atomate2.turbomole.utils module

Module containing utilities for the atomate2-turbomole package.

class atomate2.turbomole.utils.JobexTimings(steps_timings)

Bases: MSONable

Object containing timing information about a jobex run.

Note: this will be moved and adapted in turbomoleio.

Construct JobexTimings.

Parameters:

steps_timings (list) – List of the timings for each step.

classmethod from_file(filepath='time.stat')

Create JobexTimings from file.

Parameters:

filepath – Path to the “time.stat” file containing timing information.

Return type:

JobexTimings instance with the timing information of the jobex calculation.

total_time(time='real', step=None)

Get the total time.

Parameters:

• time – Which type of time to use.

• step – Which type of step to use.

Returns:

float

Return type:

Time used in seconds.

atomate2.turbomole.utils.datetime_str() → str

Get a string representation of the current time.

Returns:

The current time.

Return type:

str

atomate2.turbomole.utils.get_define_parameters(define_template=None, define_parameters=None)

Get the define parameters based on a template and additional define parameters.

Parameters:

• define_template – Name of template to use as basis for define parameters.

• define_parameters – Parameters for turbomoleio’s DefineRunner.