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Python脚本BUG引发学界震动，影响有多大？
代码网址： https://media.nature.com/original/nature-assets/nprot/journal/v9/n3/extref/nprot.2014.042-S2.zip 论文阅读： https://www.nature.com/articles/nprot.2014.042
def read_gaussian_outputfiles(): list_of_files = [] for file in glob.glob('*.out'): list_of_files.append(file) return list_of_filesdef main(): lofc = read_gaussian_outputfiles() lofc_freq = read_gaussian_freq_outfiles(lofc) lofc_nmr = read_gaussian_nmr_outfiles(lofc) locs = prepare_list_of_chemical_shifts(lofc_nmr) lofe = get_list_of_free_energies(lofc_freq) lofe = boltzmann_analysis(lofe) lofe = report_chemical_shifts(lofc_nmr, lofe) summed_proton_shifts = final_proton_chemical_shifts(lofe) summed_carbon_shifts = final_carbon_chemical_shifts(lofe) lofe = count_imaginary_freq(lofc_freq, lofe) write_final_shift_csv(summed_proton_shifts,summed_carbon_shifts) write_master_csv(lofe)def glob(pathname, *, recursive=False): """Return a list of paths matching a pathname pattern. The pattern may contain simple shell-style wildcards a la fnmatch. However, unlike fnmatch, filenames starting with a dot are special cases that are not matched by '*' and '?' patterns. If recursive is true, the pattern '**' will match any files and zero or more directories and subdirectories. """def _iterdir(dirname, dironly): if not dirname: if isinstance(dirname, bytes): dirname = bytes(os.curdir, 'ASCII') else: dirname = os.curdir try: with os.scandir(dirname) as it: for entry in it: try: if not dironly or entry.is_dir(): yield entry.name except OSError: pass except OSError: return版权声明：本文为CSDN博主「beyondma」的原创文章，转载请附上原文出处链接及本声明。 原文链接： https://blog.csdn.net/BEYONDMA/article/details/102555199
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