Several HT frameworks for electronic structure cal

Several HT frameworks for electronic structure calculations were discussed in the literature. PYMATGEN [14] is the data generation software infrastructure behind the Materials Project database [10]. It is written in Python 2.7 using libraries such as Numpy and Scipy and exploits VASP and AbInit [15] as standard electronic structure engines. Many tools are available to study phase stability and phase diagrams. AiiDA [16] is an integrated software based on a paradigm involving automation, data, environment, and storage. It is written in Python 2.7 and revolves around relational databases for the overall design in addition to the storage component. For the automation component AiiDA involves workflows that use Quantum Espresso although other electronic structure codes are supported. In addition, scripting interfaces such ASE [17] can be used by AiiDA to control the workflow. ASE is paired with the Computational Materials Repository [18]. Additional HT software tools for density functional calculations are qmpy (associated with the Open Quantum Materials Database) [19] and the HT toolkit (HTTK associated with the Open Materials Database, http://httk.opendatabase.se); these software packages are written in Python and streamline electronic structure data generation. The framework AFLOW [20–27] is an efficient tool for highthroughput calculations with VASP. It is written in C++ and includes tools to create input files for Quantum Espresso, to deal automatically with supercells and fractional occupations, to perform symmetry analysis, and to evaluate several thermodynamical and thermal transport properties at different levels of approximation

https://arxiv.org/pdf/1701.06921v1.pdf

AFLOW
π
: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians

A. R. Supka, T. E. Lyons, L. Liyanage, P. D'Amico, R. Al Rahal Al Orabi, S. Mahatara, P. Gopal, C. Toher, D. Ceresoli, A. Calzolari, S. Curtarolo, M. Buongiorno Nardelli, M. Fornari
(Submitted on 24 Jan 2017)

Tight-binding models provide a conceptually transparent and computationally efficient method to represent the electronic properties of materials. With AFLOW
π
we introduce a framework for high-throughput first principles calculations that automatically generates tight-binding hamiltonians without any additional input. Several additional features are included in AFLOW
π
with the intent to simplify the self-consistent calculation of Hubbard U corrections, the calculations of phonon dispersions, elastic properties, complex dielectric constants, and electronic transport coefficients. As examples we show how to compute the optical properties of layered nitrides in the
AM
N

2
family, and the elastic and vibrational properties of binary halides with CsCl and NaCl structure.