cfour-parser 0.0.1

Parser of the CFOUR output.

CFOUR parser

Parser of the output of the CFOUR program.

Install

pip

python -m pip install cfour_parser

locally

Go to your local code directory and download it there, e.g.,

cd ~/chemistry/tools/
git clone [e-mail]:the-pawel-wojcik/cfour_parser.git 

After that make sure your directory is visible to python. Add at the end of your .bashrc

export PYTHONPATH=~/chemistry/tools/cfour_parser/src:$PYTHONPATH

Use

The examples directory contains a sample CFOUR ouput file(s).

For a quick overview of the output use the -v flags

python -m cfour_parser example/pyrazine.c4 -v

or if you have installed with pip

cfour_parser example/pyrazine.c4 -v
cfour_parser example/pyrazine.c4 -vv

Ultimately, this parser was build to produce a json file

cfour_parser example/pyrazine.c4 -j > pyrazine.json

If you have jq installed you can filter the output to preview it manually

cfour_parser example/pyrazine.c4 -j | jq > pyrazine.json