Metadata-Version: 2.1
Name: fchic
Version: 0.1.0
Summary: fchic is a minimal parser for Gaussian 16 formatted checkpoint files.
Home-page: https://github.com/clavigne/fchic
Author: Cyrille Lavigne
Author-email: cyrille.lavigne@mail.utoronto.ca
License: MIT
Description: # fchic
        
        fchic is a tiny library for parsing [Gaussian formatted
        checkpoint files](https://gaussian.com/formchk/) into python data structures.
        To use it, simply point it at a file and give it a deck to load, like so:
        
        ```python
        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](https://github.com/pyparsing/pyparsing/)
        grammar. You'll need to do your own data processing from its outputs.
        
        
        ## Usage
        
        fchic consists of four 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
        
        ```bash
        pip install fchic
        ```
        
        ## License
        
        fchic is provided under the MIT license.
        
        
          
        
Keywords: chemistry gaussian16 g16
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Typing :: Typed
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.7
Description-Content-Type: text/markdown
