pymatgen.analysis.chemenv.utils.chemenv_config module

This module contains the classes for configuration of the chemenv package.

class ChemEnvConfig(package_options=None)

Bases: object

Class used to store the configuration of the chemenv package :

• Materials project access

• ICSD database access

• Default options (strategies, …)

Parameters

package_options –

DEFAULT_PACKAGE_OPTIONS = {'default_max_distance_factor': 1.5, 'default_strategy': {'strategy': 'SimplestChemenvStrategy', 'strategy_options': {'additional_condition': 1, 'angle_cutoff': 0.3, 'continuous_symmetry_measure_cutoff': 10.0, 'distance_cutoff': 1.4}}}

classmethod auto_load(root_dir=None)

Autoload options. :param root_dir:

property has_materials_project_access

Whether MP access is enabled. :return:

package_options_description()

Describe package options.

save(root_dir=None)

Save the options. :param root_dir:

setup()

Setup the class.

setup_package_options()

Setup the package options.