s18h024 revised this on 26 Jul 2021

Open babel 計算式　プログラム

import subprocess import os # try: # cmd=["mkdir","inserted"] # subprocess.run(cmd) # except: # print("file has registed.") path_="./babel/" files =os.listdir("./babel") files_file = [f for f in files if os.path.isfile(os.path.join("./babel", f))] print("-------list of element--------") print(files_file) for i in files_file: filename = path_ + i print(filename) try: with open(filename) as e: ary = e.readlines() try: ary.pop(1) except: None print(ary) with open(filename,"w") as d : d.writelines(ary) try: with open(filename) as f: line = f.readlines() line.insert(1,'#P B3LYP/6-31G** OPT FREQ IOP(3/24=10,6/7=3)\n') with open(filename,"w") as g: g.writelines(line) print("edited") except: print("Error.check source file.") except FileNotFoundError: print("Failed") # errorname = "./error log" # with open(errorname) as er: # errortext = filename + "is fail has the empty.\ncheck the source file." # er.write(errortext)