CMD + K

upf_to_json

Community

Unified Pseudopotential Format to JSON converter for Python

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::upf_to_json

Usage Tracking

0.9.5
0.9.2
2 / 8 versions selected
Downloads (Last 6 months): 0

Description

UPF is a file format to describe atomic pseudo-potentials used by (DFT) density functional theory codes. This package provides scripts for converting UPF v1 and UPF v2 (Unified Pseudopotential Format) to json format as required by the SIRIUS DFT library SIRIUS https://github.com/electronic-structure/SIRIUS.

About

Summary

Unified Pseudopotential Format to JSON converter for Python

Last Updated

Aug 6, 2024 at 06:32

License

BSD-3-Clause

Total Downloads

20.1K

Supported Platforms

noarch