| Name | python-autojob JSON |
| Version |
0.12.0b1
JSON |
| download |
| home_page | None |
| Summary | tools for automating job creation and management for DFT calculations |
| upload_time | 2024-08-22 01:17:56 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.10 |
| license | None |
| keywords |
automation
dft
hpc
matter modeling
|
| VCS |
|
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
========
Overview
========
.. start elevator-pitch
``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.
.. end elevator-pitch
.. image:: docs/source/_static/autojob_light.png
:align: center
.. start quickstart
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``:
.. code-block:: shell
pip install python-autojob
You can also install the in-development version with ssh:
.. code-block:: shell
pip install git+ssh://git@gitlab.com/ugognw/python-autojob.git@development"
or https
.. code-block:: shell
pip install git+https://gitlab.com/ugognw/python-autojob.git
.. end quickstart
Documentation
=============
https://python-autojob.readthedocs.io/
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