PyPI
deepmodeling/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
LGPL-3.012 sept 2026 · métricas 2.10.0
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#dft
Todos los repositorios del registro público que llevan esta etiqueta, procedente de sus topics de GitHub o de las palabras clave que publican sus registros de paquetes. La salud se mide con la misma metodología versionada que el resto del registro.
8 registros
PyPI
materialsproject/atomate2
atomate2 is a library of computational materials science workflows
Licencia propia21 oct 2026 · métricas 2.10.0
PyPI
materialsproject/pymatgen-core
Pymatgen Core
Licencia propia9 sept 2026 · métricas 2.10.0
PyPI
Quantum-Accelerators/quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
BSD-3-Clause18 sept 2026 · métricas 2.10.0
PyPI
zerothi/sisl
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
MPL-2.018 sept 2026 · métricas 2.10.0
PyPI · crates.io · npm
awxkee/zaft
Fast fourier transform in Rust
BSD-3-Clause20 oct 2026 · métricas 2.10.0
crates.io
cool-japan/oxifft
OxiFFT is a 99% Rust port of FFTW3, the world's most respected FFT library. It brings FFTW's sophisticated algorithms, planning system, and performance optimizations to the Rust ecosystem while leveraging Rust's safety guarantees and modern language features.
Apache-2.014 sept 2026 · métricas 2.10.0
PyPI
alextyner-tailwater/Tailwater
Tailwater frontend software package, providing access to GWANN API and functionality for electronic materials discovery
Licencia propia8 sept 2026 · métricas 2.10.0