report the number of abs and rel diff checks failed
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@ -639,35 +639,39 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
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msg = f" mismatched log files after the first run. Check both log files for more details."
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print(msg)
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logger.info(msg)
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result.status = "thermo checks failed"
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result.status = "thermo checks failed due to mismatched log files after the first run"
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result.status = ""
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if num_abs_failed > 0:
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msg = f" {num_abs_failed} abs diff thermo checks failed."
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msg = f" {num_abs_failed} abs diff checks failed."
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print(msg)
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logger.info(msg)
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result.status = f"{num_abs_failed} abs thermo checks failed"
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#result.status = f"abs_diff_failed: {num_abs_failed}, "
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if verbose == True:
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for out in failed_abs_output:
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print(f" - {out}")
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if num_rel_failed > 0:
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msg = f" {num_rel_failed} rel diff thermo checks failed."
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msg = f" {num_rel_failed} rel diff checks failed."
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print(msg)
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logger.info(msg)
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result.status = f"{num_rel_failed} rel thermo checks failed"
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#result.status += f"rel_diff_failed: {num_rel_failed}"
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if verbose == True:
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for out in failed_rel_output:
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print(f" - {out}")
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if num_abs_failed == 0 and num_rel_failed == 0:
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msg = f" all {num_checks} thermo checks passed."
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msg = f" all {num_checks} checks passed."
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print(msg)
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logger.info(msg)
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result.status = "thermo checks passed"
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#result.status = f"all {num_checks} checks passed."
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num_passed = num_passed + 1
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result.status = f"abs_diff_failed: {num_abs_failed}, rel_diff_failed: {num_rel_failed}"
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results.append(result)
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# check if memleak detects from valgrind run (need to replace "mpirun" -> valgrind --leak-check=yes mpirun")
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msg = "completed, " + result.status
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msg = "completed"
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if use_valgrind == True:
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if "All heap blocks were freed" in error:
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msg += ", no memory leak"
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@ -675,12 +679,12 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
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msg += ", memory leaks detected"
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num_memleak = num_memleak + 1
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progress.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n")
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progress.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", failed_checks: {{ \"{result.status}\" }}, walltime: {walltime}, walltime_norm: {walltime_norm} }}\n")
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progress.close()
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# write to failure if there is any numerical failed check
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if num_abs_failed > 0 or num_rel_failed > 0:
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failure.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n")
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failure.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", failed_checks: {{ \"{result.status}\" }}, walltime: {walltime}, walltime_norm: {walltime_norm} }}\n")
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# count the number of completed runs
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num_completed = num_completed + 1
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