A lightweight parser for computational quantum chemistry
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()
- Python standard library
- POSIX compliant
sedprogram
add to e.g. your .bashrc, export PYTHONPATH=PATH_TO_SEDRE:$PYTHONPATH
in sedre/tests: $ pytest
Should see 1 fail 7 pass as of Feb 17 2020