Fixed issues with empty output, thus no Step nor Loop
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@ -279,20 +279,15 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
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# restore the nprocs value in the configuration
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# restore the nprocs value in the configuration
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config['nprocs'] = saved_nprocs
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config['nprocs'] = saved_nprocs
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# check if a log.lammps file exists in the current folder
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if "Step" not in output or "Loop" not in output:
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if os.path.isfile("log.lammps") == False:
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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 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"\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{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 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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test_id = test_id + 1
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test_id = test_id + 1
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continue
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continue
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else:
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# save a copy of the log file
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cmd_str = f"cp log.lammps log.{basename}.{nprocs}"
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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# check if the output contains ERROR
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# check if the output contains ERROR
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if "ERROR" in output:
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if "ERROR" in output:
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@ -319,6 +314,21 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
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test_id = test_id + 1
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test_id = test_id + 1
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continue
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continue
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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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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"\n{input_test}:")
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logger.info(f"\n{error}")
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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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num_error = num_error + 1
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test_id = test_id + 1
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continue
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else:
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# save a copy of the log file
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cmd_str = f"cp log.lammps log.{basename}.{nprocs}"
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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# process thermo output in log.lammps from the run
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# process thermo output in log.lammps from the run
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thermo = extract_data_to_yaml("log.lammps")
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thermo = extract_data_to_yaml("log.lammps")
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num_runs = len(thermo)
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num_runs = len(thermo)
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