python-autojob 0.12.0b1

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.

Requirements

autojob requires the following dependencies:

• Python 3.11+

• ase

• numpy

• scipy

• ccu

• emmet

• monty

• shortuuid

• pymatgen

• click

• Jinja2

• pydantic

• pydantic-settings

• cclib

Installation 🛠️

(WIP)

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

Documentation

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