\n")
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progress.close()
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progress.close()
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num_error = num_error + 1
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num_error = num_error + 1
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@ -446,7 +449,8 @@ 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 = len(thermo[irun]['keywords'])
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num_fields_ref = len(thermo_ref[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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if num_fields != num_fields_ref:
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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" ERROR: Number of thermo columns in log.lammps ({num_fields})")
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logger.info(f" is different from that in the reference log ({num_fields_ref}) in run {irun}.")
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mismatched_columns = True
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mismatched_columns = True
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continue
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continue
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