VASP Plugins: Linking the Vienna ab-initio Simulation Package with Python
TL;DR
A Python plugin infrastructure for the Vienna ab-initio Simulation Package (VASP) that combines computational efficiency with the flexibility of high-level scripting and effectively bridges the gap between high-performance electronic structure routines and the widespread scientific Python ecosystem.
Abstract
Implementing novel features and experimental algorithms into widely adopted density functional theory (DFT) codes is frequently hindered by complex legacy architectures and the use of compiled languages such as Fortran. These production codes, while optimised for high-performance computing clusters, present significant hurdles for software development and rapid prototyping, often requiring deep expertise in the code's internal structure to modify. To address this challenge, we present a Python plugin infrastructure for the Vienna ab-initio Simulation Package (VASP) that combines computational efficiency with the flexibility of high-level scripting. Our architecture uses a C++ intermediate layer and pybind11 to expose VASP data as NumPy arrays via shared memory buffers, ensuring high performance without data duplication. We implement two categories of plugins: those that modify quantities at the end of each converged self-consistent field (SCF) cycle, such as structure and force_and_stress, and those that operate during the SCF cycle, such as local_potential and occupancies. We demonstrate the utility of our implementation through three applications, structure relaxation using the scipy library, implementing an implicit solvent model, and adding the DFT-D4 dispersion corrections. This infrastructure effectively bridges the gap between high-performance electronic structure routines and the widespread scientific Python ecosystem.