Description:

pythonautojob 0.12.0b1

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://git@gitlab.com/ugognw/python-autojob.git@development"
or https
pip install git+https://gitlab.com/ugognw/python-autojob.git


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

License

For personal and professional use. You cannot resell or redistribute these repositories in their original state.

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