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scripyt-MWFN

Script to scrap CP properties of multiwfn output

Install via setuptools

$ git clone https://github.com/jeffrichardchemistry/scripyt-MWFN
$ cd scripyt-MWFN
$ python3 setup.py install

Install via pip

$ pip install scripyt_MWFN

Run script

Parameters:

  • -p: Path to Multiwfn output file
  • -cp: CPs desired to extract the information
$ scripyt-MWFN -p path/to/Multiwfn_output_file -cp 1 2 3 4 5 6

Saving terminal output into a file:

$ scripyt-MWFN -p path/to/Multiwfn_output_file -cp 1 2 3 4 5 6 > log.txt