Fast, modern C++ DSP framework, FFT, Sample Rate Conversion, FIR/IIR/Biquad Filters (SSE, AVX, AVX-512, ARM NEON)
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Updated
May 7, 2024 - C++
Fast, modern C++ DSP framework, FFT, Sample Rate Conversion, FIR/IIR/Biquad Filters (SSE, AVX, AVX-512, ARM NEON)
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
atomate2 is a library of computational materials science workflows
A Python library for electronic structure pre/post-processing
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
pyiron - an integrated development environment (IDE) for computational materials science.
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Deep neural networks for density functional theory Hamiltonian.
Noise is an Android wrapper for kissfft, a FFT implementation written in C.
Set of quantum chemistry programs and libraries
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
Python framework for generating and validating pseudo potentials
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
a python package for computing magnetic interaction parameters
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.
Full public release of large scale and linear scaling DFT code CONQUEST
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