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Description:

fchic 0.1.1

fchic
fchic is a tiny library for parsing Gaussian formatted
checkpoint files into python data structures.
To use it, simply point it at a file and give it a deck to load, like so:
import fchic

with open("data.fchk", "r") as f:
out = fchic.deck_load(f, "Cartesian Gradient")

out is now a list of 3 x N floating point numbers parsed from the
Cartesian Gradient section of data.fchk.
Note: fchic does no data validation (beyond shape and type), no physical
unit conversions and no integration into fancy data structures. It is entirely
a single page, simple pyparsing
grammar. You'll need to do your own data processing from its outputs.
Usage
fchic consists of two functions:

fchic.load(fp) transform a formatted checkpoint file in from a file-like
object fp into a python dictionary of decks.
fchic.deck_load(fp, name) loads the specific deck name from file-like
object fp.

Versions of those functions that acts on strings (fchic.loads() and
fchic.deck_loads) are also provided.
Decks are returned thinly parsed from the formatted checkpoint files:

Integer values (type I) are parsed into lists of python int.
Real values (type R) are parsed into lists of python float.
Char values (type C) are parsed into a unary list containing a string.

Python is not exactly fast, and neither is pyparsing, so you'll generally want
to use fchic.deck_load() which does not have to parse the whole file, and is
therefore way way 🐇 faster 🐇.
Installation
pip install fchic

License
fchic is provided under the MIT license.