Automated Installer for VASP, SIESTA, and their libraries and utilities for serial and parallel modes in a Linux environment. (dft_installer.sh)

Gustavo Domínguez Rodríguez, Gabriel Iván Canto Santana, Jorge Alejandro Tapia Gonzalez, Cesar Alberto Cab Cauich

High-performance scientific software is commonly compiled on the computing system, for optimizing it according to its specific characteristics. However, this compilation is often a tedious and limiting process, which frequently becomes an obstacle for its use. Therefore, a set of routines was developed for compiling the necessary libraries, the simulation package, and their utilities. The program supports two of the most commonly used first-principles calculation packages: SIESTA and VASP, and works with different versions of those packages and their required libraries, and can be easily modified to support additional calculation tools.

Features

  • DFT
  • SIESTA
  • VASP
  • LAPACK
  • ScaLAPACK
  • MPICH

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2023-06-20
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