custodian.cp2k.interpreter module

CP2K adapted interpreter and modder for custodian.

class custodian.cp2k.interpreter.Cp2kModder(filename=’cp2k.inp’, actions=None, strict=True, ci=None)

Bases: Modder

Cp2kModder is a lightweight class for applying modifications to cp2k input files. It also supports modifications that are file operations (e.g. copying).

Initializes a Modder for Cp2kInput sets

• Parameters
  • filename (str) – name of cp2k input file to modify. This file will be overwritten if actions are applied.
  • actions ([Action]) – A sequence of supported actions. See custodian.ansible.actions. Default is None, which means DictActions and FileActions are supported.
  • strict (bool) – Indicating whether to use strict mode. In non-strict mode, unsupported actions are simply ignored without any errors raised. In strict mode, if an unsupported action is supplied, a ValueError is raised. Defaults to True.
  • ci (Cp2kInput) – A Cp2kInput object from the current directory. Initialized automatically if not passed (but passing it will avoid having to reparse the directory).

apply_actions(actions)

Applies a list of actions to the CP2K Input Set and rewrites modified files. :param actions [dict]: A list of actions of the form {‘file’: filename,

‘action’: moddermodification} or {‘dict’: cp2k_key, ‘action’: moddermodification}