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:strt 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):