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arXiv · 2411.18024

SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations

Tian Tian·Lucas R Timmerman·Shashikant Kumar·Ben Comer·Andrew J Medford·Phanish Suryanarayana
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Abstract

Density Functional Theory (DFT) is the de facto workhorse for large-scale electronic structure calculations in chemistry and materials science. While plane-wave DFT implementations remain the most widely used, real-space DFT provides advantages in handling complex boundary conditions and scaling to very large systems by allowing for the efficient use of large-scale supercomputers and linear-scaling methods that circumvent the cubic scaling bottleneck. The SPARC-X project (https://github.com/SPARC-X) provides highly efficient and portable real-space DFT codes for a wide range of first principle applications, available in both Matlab (M-SPARC) and C/C++ (SPARC). The rapid growth of SPARC's feature set has created the need for a fully functional interface to drive SPARC in high-throughput calculations. Here we introduce SPARC-X-API, a Python package designed to bridge the SPARC-X project with broader computational frameworks. Built on the atomic simulation environment (ASE) standard, the SPARC-X-API allows users to handle SPARC file formats and run SPARC calculations through the same interface as with other ASE-compatible DFT packages. Beyond standard ASE capabilities, SPARC-X-API provides additional features including 1) support of SPARC-specific setups, including complex boundary conditions and unit conversion, 2) a JSON schema parsed from SPARC's documentation for parameter validation and compatibility checks, and 3) a comprehensive socket communication layer derived from the i-PI protocol facilitating message passing between low-level C code and the Python interface. The goal of the SPARC-X-API is to provide an easy-to-use interface for users with diverse needs and levels of expertise, allowing for minimal effort in adapting SPARC to existing computational workflows, while also supporting developers of advanced real-space methods.

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Tian Tian, Lucas R Timmerman, Shashikant Kumar, Ben Comer, Andrew J Medford, Phanish Suryanarayana. 2024-11-27. SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations. https://arxiv.org/abs/2411.18024

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