script_maker2000.crest

class script_maker2000.crest.CrestModule(main_config: dict, config_key: str)

Bases: object

use config to setup a crest run. generate crest config as well as necessary slurm scripts.

classmethod check_result_integrity() → bool

provide some method to verify if a single calculation was succesful. This should be handled indepentendly from the existence of this class object.

create_slurm_script() → str | Path

Create the slurm script that is used to submit this calculation run to the server. This should use the slurm class provided in this module.

run_job() → None

Interface to send the job to the server.

Raises:

NotImplementedError: _description_