dft_installer.sh

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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