#dft (8 Repositories)
Ranked open-source repositories tagged with #dft, scored by pull request acceptance likelihood and maintainer engagement velocity.
10.0%
8.2h
8 repositories tagged #dft
Quantum-Accelerators/quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
zh217/torch-dct
DCT (discrete cosine transform) functions for pytorch
paramsen/noise
Noise is an Android wrapper for kissfft, a FFT implementation written in C.
kfrlib/kfr
Fast, modern C++ DSP framework, FFT, Sample Rate Conversion, FIR/IIR/Biquad Filters (SSE, AVX, AVX-512, ARM NEON, RISC-V RVV)
mzjb/DeepH-pack
Deep neural networks for density functional theory Hamiltonian.
materialsproject/atomate2
atomate2 is a library of computational materials science workflows
SMTG-Bham/doped
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.
RagnarB83/ash
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.