Revisions · 3874b224ef588847a6e756ce1f47c680

s18h024 revised this on 22 Oct 2021

57b7b09

to gau.py
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)

to gau.py

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)