A., Shende, S., & Mortensen, J

Enkovaara, J · 2011 · DOI 10.1016/j.procs.2011.04.003

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physics.chem-ph · 2024-11-27 · conditional · novelty 5.0

A Python interface that makes the real-space DFT code SPARC work with ASE-based workflows, adding parameter validation and socket communication.

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SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations physics.chem-ph · 2024-11-27 · conditional · none · ref 5
A Python interface that makes the real-space DFT code SPARC work with ASE-based workflows, adding parameter validation and socket communication.