sedre

A lightweight parser for computational quantum chemistry

About

The name says it all, uses sed to slice up output into sections and Python's re module to grab information. The parser is fully recursive, so it can handle sections, subsections, subsubsections, etc. Uses a giant "data" dictionary to store information, so use .keys() to navigate around. Final values will be in an entry marked vals.

import sedre
myp = sedre.Parser(program="psi4")
myp.data['energy'].keys()

Install

Dependencies

• Python standard library
• POSIX compliant sed program

Add to pythonpath

add to e.g. your .bashrc, export PYTHONPATH=PATH_TO_SEDRE:$PYTHONPATH

Run tests

in sedre/tests: $ pytest

Should see 1 fail 7 pass as of Feb 17 2020