dft

Fast, modern C++ DSP framework, FFT, Sample Rate Conversion, FIR/IIR/Biquad Filters (SSE, AVX, AVX-512, ARM NEON)

DCT (discrete cosine transform) functions for pytorch

Noise is an Android wrapper for kissfft, a FFT implementation written in C.

pyiron - an integrated development environment (IDE) for computational materials science.

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

A Python library for electronic structure pre/post-processing

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

Deep neural networks for density functional theory Hamiltonian.

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

A complete open-source design-for-testing (DFT) Solution

atomate2 is a library of computational materials science workflows

Full public release of large scale and linear scaling DFT code CONQUEST

An updated version of the VASP2WANNIER90v2 interface

Fast Fourier transform in MicroPython's inline ARM assembler.

Notes and tutorials on density functional theory calculation using Quantum Espresso.

Multi-NILM: Multi Label Non Intrusive Load Monitoring

Amazingly simple Fourier transform library for Java

a python package for computing magnetic interaction parameters

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives