Repositories list

• SCF

  Public
  C++

  •

  Apache License 2.0

  •0•1•0•0•Updated Dec 24, 2024Dec 24, 2024

• .github

  Public
  GitHub Settings for the NWChemEx Organization

  Python

  •

  Apache License 2.0

  •2•1•33•1•Updated Dec 23, 2024Dec 23, 2024

• SimDE

  Public
  Software development kit for the NWChemEx Community.

  C++

  •

  Apache License 2.0

  •0•0•5•2•Updated Dec 23, 2024Dec 23, 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•1•Updated Dec 23, 2024Dec 23, 2024

• TAMM

  Public
  Tensor Algebra for many-body methods

  C++

  •

  Other

  •9•14•1•0•Updated Dec 20, 2024Dec 20, 2024

• PythonProjectorEmbedding

  Public
  Projector-based Embedding implemented in Python

  Python

  •

  Apache License 2.0

  •1•2•0•0•Updated Dec 20, 2024Dec 20, 2024

• Chemist

  Public
  Library for describing chemical systems

  C++

  •

  Apache License 2.0

  •0•1•23•0•Updated Dec 18, 2024Dec 18, 2024

• NWXCMake

  Public
  CMake modules and toolchains for NWChemEx

  CMake

  •0•0•0•0•Updated Dec 17, 2024Dec 17, 2024

• TensorWrapper

  Public
  A type-erased wrapper around various tensor backends

  tensor

  C++

  •

  Apache License 2.0

  •0•0•25•2•Updated Dec 17, 2024Dec 17, 2024

• Integrals

  Public
  C++

  •

  Apache License 2.0

  •0•0•3•0•Updated Dec 16, 2024Dec 16, 2024

• Utilities

  Public
  Generic, helpful C++ classes

  C++

  •

  Apache License 2.0

  •1•0•2•0•Updated Dec 11, 2024Dec 11, 2024

• CMakeBuild

  Public
  CMake

  •

  Other

  •2•0•0•0•Updated Dec 10, 2024Dec 10, 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

• 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

• CoupledCluster

  Public
  C++

  •

  Other

  •5•3•1•0•Updated Nov 6, 2024Nov 6, 2024

• FriendZone

  Public
  Provides SimDE compatible APIs to existing packages

  Python

  •

  Apache License 2.0

  •0•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•37•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

  •0•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

• 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