Software development

Software developed in the department

The Computational Materials Design Department is actively developing software for materials simulations. Here, we list major activities (both ongoing and finished).

pyiron - an integrated development environment (IDE) for computational materials science (J. Janssen, J. Neugebauer, et al.). To orchestrate the method development in the CM department and to integrate the existing methods in a common platform the CM department has developed a Python based framework called pyiron. It provides all the tools needed to interactively explore, implement, and run complex simulation protocols that require to combine different computer codes and to run thousands of separate calculations on high-performance computer clusters.

S/PHI/nX (S. Boeck, C. Freysoldt, et al.) is a C++ library for materials simulation, mostly electronic-structure theory. It also is a program (sphinx) to perform such simulations using density-functional theory, and k.p theory. In addition, the package offers dozens of specialized programs (add-ons) for smaller tasks related to setup, analysis, post-processing, and other types of simulations. The charged defect correction add-ons sxdefectalign and sxdefectalign2d and our geometry optimizer sxextopt are available as stand-alone binaries.

The SxAccelerate C++ library provides fundamental programming concepts (memory handling, string handling, math, io, ...). It evolved from the base classes of SPHInX not relating to physics, and is a separate project nowadays.

ClusterGB (L. Huber) is a set of Python scripts designed to facilitate easy calculations of planar grain boundaries (GBs) using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). In order to accommodate even low-symmetry boundaries, ClusterGB uses vacuum clusters to eliminate the need for periodic boundary conditions.

GB code: A grain boundary generation code (R. Hadian). This python package helps you create orthogonal grain boundary supercells for atomistic calculations (in LAMMPS or VASP format). The code is based on the coincident site lattice (CSL) formulations for cubic materials (sc, bcc, fcc, diamond).

DIST: A dislocation-simulation toolkit (Z. Pei). Generate atomic structures for common defects in materials
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