descmap.job

Functionality related to job submissions

descmap.job.get_descriptors_shape(n_col, sampling)

Calculate the shape of the descriptor space

Parameters:

• n_col (list of int) – Each row corresponds to number of runs for each dimension.

• sampling (str) – Type of sampling. Accepted values are ‘linear’ and ‘lhs’

Returns:

descriptors_shape – Number of points in each dimension

Return type:

tuple

descmap.job.get_tot_job_num(n_col, sampling)

Calculates the total number of jobs

Parameters:

• n_col (list of int) – Each row corresponds to number of runs for each dimension.

• sampling (str) – Type of sampling. Accepted values are ‘linear’ and ‘lhs’

Returns:

n_jobs – Total number of jobs

Return type:

int

Raises:

ValueError: – Raised if sampling is not supported.

descmap.job.submit_job(cmd, test_run=False, verbose=True)

Submits the job using subprocess.Popen

Parameters:

cmd (list of str) – Command to run. Normally begins with ‘sbatch’ and ends with the path to the ‘qs’ script

Returns:

id – ID of submitted job

Return type:

str