PropertySettings

It is best practice to attach a PropertySettings object to a Property instance in order to better document the conditions under which the property was computed. This would often include information such as the DFT software package, a description of the calculation, and an example file for running the calculation.

class colabfit.tools.property_settings.PropertySettings(method='', description='', fields=None, files=None, labels=None)

This class is used to store information useful for reproducing a Property.

method

A short string describing the method used for computing the properties (e.g., ‘VASP’, ‘QuantumEspresso’, ‘experiment’, …)

Type

str

description

A human-readable description of the settings.

Type

str

fields

A dictionary of additional information. key = name of the field;

value = {
    'source-value': <key_for_extracting_from_configuration>,
    'source-units': <string_specifying_units> or None
    }

For more details onw how to build this dictionary, refer to the “property map” description in the documentation, which follows a similar structure. These fields will be used to extract data from a Configuration object when inserting into the database.

Type

dict

files

A list of 2-tuples, where the first value of each tuple is the name of a file, and the second value is the contents of the file.

Type

list

labels

A list of strings; generated by parsing files, description, and method.

Type

list

__eq__(other)

Equality check compares hashes

__hash__()

Hashes method, description, field contents, and file contents. Does NOT use the description or the labels for hashing.

__init__(method='', description='', fields=None, files=None, labels=None)

__repr__()

Return repr(self).

__str__()

Return str(self).

__weakref__

list of weak references to the object (if defined)