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The Top 23 Dft Open Source Projects

Open source projects categorized as Dft
Categories > Dft
Kfr ⭐ 1,540
Fast, modern C++ DSP framework, FFT, Sample Rate Conversion, FIR/IIR/Biquad Filters (SSE, AVX, AVX-512, ARM NEON)
most recent commit 4 months ago
Torch Dct ⭐ 353
DCT (discrete cosine transform) functions for pytorch
dependent packages 2total releases 7most recent commit 2 years agopypi torch-dct} Downloads
Pyiron ⭐ 316
pyiron - an integrated development environment (IDE) for computational materials science.
total releases 685most recent commit 4 months ago
Jarvis ⭐ 260
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94A
dependent packages 13total releases 100most recent commit 5 months agopypi jarvis-tools} Downloads
Noise ⭐ 202
Noise is an Android wrapper for kissfft, a FFT implementation written in C.
most recent commit 5 years ago
Deeph Pack ⭐ 161
Deep neural networks for density functional theory Hamiltonian.
most recent commit 5 months ago
Pyprocar ⭐ 160
A Python library for electronic structure pre/post-processing
dependent packages 1total releases 74most recent commit 4 months agopypi PyProcar} Downloads
Sisl ⭐ 159
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
dependent packages 4total releases 44most recent commit 4 months agopypi sisl} Downloads
Quacc ⭐ 143
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
total releases 27most recent commit 2 days ago
Nabladft ⭐ 117
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
most recent commit 5 months ago
Atomate2 ⭐ 112
atomate2 is a library of computational materials science workflows
dependent packages 2total releases 12most recent commit 4 months agopypi atomate2} Downloads
Fault ⭐ 102
A complete open-source design-for-testing (DFT) Solution
most recent commit 4 months ago
Fft ⭐ 98
A collection of Fast Fourier Transform algorithms implemented in C++20.
most recent commit 5 months ago
Conquest Release ⭐ 91
Full public release of large scale and linear scaling DFT code CONQUEST
most recent commit 4 months ago
Espresso ⭐ 77
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
most recent commit 4 months ago
Vasp2wan90_v2_fix ⭐ 76
An updated version of the VASP2WANNIER90v2 interface
most recent commit 8 months ago
Abacus Develop ⭐ 72
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
most recent commit 2 years ago
Micropython Fourier ⭐ 71
Fast Fourier transform in MicroPython's inline ARM assembler.
most recent commit 5 months ago
Doped ⭐ 65
doped is a python package for setting up, parsing and analysing ab-initio defect calculations.
dependent packages 1total releases 26most recent commit 4 months agopypi doped} Downloads
Shakenbreak ⭐ 63
Defect structure-searching employing chemically-guided bond distortions
dependent packages 2total releases 36most recent commit 4 months agopypi shakenbreak} Downloads
Mala ⭐ 56
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
total releases 2most recent commit 4 months ago
Tb2j ⭐ 56
a python package for computing magnetic interaction parameters
most recent commit 6 months ago
Xcfun ⭐ 49
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
dependent packages 1total releases 3most recent commit a year ago
The 10 Most Depended On Dft Open Source Projects
Pyiron_atomistics ⭐ 31
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
dependent packages 8total releases 153latest release November 23, 2023most recent commit 4 months agopypi pyiron-atomistics} Downloads
Sisl ⭐ 159
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
dependent packages 4total releases 44latest release November 07, 2023most recent commit 4 months agopypi sisl} Downloads
Ooura ⭐ 16
Javascript port of Ooura FFT implementation
dependent packages 2total releases 11latest release September 04, 2017most recent commit 7 years agonpm ooura} Downloads
Shakenbreak ⭐ 63
Defect structure-searching employing chemically-guided bond distortions
dependent packages 2total releases 36latest release October 12, 2023most recent commit 4 months agopypi shakenbreak} Downloads
Atomate2 ⭐ 112
atomate2 is a library of computational materials science workflows
dependent packages 2total releases 12latest release October 30, 2023most recent commit 4 months agopypi atomate2} Downloads
Torch Dct ⭐ 353
DCT (discrete cosine transform) functions for pytorch
dependent packages 2total releases 7latest release November 06, 2022most recent commit 2 years agopypi torch-dct} Downloads
Pyprocar ⭐ 160
A Python library for electronic structure pre/post-processing
dependent packages 1total releases 74latest release October 26, 2023most recent commit 4 months agopypi PyProcar} Downloads
Xcfun ⭐ 49
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
dependent packages 1total releases 3latest release January 13, 2021most recent commit a year ago
The 10 Latest Releases In Dft Open Source Projects
Pyiron_atomistics ⭐ 31
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
dependent packages 8total releases 153latest release November 23, 2023most recent commit 4 months agopypi pyiron-atomistics} Downloads
Doped ⭐ 65
doped is a python package for setting up, parsing and analysing ab-initio defect calculations.
dependent packages 1total releases 26latest release November 21, 2023most recent commit 4 months agopypi doped} Downloads
Pyiron ⭐ 316
pyiron - an integrated development environment (IDE) for computational materials science.
total releases 685latest release November 18, 2023most recent commit 4 months ago
Easyunfold ⭐ 26
Band structure unfolding made easy!
dependent packages 1total releases 6latest release November 17, 2023most recent commit 4 months agopypi easyunfold} Downloads
Sisl ⭐ 159
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
dependent packages 4total releases 44latest release November 07, 2023most recent commit 4 months agopypi sisl} Downloads
Mkits ⭐ 5
my initial post processing tools for DFT calculations
total releases 15latest release November 06, 2023most recent commit 7 months ago
Atomate2 ⭐ 112
atomate2 is a library of computational materials science workflows
dependent packages 2total releases 12latest release October 30, 2023most recent commit 4 months agopypi atomate2} Downloads
Pyprocar ⭐ 160
A Python library for electronic structure pre/post-processing
dependent packages 1total releases 74latest release October 26, 2023most recent commit 4 months agopypi PyProcar} Downloads
Shakenbreak ⭐ 63
Defect structure-searching employing chemically-guided bond distortions
dependent packages 2total releases 36latest release October 12, 2023most recent commit 4 months agopypi shakenbreak} Downloads
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