aolasz/mrccread

Parse data from MRCC output files

mrccread

Parse data from MRCC output files

Usage

Set up the python environment

(Start from the directory of this repository)

$ python -m venv .venv
$ source .venv/bin/activate
(Window$> .venv\Scripts\activate.bat)

$ pip install -r requirements.txt

Run the parser

./mrccread.py mrccfile1.out mrccfile2.out --xlsxfile mrccread.xlsx