TaskResult

class ase2sprkkr.outputs.task_result.TaskResult(input_parameters, calculator, directory, output_file=None, input_file=None)[source]

A base class for a result of a runned task (kkrscf executable)

Class hierarchy

Inheritance diagram of ase2sprkkr.outputs.task_result.TaskResult

Constructor

__init__(input_parameters, calculator, directory, output_file=None, input_file=None)[source]

property directory[source]

path_to(file)[source]

return full path to a given file

..doctest:: >>> t = TaskResult(None, None, “/example”) >>> t.files[“input”] = “input.txt” >>> t.path_to(“input”) ‘/example/input.txt’

property task_name

property input_parameters[source]

property input_parameters_file[source]

property potential_filename[source]: New (output) potential file name

property potential[source]: The new (output) potential - that contains the converged charge density etc.

new_task(task)[source]

complete(error, return_code)[source]

property atoms

_match_task_regex = re.compile(' TASK\\s+ = ([A-Z]+)\\s+\\n')

classmethod from_file(file)[source]