BigDFT.Inputfiles module

Handling of the input options

This module contains the useful quantities to deal with the preparation and the usage of inputfiles for BigDFT code. The main object is the Inputfile class, which inherits from a python dictionary. Such inheritance is made possible by the internal representation of the BigDFT inputfile, which employs the YAML syntax. This means that there is a one-to-one correspondence between a python dictionary and a BigDFT inputfile.

class Inputfile(*args, **kwargs)[source]

Bases: dict

The BigDFT inputfile.

Principal object needed to run a BigDFT calculation. Might be initialized either from a dictionary, a Logfile instance or a (yaml-compliant) filename path

Note

Each of the actions of the module InputActions, which is defined on a generic dictionary, also corresponds to a method of of the Inputfile class, and it is applied to the class instance. Therefore also the first argument of the corresponding action is implicitly the class instance. For the remove() method, the action has to be invoked should come from the InputActions module.

Example

>>> import InputActions as A, Inputfiles as I
>>> inp=I.Inputfile()
>>> inp.set_hgrids(0.3) # equivalent to A.set_hgrids(inp,0.3)
>>> inp
{'dft': {'hgrids': 0.3}}
>>> inp.optimize_geometry() # equivalent to A.optimize_geometry(inp)
>>> inp
{'dft': {'hgrids': 0.3},'geopt': {'method': 'FIRE',
                                  'ncount_cluster_x': 50} }
>>> # equivalent to A.remove(inp,A.optimize_geometry)
>>> inp.remove(A.optimize_geometry)
>>> inp
{'dft': {'hgrids': 0.3}}

Todo

Consider the possiblity of initializing an Inputfile instance from a yaml file. And also from a Logfile class