PyPI
deepmodeling/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
LGPL-3.0Sep 12, 2026 · metrics 2.10.0
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#dft
Every repository in the public record carrying this tag — from its GitHub topics or the keywords its package registries publish. Health is measured under the same versioned methodology as the rest of the record.
8 records
PyPI
materialsproject/atomate2
atomate2 is a library of computational materials science workflows
Custom licenseOct 21, 2026 · metrics 2.10.0
PyPI
materialsproject/pymatgen-core
Pymatgen Core
Custom licenseSep 9, 2026 · metrics 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-ClauseSep 18, 2026 · metrics 2.10.0
PyPI
zerothi/sisl
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
MPL-2.0Sep 18, 2026 · metrics 2.10.0
PyPI · crates.io · npm
awxkee/zaft
Fast fourier transform in Rust
BSD-3-ClauseOct 20, 2026 · metrics 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-2.0Sep 14, 2026 · metrics 2.10.0
PyPI
alextyner-tailwater/Tailwater
Tailwater frontend software package, providing access to GWANN API and functionality for electronic materials discovery
Custom licenseSep 8, 2026 · metrics 2.10.0