NWChemEx Community
Dedicated to developing high-performance, modular, scientific software by leveraging NWChemEx's infrastructure.
United States of America
Pinned Repositories
.github
GitHub Settings for the NWChemEx Organization
ChemCache
Basis sets, physical constants, geometries, basically any data you can just look up.
CoupledCluster
libxc
NWChemEx
A top-level, user-focused, conglomerate repo for the NWChemEx project.
NWX_TA
NWChemEx - Testing and Assessment
PluginPlay
An inversion-of-control framework for developing modular scientific software.
PluginTemplate
A quickstart template for PluginPlay plugin libraries.
PythonProjectorEmbedding
Projector-based Embedding implemented in Python
TAMM
Tensor Algebra for many-body methods
NWChemEx Community's Repositories
NWChemEx/TAMM
Tensor Algebra for many-body methods
NWChemEx/PluginPlay
An inversion-of-control framework for developing modular scientific software.
NWChemEx/NWChemEx
A top-level, user-focused, conglomerate repo for the NWChemEx project.
NWChemEx/CoupledCluster
NWChemEx/.github
GitHub Settings for the NWChemEx Organization
NWChemEx/Chemist
Library for describing chemical systems
NWChemEx/libxc
NWChemEx/NWX_TA
NWChemEx - Testing and Assessment
NWChemEx/PythonProjectorEmbedding
Projector-based Embedding implemented in Python
NWChemEx/ChemCache
Basis sets, physical constants, geometries, basically any data you can just look up.
NWChemEx/ParallelZone
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!
NWChemEx/PluginTemplate
A quickstart template for PluginPlay plugin libraries.
NWChemEx/StructureFinder
Repo for geometry optimization, transition states, etc. Some of this code can be Python based.
NWChemEx/TensorWrapper
A type-erased wrapper around various tensor backends
NWChemEx/CMakeBuild
NWChemEx/elsi_interface
NWChemEx mirror of the ELSI Library
NWChemEx/FriendZone
Provides SimDE compatible APIs to existing packages
NWChemEx/nwchemex.github.io
Website
NWChemEx/NWXCMake
CMake modules and toolchains for NWChemEx
NWChemEx/PluginPlayer
GUI for PluginPlay
NWChemEx/SimDE
Software development kit for the NWChemEx Community.
NWChemEx/Utilities
Generic, helpful C++ classes