CFOUR parser

Parser of the output of the CFOUR program.

Install

Here are the two most straightforward ways of adding and removing cfour_parser to or from your system.

A. Using pip

Recommendation: Use this method from inside a virtual environment.

python -m pip install cfour_parser

uninstall

python -m pip uninstall cfour_parser

B. Manually

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

cd ~/chemistry/tools/
git clone git@github.com:the-pawel-wojcik/cfour_parser.git 

2. After the download make sure that your directory is visible to python, e.g., add at the end of your .bashrc

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

uninstall

1. Delete the package files

rm -fr ~/chemistry/tools/cfour_parser

2. Remove the extra lines from your .bashrc.

Use

The examples directory contains a sample CFOUR's output 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 it 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