Execution¶

Although autojob does not directly handle task execution, it does facilitate execution by the user. The files written by autojob contain the specifications required to run execute the task. Note, however, that the user is still responsible for setup of the environment to run the task. This function is often achieved using the task script written by TaskBase.write_inputs(). The Task class writes:

a JSON file containing all task inputs to the file named according to SETTINGS.INPUTS_FILE
a JSON file containing all task metadata to the file named according to SETTINGS.TASK_METADATA_FILE
the task script, a templated file (whose template is specified by Task.task_inputs.task_script_template) written to SETTINGS.TASK_SCRIPT

A recommended pattern is to use the task script to setup the environment for the task and then call a separate script to execute the task. A simple implementation is shown below:

#!/usr/bin/env bash

python -m venv .venv
source .venv/bin/activate
pip install ase autojob
python run.py
rm -rf .venv

If the task script is to be used with a scheduler, then the task script should also specify scheduler resources.

#!/usr/bin/env bash
#SBATCH --time=1:00:00
#SBATCH --ntasks-per-node=4
#SBATCH --mem-per-cpu=100MB

python -m venv .venv
source .venv/bin/activate
pip install ase autojob
python run.py
rm -rf .venv