utility functions and classes for SurfFlow and TriboFlow
Project description
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
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