Metadata-Version: 2.1
Name: htflow-utils
Version: 1.0.0
Summary: utility functions and classes for SurfFlow and TriboFlow
Home-page: https://github.com/fyalcin/htflow-utils
Author: Michael Wolloch, Firat Yalcin
Author-email: michael.wolloch@univie.ac.at, firat.yalcin@univie.ac.at
License: MIT
Classifier: Programming Language :: Python :: 3
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: OS Independent
Classifier: Topic :: Other/Nonlisted Topic
Classifier: Topic :: Scientific/Engineering
License-File: LICENSE
Requires-Dist: pymatgen
Provides-Extra: workflows
Requires-Dist: ase; extra == "workflows"
Requires-Dist: matgl; extra == "workflows"

# htflow-utils

## Name
htflow-utils

## Description
A collection of classes and functions that are useful for the handling and reshaping of pymatgen slabs. Also contains helper functions for the TriboFlow and SurfFlow packages, especially to create VASP input sets and specific dynamic relax workflows. For the workflow module, atomate and its (large) dependencies have to be installed.

## Installation
We strongly recommend to use a virtual environment for the installation. E.g.: mamba/conda, virtualenv, etc.

Install with pip:

`pip install htflow-utils`

Or, if you want to use the workflows module:

`pip install "htflow-utils[workflows]`

## Authors and acknowledgment
Firat Yalcin & Michael Wolloch

firat.yalcin@univie.ac.at michael.wolloch@univie.ac.at

## License
MIT license
