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    24 repositories

    • SCF

      Public
      C++
      •
      Apache License 2.0
      •0•0•0•1•Updated Dec 4, 2024Dec 4, 2024

    • SimDE

      Public
      Software development kit for the NWChemEx Community.
      C++
      •
      Apache License 2.0
      •0•0•5•2•Updated Dec 3, 2024Dec 3, 2024

    • TAMM

      Public
      Tensor Algebra for many-body methods
      C++
      •
      Other
      •9•14•1•0•Updated Dec 3, 2024Dec 3, 2024

    • .github

      Public
      GitHub Settings for the NWChemEx Organization
      Python
      •
      Apache License 2.0
      •2•1•33•0•Updated Dec 3, 2024Dec 3, 2024

    • Chemist

      Public
      Library for describing chemical systems
      C++
      •
      Apache License 2.0
      •0•1•21•0•Updated Dec 3, 2024Dec 3, 2024

    • NUX

      Public
      NWChemEx User Experience (NUX): Tools, functions, etc. to facilitate user workflows
      C++
      •
      Apache License 2.0
      •0•0•0•0•Updated Dec 2, 2024Dec 2, 2024

    • ChemCache

      Public
      Basis sets, physical constants, geometries, basically any data you can just look up.
      C++
      •
      Apache License 2.0
      •0•0•1•0•Updated Nov 22, 2024Nov 22, 2024

    • CMakeBuild

      Public
      CMake
      •
      Other
      •2•0•0•0•Updated Nov 18, 2024Nov 18, 2024

    • nwchemex.github.io

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

    • PluginTemplate

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

    • TensorWrapper

      Public
      A type-erased wrapper around various tensor backends
      tensor
      C++
      •
      Apache License 2.0
      •0•0•25•1•Updated Nov 15, 2024Nov 15, 2024

    • PythonProjectorEmbedding

      Public
      Projector-based Embedding implemented in Python
      Python
      •
      Apache License 2.0
      •0•1•0•0•Updated Nov 14, 2024Nov 14, 2024

    • NWXCMake

      Public
      CMake modules and toolchains for NWChemEx
      CMake
      •0•0•0•0•Updated Nov 8, 2024Nov 8, 2024

    • CoupledCluster

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

    • Utilities

      Public
      Generic, helpful C++ classes
      C++
      •
      Apache License 2.0
      •1•0•2•0•Updated Oct 17, 2024Oct 17, 2024

    • FriendZone

      Public
      Provides SimDE compatible APIs to existing packages
      Python
      •
      Apache License 2.0
      •1•0•0•1•Updated Oct 2, 2024Oct 2, 2024

    • PluginPlay

      Public
      An inversion-of-control framework for developing modular scientific software.
      inversion-of-controlhigh-performance-computingscientific-software
      C++
      •
      Apache License 2.0
      •2•10•36•1•Updated Sep 26, 2024Sep 26, 2024

    • 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•0•11•1•Updated Sep 11, 2024Sep 11, 2024

    • PluginPlayer

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

    • StructureFinder

      Public
      Repo for geometry optimization, transition states, etc. Some of this code can be Python based.
      0•0•1•2•Updated Jul 9, 2024Jul 9, 2024

    • NWChemEx

      Public
      A top-level, user-focused, conglomerate repo for the NWChemEx project.
      chemistryhigh-performance-computingelectronic-structure
      C++
      •
      Apache License 2.0
      •2•7•13•2•Updated Apr 29, 2024Apr 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