InputParams¶

The InputParams class is meant to represent the input parameters of a BigDFT calculation in a yaml format.

It also comes with two functions:

check() to check that a dictionary is only made of valid BigDFT input parameters.
clean() to clean a dictionary of input parameters so that only non-default values are kept in memory.

class mybigdft.iofiles.inputparams.InputParams(params=None)[source]¶

Bases: collections.abc.MutableMapping

Class allowing to initialize, read, write and interact with the input parameters of a BigDFT calculation.

Input parameters are initialized from a yaml dictionary.

Parameters: data (dict) – yaml dictionary of the input parameters.

>>> InputParams({'dft': {'hgrids': [0.35]*3}})
{'dft': {'hgrids': [0.35, 0.35, 0.35]}}

Default values are cleaned from the input parameters:

>>> InputParams({'dft': {'hgrids': [0.45]*3}})
{}

The input parameters can be empty:

>>> InputParams()
{}

Initializing with unknown parameters raises a KeyError:

>>> InputParams({'dfpt': {'hgrids': [0.35]*3}})
Traceback (most recent call last):
...
KeyError: "Unknown key 'dfpt'"
>>> InputParams({'dft': {'hgrid': [0.35]*3}})
Traceback (most recent call last):
...
KeyError: "Unknown key 'hgrid' in 'dft'"

classmethod from_file(filename)[source]¶

Initialize an InputParams instance from a BigDFT input file.

Parameters: filename (str) – Name of the file to read.
Returns: InputParams instance initialized from the file.
Return type: InputParams

classmethod from_string(string)[source]¶

Initialize an InputParams instance from a string.

Parameters: string (str) – Input parameters dictionary as a string.
Returns: InputParams instance initialized from the string.
Return type: InputParams

>>> InputParams.from_string("{'dft': {'rmult': [6, 8]}}")
{'dft': {'rmult': [6, 8]}}

property params¶

Returns: Input parameters.
Return type: dict

property posinp¶

Returns: Initial positions contained in the input parameters
Return type: Posinp or None

__setitem__(key, value)[source]¶

Set the input parameters after making sure that they are valid.

Parameters

key (str) – Input parameters key.
value (dict) – Value of the given key of input parameters.

Warns

UserWarning – If the proposed update does not modify the input parameters.

write(filename)[source]¶

Write the input parameters on disk.

Parameters: filename (str) – Name of the input file.

mybigdft.iofiles.inputparams.clean(params, keyword=None)[source]¶

Parameters

params (dict) – Trial BigDFT input parameters.
keyword (NoneType or str) – Main key of input parameters key to be checked (used to check CheSS input parameters).

Returns

Input parameters whose values are not their default, after checking that all the keys in params correspond to actual BigDFT parameters.

Return type

dict

mybigdft.iofiles.inputparams.check(params, keyword=None)[source]¶

Check that the keys of params correspond to BigDFT parameters.

Parameters

params (dict) – Trial input parameters.

Raises

KeyError – If a key or a sub-key is not a BigDFT parameter.
ValueError – If a value is invalid (not in the correct range, not in the possible values, the value of the master key does not allow for the key to be defined)