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
Constructor
- 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
- property input_parameters_file
- property potential_filename
New (output) potential file name
- property potential
The new (output) potential - that contains the converged charge density etc.
- property atoms
- _match_task_regex = re.compile(' TASK\\s+ = ([A-Z]+)\\s+\\n')