Configuration of settings

The current settings of chemcoord can be seen with cc.settings. If it is necessary to change these settings permamently there is the possibility to write a configuration file of the current settings, that is read automatically while importing the module. The configuration file is in the yaml format and can be changed with any text editor.

The possible settings and their defaults are:

class chemcoord.configuration.Settings(*, defaults=Defaults(atomic_radius_data='atomic_radius_cc', viewer='gv.exe', list_viewer_file='molden'))

Methods

write([path])

Write the settings to a yaml file

Attributes

defaults

Parameters:

defaults (Defaults)

class chemcoord.configuration.Defaults(*, atomic_radius_data='atomic_radius_cc', viewer='gv.exe', list_viewer_file='molden')

Attributes

atomic_radius_data	Which atomic radius data to use.
viewer	Which molecular viewer to use.
list_viewer_file	Which filetype to use when viewing a list of molecules.

Parameters:

• atomic_radius_data (str)

• viewer (str)

• list_viewer_file (Literal['molden', 'xyz'])