python-autojob 0.0.1

tools for automating job creation and management for DFT calculations

autojob is a (semi-)automatic framework for DFT job automation on massively parallel computing resources. With autojob, you can manage complex, automated workflows while still retaining the flexibility to stop, make job-level changes, and resume the workflow. Additionally, autojob provides a codeless workflow design suite and high-fidelity data aggregation utilities.

Installation 🛠️

autojob can be installed via pip:

pip install python-autojob

You can also install the in-development version with ssh:

pip install git+ssh://[e-mail]/ugognw/python-autojob.git@development"

or https

pip install git+https://gitlab.com/ugognw/python-autojob.git

Usage

To use autojob, do

import autojob

Documentation

https://python-autojob.readthedocs.io/