The Wayback Machine - https://web.archive.org/web/20220511170226/https://github.com/topics/dft
Here are
292 public repositories
matching this topic...
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
Updated
Aug 13, 2021
Python
Noise is an Android wrapper for kissfft, a FFT implementation written in C.
pyiron - an integrated development environment (IDE) for computational materials science.
Updated
May 4, 2022
Jupyter Notebook
JARVIS-Tools: an open-source software package for data-driven atomistic materials design
Updated
May 7, 2022
Python
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Updated
May 11, 2022
Python
A Python library for electronic structure pre/post-processing
Updated
Apr 7, 2022
Python
A complete Open Source Design for Testing (DFT) Solution
Updated
Dec 13, 2021
Swift
Fast Fourier transform in MicroPython's inline ARM assembler.
Updated
Oct 6, 2019
Python
Fixing the VASP2WANNIER90v2 interface
Updated
Apr 6, 2022
Fortran
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
Amazingly simple Fourier transform library for Java
Updated
Apr 27, 2019
Java
Set of quantum chemistry programs and libraries
Updated
Dec 19, 2020
Fortran
Numerical integration grid for molecules.
Updated
Jun 16, 2021
Rust
a python package for computing magnetic interaction parameters
Updated
Apr 30, 2022
Python
Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.
Taking an audio signal (wav) and converting it into a spectrogram. Written in Go programming language.
C++ based DFT program for educational purposes
Python framework for generating and validating pseudo potentials
Updated
Apr 19, 2022
HTML
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
Updated
May 10, 2022
Python
DENSITY FUNCTIONAL THEORY EXERCISES
Updated
Aug 27, 2021
Shell
Multi-NILM: Multi Label Non Intrusive Load Monitoring
Updated
May 21, 2020
Python
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
Updated
Mar 11, 2022
Fortran
atomate2 is a library of computational materials science workflows
Updated
May 10, 2022
Python
Simulates pruned DFT spread FBMC and compares the performance to OFDM, SC-FDMA and conventional FBMC. The included classes (QAM, DoublySelectiveChannel, OFDM, FBMC) can be reused in other projects.
Updated
Jul 2, 2018
Python
Javascript port of Ooura FFT implementation
Updated
Jul 31, 2020
JavaScript
Python tool to manipulate Gaussian cube files
Updated
Nov 7, 2019
Python
Implementation of a machine learned density functional
Updated
Jul 5, 2021
Python
Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry
Updated
Dec 5, 2021
Fortran
Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT
Updated
May 31, 2021
Python
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