HTESP (High-throughput electronic structure package): a Package for the high-throughput ab initio calculations
arxiv(2024)
Abstract
We introduce HTESP (High-Throughput Electronic Structure Package), an
automated tool designed for high-throughput ab initio calculations. HTESP
simplifies the entire workflow, including data extraction, input files
generation, calculation submission, result collection, and plotting. The
package is implemented in Python and Bash languages. In this paper, we provide
detailed information about the package, its installation process and some
illustrative examples to demonstrate its usage. Additionally, the package
includes comprehensive online documentation [https://neraaz.github.io/HTESP/]
on input parameters and tutorials to assist users.
MoreTranslated text
AI Read Science
Must-Reading Tree
Example
![](https://originalfileserver.aminer.cn/sys/aminer/pubs/mrt_preview.jpeg)
Generate MRT to find the research sequence of this paper
Chat Paper
Summary is being generated by the instructions you defined