Avoided rewriting progress with completed runs, improved parsing log.lammps to yaml
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@ -182,7 +182,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
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msg = " + " + input + f" ({test_id+1}/{num_tests}): marked as completed in the progress file {progress_file}"
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msg = " + " + input + f" ({test_id+1}/{num_tests}): marked as completed in the progress file {progress_file}"
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logger.info(msg)
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logger.info(msg)
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print(msg)
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print(msg)
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progress.write(msg)
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# No need to write to progress again that the run is completed
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progress.close()
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progress.close()
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num_skipped = num_skipped + 1
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num_skipped = num_skipped + 1
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test_id = test_id + 1
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test_id = test_id + 1
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@ -541,7 +541,7 @@ def extract_data_to_yaml(inputFileName):
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docs = ""
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docs = ""
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num_thermo_cols = 0
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num_thermo_cols = 0
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for line in lines:
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for line in lines:
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if "Step" in line:
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if "Step" in line and line[0] != '#':
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line.strip()
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line.strip()
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keywords = line.split()
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keywords = line.split()
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num_thermo_cols = len(keywords)
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num_thermo_cols = len(keywords)
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