pyiron_base.jobs.flex.factory module

pyiron_base.jobs.flex.factory.create_job_factory(executable_str, write_input_funct=None, collect_output_funct=None, default_input_dict=None)

Create a new job class based on pre-defined write_input() and collect_output() function plus a dictionary of default inputs and an executable string.

Parameters:

• executable_str (str) – Call to an external executable

• write_input_funct (callable) – The write input function write_input(input_dict, working_directory)

• collect_output_funct (callable) – The collect output function collect_output(working_directory)

• default_input_dict (dict/None) – Default input for the newly created job class

Example:

>>> def write_input(input_dict, working_directory="."):
>>>     with open(os.path.join(working_directory, "input_file"), "w") as f:
>>>         f.write(str(input_dict["energy"]))
>>>
>>>
>>> def collect_output(working_directory="."):
>>>     with open(os.path.join(working_directory, "output_file"), "r") as f:
>>>         return {"energy": float(f.readline())}
>>>
>>>
>>> from pyiron_base import Project, create_job_factory
>>> pr = Project("test")
>>> create_catjob = create_job_factory(
>>>     write_input_funct=write_input,
>>>     collect_output_funct=collect_output,
>>>     default_input_dict={"energy": 1.0},
>>>     executable_str="cat input_file > output_file",
>>> )
>>> job = create_catjob(project=pr, job_name="job_test")
>>> job.input["energy"] = 2.0
>>> job.run()
>>> job.output