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    29 repositories

    • WeaklyTypedFloat

      Public
      Type-erasure for floating point types. Facilitates writing general floating-point code without needing to worry about the exact floating-point type being used.
      C++
      •
      Apache License 2.0
      •0•1•0•0•Updated Jan 5, 2026Jan 5, 2026

    • TensorWrapper

      Public
      A type-erased wrapper around various tensor backends
      tensor
      C++
      •
      Apache License 2.0
      •1•1•25•0•Updated Jan 5, 2026Jan 5, 2026

    • CMakeBuild

      Public
      CMake
      •
      Other
      •3•1•0•0•Updated Dec 20, 2025Dec 20, 2025

    • Integrals

      Public
      C++
      •
      Apache License 2.0
      •1•1•1•1•Updated Dec 16, 2025Dec 16, 2025

    • NWXCMake

      Public
      CMake modules and toolchains for NWChemEx
      CMake
      •2•1•0•1•Updated Dec 15, 2025Dec 15, 2025

    • ParallelZone

      Public
      You're travelling through another dimension, a dimension not only of CPUs and threads but of GPUs; a journey into a wondrous land whose boundaries are bandwidth limited. That's the signpost up ahead - your next stop, the ParallelZone!
      runtimehigh-performance-computing
      C++
      •
      Apache License 2.0
      •1•1•10•2•Updated Dec 15, 2025Dec 15, 2025

    • PluginPlay

      Public
      An inversion-of-control framework for developing modular scientific software.
      inversion-of-controlhigh-performance-computingscientific-software
      C++
      •
      Apache License 2.0
      •2•13•38•1•Updated Dec 15, 2025Dec 15, 2025

    • NWChemEx

      Public
      A top-level, user-focused, conglomerate repo for the NWChemEx project.
      chemistryhigh-performance-computingelectronic-structure
      Python
      •
      Apache License 2.0
      •4•18•7•1•Updated Dec 11, 2025Dec 11, 2025

    • SCF

      Public
      C++
      •
      Apache License 2.0
      •2•2•5•2•Updated Dec 11, 2025Dec 11, 2025

    • ChemCache

      Public
      Basis sets, physical constants, geometries, basically any data you can just look up.
      C++
      •
      Apache License 2.0
      •0•1•2•0•Updated Dec 11, 2025Dec 11, 2025

    • NUX

      Public
      NWChemEx User Experience (NUX): Tools, functions, etc. to facilitate user workflows
      C++
      •
      Apache License 2.0
      •0•1•0•0•Updated Dec 11, 2025Dec 11, 2025

    • FriendZone

      Public
      Provides SimDE compatible APIs to existing packages
      Python
      •
      Apache License 2.0
      •2•1•0•1•Updated Dec 11, 2025Dec 11, 2025

    • SimDE

      Public
      Software development kit for the NWChemEx Community.
      C++
      •
      Apache License 2.0
      •0•1•5•1•Updated Dec 11, 2025Dec 11, 2025

    • Chemist

      Public
      Library for describing chemical systems
      C++
      •
      Apache License 2.0
      •1•5•22•0•Updated Dec 11, 2025Dec 11, 2025

    • Utilities

      Public
      Generic, helpful C++ classes
      C++
      •
      Apache License 2.0
      •1•1•1•0•Updated Dec 11, 2025Dec 11, 2025

    • .github

      Public
      GitHub Settings for the NWChemEx Organization
      Dockerfile
      •
      Apache License 2.0
      •2•2•23•0•Updated Dec 11, 2025Dec 11, 2025

    • SpackRepos

      Public
      NWChemEx Spack Package Repositories
      Python
      •0•0•0•1•Updated Nov 25, 2025Nov 25, 2025

    • TAMM

      Public
      Tensor Algebra for many-body methods
      C++
      •
      Other
      •11•19•1•0•Updated Oct 31, 2025Oct 31, 2025

    • pre-commit-config

      Public
      The pre-commit configuration for the NWX Stack
      Apache License 2.0
      •0•0•0•0•Updated Sep 22, 2025Sep 22, 2025

    • StructureFinder

      Public
      Repo for geometry optimization, transition states, etc. Some of this code can be Python based.
      Python
      •0•2•1•2•Updated Aug 12, 2025Aug 12, 2025

    • GauXC

      Public
      GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.
      C++
      •
      Other
      •28•1•0•0•Updated May 22, 2025May 22, 2025

    • PythonProjectorEmbedding

      Public
      Projector-based Embedding implemented in Python
      Python
      •
      Apache License 2.0
      •2•5•0•0•Updated Dec 20, 2024Dec 20, 2024

    • nwchemex.github.io

      Public
      Website
      Apache License 2.0
      •0•1•0•1•Updated Nov 18, 2024Nov 18, 2024

    • PluginTemplate

      Public
      A quickstart template for PluginPlay plugin libraries.
      CMake
      •0•1•1•1•Updated Nov 18, 2024Nov 18, 2024

    • CoupledCluster

      Public
      C++
      •
      Other
      •5•3•1•0•Updated Nov 6, 2024Nov 6, 2024

    • PluginPlayer

      Public
      GUI for PluginPlay
      Python
      •
      Apache License 2.0
      •0•1•0•0•Updated Jul 29, 2024Jul 29, 2024

    • elsi_interface

      Public
      NWChemEx mirror of the ELSI Library
      Fortran
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Dec 18, 2023Dec 18, 2023

    • NWX_TA

      Public
      NWChemEx - Testing and Assessment
      POV-Ray SDL
      •2•1•0•0•Updated Nov 7, 2023Nov 7, 2023

    • libxc

      Public
      C
      •
      Mozilla Public License 2.0
      •1•1•0•2•Updated Feb 8, 2020Feb 8, 2020