input_parser

input_parser.extract_keywork(data, beg=0)

Extract keywords from the input file starting in beg position

Example:

molecule {...} molecule is a keyword
basis = ... basis is a keyword
Parameters

  • data (str) – the input as string

  • beg (int) – the starting position

input_parser.fix_casting(item)

Converts a string in its corresponding data type.

Example:

>>> from napmo.system.input_parser import fix_casting
>>> fix_casting('2')
2
>>> fix_casting('2.0')
2.0
>>> fix_casting('True')
True
>>> fix_casting('Test')
'Test'
class input_parser.InputParser(data)

Input parser class

load_basis(data, group=True, options=None)

Loads the basis keyword

Parameters

  • data (str) – Relevant data from input corresponding to the keyword basis

  • group (bool) – Whether the data is a group ie. {...} or just a variable basis = ...

load_code(data, group=True, options=None)

Loads the code keyword

Parameters

data (str) – Relevant data from input corresponding to the keyword code

load_functional(data, group=True, options=None)

Loads the functionals information for DFT calculations

Parameters

  • data (str) – Relevant data from input corresponding to the keyword functional

  • group (bool) – Whether the data is a group ie. {...} or just a variable functional = ...

load_molecule(data, group=True, options=None)

Load Molecule information from the input file (Only Cartesian coordinates for now)

Parameters

  • data (str) – Relevant data from input corresponding to the keyword molecule

  • group (bool) – Whether the data is a group ie. {...} or just a variable

  • options (str) – Additional options for the group [...] besides molecule

load_scf(data, group=True, options=None)

Loads the scf keyword

Parameters

  • data (str) – Relevant data from input corresponding to the keyword scf

  • group (bool) – Whether the data is a group ie. {...} or just a variable scf = ...