GaussianFChkReader

Implements a stream based reader for a Gaussian .fchk file. Pretty generall I think. Should be robust-ish. One place to change things up is convenient parsers for specific commonly pulled parts of the fchk

GaussianFChkReaderException: GaussianFChkReaderException
registered_components: dict
common_names: dict
to_common_name: dict
fchk_re_pattern: str
fchk_re: Pattern

 

__init__(self, file, **kwargs): 

 

read_header(self): 

Reads the header and skips the stream to where we want to be

  • :returns: str

    t h e

h e a d e r

 

get_next_block_params(self): 

Pulls the tag of the next block, the type, the number of bytes it’ll be, and if it’s a single-line block it’ll also spit back the block itself

  • :returns: dict

 

get_block(self, name=None, dtype=None, byte_count=None, value=None): 

Pulls the next block by first pulling the block tag

  • :returns: _

 

skip_block(self, name=None, dtype=None, byte_count=None, value=None): 

Skips the next block

  • :returns: _

 

@property
num_atoms(self): 

 

parse(self, keys=None, default='raise'): 

 

@classmethod
read_props(cls, file, keys): 

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