Fixed issues with detecting the basename of input (e.g. in.min.box) and the log file
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@ -224,8 +224,10 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
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logger.info(str_t)
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logger.info(str_t)
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print(str_t)
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print(str_t)
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# check if a reference log file exists in the current folder: log.DDMMMYY.basename.[nprocs]
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# check if a reference log file exists in the current folder: log.DDMMMYY.basename.g++.[nprocs]
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basename = input_test.replace('in.','')
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#basename = input_test.replace('in.','')
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# assuming that input file names start with "in."
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basename = input_test[3:]
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logfile_exist = False
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logfile_exist = False
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# if there are multiple log files for different number of procs, pick the maximum number
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# if there are multiple log files for different number of procs, pick the maximum number
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@ -236,10 +238,10 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
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max_np = 1
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max_np = 1
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for file in logfile_list:
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for file in logfile_list:
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# looks for pattern log.{date}.{basename}.g++.{nprocs}
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# looks for pattern log.{date}.{basename}.g++.{nprocs}: log.[date].min.box.g++.* vs log.[date].min.g++.*
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# get the date from the log files
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# get the date from the log files
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date = file.split('.',2)[1]
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date = file.split('.',2)[1]
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pattern = f'log.{date}.{basename}.*'
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pattern = f'log.{date}.{basename}.g++.*'
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if fnmatch.fnmatch(file, pattern):
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if fnmatch.fnmatch(file, pattern):
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p = file.rsplit('.', 1)
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p = file.rsplit('.', 1)
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if p[1].isnumeric():
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if p[1].isnumeric():
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@ -395,7 +397,7 @@ 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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# 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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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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" Check README in the folder, possibly due to using mpirun with partitions or parsing the wrong reference log file.")
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result.status = "error, incomplete runs"
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result.status = "error, incomplete runs"
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results.append(result)
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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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progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\" }}\n")
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