cp2kdata.test_input module

cp2kdata.test_input.batch_sub(sub_cmd: str = 'bsub<cp2k', target_dir: str = '.', sub_dir_name_list: Optional[list] = None)

cp2kdata.test_input.copy_file_list(file_list, target_dir)

cp2kdata.test_input.get_CP2K(cp2k_input_file)

cp2kdata.test_input.get_batch_inp(cp2k: CP2K, stc_list: list)

cp2kdata.test_input.remove_section(sec_obj)

remove pycp2k section to prevent it print in cp2k input file

Parameters:

sec_obj ([type]) – Pycp2k section object

cp2kdata.test_input.write_basis_test_inp(cp2k: CP2K, target_dir: str = '.', test_element: str = 'O', short_range: bool = True, other_file_list: list = [])

cp2kdata.test_input.write_batch_inp(cp2k_list: list, target_dir: str = '.', dir_name: str = 'calc', suffix_list: Optional[list] = None, other_file_list: list = [])

cp2kdata.test_input.write_cutoff_test_inp(cp2k: CP2K, target_dir: str = '.', cutoff_range: tuple = (300, 601, 50), other_file_list: list = [], scf_converge: bool = False)

_summary_

_extended_summary_

Parameters:

• cp2k (_type_) – _description_

• target_dir (str, optional) – _description_. Defaults to “.”.

• cutoff_range (tuple, optional) – _description_. Defaults to (300, 601, 50).

• other_file_list (list, optional) – _description_. Defaults to [].

cp2kdata.test_input.write_hubbard_U_test_inp(cp2k: CP2K, target_dir: str = '.', u_range: tuple = (0, 8, 1), test_element: str = 'O', test_orbital: str = 'p', other_file_list: list = [])