file_lib

generate_file_name(fname)

Generate a new file name according to the input.

Parameters:

fname (str) – file name.

Returns:

fname. A new file name by appending _new

Return type:

str

file_exit()

Stop high-throughput prediction if StopPython file is detected.

Raises:

FileExit – Exit because StopPython file is found.

modify_INCAR(key='NSW', value='300', s='')

Modify the INCAR file.

Example:

from agat.lib import modify_INCAR
modify_INCAR('NSW', '200')
Parameters:

  • key (str, optional) – The INCAR tag, defaults to ‘NSW’. The INCAR tag must be found in agat.lib.incar_tag.INCAR_TAG.

  • value (str, optional) – Value of the INCAR tag, defaults to ‘300’

  • s (str, optional) – Comment string, defaults to ‘’

Returns:

Modified INCAR file