Cp2kInputSet

class atomate2.cp2k.sets.base.Cp2kInputSet(cp2k_input, optional_files=None)

Bases: InputSet

A class to represent a set of CP2K inputs.

Parameters:

• cp2k_input (Cp2kInput)

• optional_files (dict | None)

write_input(directory, make_dir=True, overwrite=True)

Write Cp2k input file to a directory.

Parameters:

• directory (str | Path) – Directory to write input files to.

• make_dir (bool) – Whether to create the directory if it does not already exist.

• overwrite (bool) – Whether to overwrite an input file if it already exists.

Return type:

None

static from_directory(directory, optional_files=None)

Load a set of CP2K inputs from a directory.

Parameters:

• directory (str | Path) – Directory to read CP2K inputs from.

• optional_files (dict | None) – Optional files to read in as well as a dict of {filename: Object class}. Object class must have a static/class method from_file.

Return type:

Cp2kInputSet

property is_valid: bool

Whether the input set is valid.