atomate2.turbomole.custodian.jobs module

Module containing the custodian jobs for the atomate2-turbomole package.

class atomate2.turbomole.custodian.jobs.TMJob(executable, output_file=None, stderr_file=None, options=None)

Bases: Job

A job to run one of the TM executables.

Construct the custodian Job.

Parameters:

• executable – Turbomole executable.

• output_file – Filename to use for the stdout.

• stderr_file – Filename to use for the stderr.

• options – Options for jobex (e.g. “-rijk”, [“-level”, “cc2”], “-time”, …).

classmethod dscf(**kwargs)

Create custodian TMJob for dscf.

classmethod jobex(jobex_time=True, **kwargs)

Create custodian TMJob for jobex.

postprocess(directory='./')

Postprocess the custodian job. Nothing at this stage.

classmethod ricc2(**kwargs)

Create custodian TMJob for ricc2.

classmethod ridft(**kwargs)

Create custodian TMJob for ridft.

classmethod riper(**kwargs)

Create custodian TMJob for riper.

run(directory='./')

Run the selected executable.

Return type:

a Popen process

setup(directory='./')

Set up the custodian job. Nothing at this stage.

classmethod statpt(**kwargs)

Create custodian TMJob for statpt.