azech-hqs / ccparser

CCParser

A general parsing framework for outputs of Quantum Chemistry codes.

Dependencies

CCParser requires

• Python 3.x
• Python modules re, inspect, os and importlib
• optional, but recommended: pandas

Installation

Until the parser is converted to a proper Python package, install the module by downloading the CCParser folder (not its contents) into a directory in your $PYTHONPATH.

If $PYTHONPATH is not set on your machine, create a folder intended for custom Python packages and add it to the $PYTHONPATH in your .bashrc (or .zshrc or other).

cd ~; mkdir .my_python_packages
echo 'PYTHONPATH=$PYTHONPATH:$HOME/.my_python_packages' >> .bashrc

Usage

Create a CCParser object specifying the output and software:

import CCParser as ccp

# short form
qc1 = ccp.Parser("calculation.out")

# full list of options
qc2 = ccp.Parser("calculation.out", software="Q-Chem", to_console=True, to_file=False, log_file="CCParser.log", to_json=False, json_file="CCParser.json")

Access the parsed quantities from the .results member variable. Since it's generally possible to parse the same quantity several times (e.g. geometry optimization), each result is stored in a list-like container. Access the individual quantity either by index or use the get_first()/get_last() function, e.g.

res = qc1.results
print(res.scf_energy[2])
print(res.scf_energy.get_last())