Owner

NWChemEx

12 indexed repositories · View on GitHub

TAMM
Tensor Algebra for many-body methods

C++ · 18 stars
NWChemEx
A top-level, user-focused, conglomerate repo for the NWChemEx project.

Python · 16 stars
PluginPlay
An inversion-of-control framework for developing modular scientific software.

C++ · 13 stars
Chemist
Library for describing chemical systems

C++ · 6 stars
ChemCache
Basis sets, physical constants, geometries, basically any data you can just look up.

C++ · 2 stars
.github
GitHub Settings for the NWChemEx Organization

Dockerfile · 1 star
SCF

C++ · 1 star
Utilities
Generic, helpful C++ classes

C++ · 0 stars
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 b...

C++ · 0 stars
TensorWrapper
A type-erased wrapper around various tensor backends

C++ · 0 stars
SimDE
Software development kit for the NWChemEx Community.

C++ · 0 stars
Integrals

C++ · 0 stars

Beginner friendly Everything

Open All

Add Paper Citation Open

Difficulty 2/5 1-3 hours Newbie friendliness 72/100

NWChemEx/PluginPlay#386 · Opened Jun 30, 2026
[QUESTION] Python API Documentation Open

Difficulty 5/5 Over a week Newbie friendliness 35/100

NWChemEx/PluginPlay#384 · Opened Jun 29, 2026
Python module gets installed in wrong site-package directory Open

Difficulty 3/5 1-2 days Newbie friendliness 45/100

NWChemEx/ParallelZone#158 · 3 comments · Opened Mar 25, 2026
Recursive TAMM build Open

Difficulty 4/5 3-5 days Newbie friendliness 45/100

NWChemEx/TAMM#139 · 2 comments · Opened Mar 25, 2026
Look into TAPP Open

NWChemEx/TensorWrapper#235 · 1 assignee · Opened Feb 2, 2026
Drop Cereal Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

NWChemEx/ParallelZone#154 · Opened Nov 20, 2025
Presence of "mini.nw" in reference_data/basis_sets/default slightly impedes development Open

question

Difficulty 2/5 1-3 hours Newbie friendliness 48/100

NWChemEx/ChemCache#91 · 6 comments · Opened Oct 5, 2025
cmake install instructions didnt work Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

NWChemEx/NWChemEx#148 · 7 comments · Opened Sep 2, 2025
Objective 3 Open

Difficulty 5/5 Over a week Newbie friendliness 15/100

NWChemEx/SCF#42 · Opened Aug 12, 2025
Objective 2 Open

Difficulty 5/5 Over a week Newbie friendliness 15/100

NWChemEx/SCF#41 · Opened Aug 12, 2025
Objective 1 Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

NWChemEx/SCF#40 · Opened Aug 12, 2025
XC Matrix and XC energy Open

Difficulty 5/5 Over a week Newbie friendliness 35/100

NWChemEx/SCF#36 · Opened Aug 4, 2025
LDA Functional Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

NWChemEx/SCF#35 · Opened Aug 4, 2025
Add More Performance Metrics Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

NWChemEx/ParallelZone#146 · Opened May 14, 2025
Cereal's installed CMake target changed with v1.3.1 Open

Difficulty 1/5 Under an hour Newbie friendliness 55/100

NWChemEx/ParallelZone#142 · Opened Apr 20, 2025
Shared library linking fails Open

Difficulty 3/5 1-2 days Newbie friendliness 48/100

NWChemEx/PluginPlay#362 · 4 comments · Opened Dec 27, 2024
Problem wrapping implicitly converted objects Open

Difficulty 4/5 3-5 days Newbie friendliness 25/100

NWChemEx/PluginPlay#361 · Opened Dec 18, 2024
Syntactic Sugar for BraKet Open

Difficulty 5/5 Over a week Newbie friendliness 35/100

NWChemEx/Chemist#442 · Opened Dec 17, 2024
Template Fock operator Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

NWChemEx/Chemist#441 · Opened Dec 16, 2024
DEFINE_PLUGIN shouldn't inline the function Open

Difficulty 3/5 1-2 days Newbie friendliness 35/100

NWChemEx/PluginPlay#360 · Opened Nov 1, 2024
Path error for TensorWrapper cmake_install.cmake Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

NWChemEx/NWChemEx#140 · 2 comments · Opened Sep 20, 2024
Unset Optional Inputs Break Caching Open

bug

Difficulty 3/5 1-2 days Newbie friendliness 35/100

NWChemEx/PluginPlay#352 · Opened May 22, 2024
Module Docs Should Have Default Key Open

good first issue

Difficulty 3/5 1-2 days Newbie friendliness 45/100

NWChemEx/PluginPlay#337 · Opened Feb 7, 2024
CI: skip source code build when only docs are modified Open

Difficulty 3/5 1-2 days Newbie friendliness 48/100

NWChemEx/.github#143 · Opened Jan 25, 2024
System info Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

NWChemEx/ParallelZone#129 · Opened Jan 24, 2024
Fix TensorWrapper Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

NWChemEx/TensorWrapper#171 · 4 comments · Opened Jan 4, 2024
Problem in adding multiple Python modules to ModuleManager Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

NWChemEx/PluginPlay#328 · 3 comments · Opened Dec 20, 2023
Python Tutorials Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

NWChemEx/PluginPlay#321 · Opened Nov 6, 2023
Capitalization convention for input/result names in PTs Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

NWChemEx/SimDE#131 · Opened Oct 27, 2023
Passing an MPI communicator Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

NWChemEx/TensorWrapper#143 · 3 comments · Opened Jun 29, 2023
Running unit tests in parallel Open

Difficulty 4/5 3-5 days Newbie friendliness 25/100

NWChemEx/TensorWrapper#142 · Opened Jun 28, 2023
FragmentedNuclei Bug Open

bug

Difficulty 3/5 1-2 days Newbie friendliness 35/100

NWChemEx/Chemist#352 · Opened Jun 27, 2023
Get keys of modules satisfying a specified PT Open

Difficulty 4/5 3-5 days Newbie friendliness 38/100

NWChemEx/PluginPlay#307 · Opened Jun 22, 2023
PropertyTypeTraits Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

NWChemEx/PluginPlay#304 · Opened Jun 8, 2023
CI/CD Use Cases/Considerations Open

NWChemEx/.github#105 · 11 comments · 1 assignee · Opened May 18, 2023
Weird Behaviors Open

good first issue

Difficulty 3/5 1-2 days Newbie friendliness 35/100

NWChemEx/PluginPlay#301 · Opened May 17, 2023
Omit code building when update only docs Open

NWChemEx/NWChemEx#117 · 1 assignee · Opened May 9, 2023
input iterator base Open

Difficulty 3/5 1-2 days Newbie friendliness 45/100

NWChemEx/Utilities#120 · Opened May 2, 2023
ParallelZone/Cereal installation Open

Difficulty 3/5 1-2 days Newbie friendliness 30/100

NWChemEx/.github#94 · Opened Apr 26, 2023
warning free CI Open

Difficulty 3/5 1-2 days Newbie friendliness 35/100

NWChemEx/.github#93 · Opened Apr 26, 2023
Complex/Real Symmetry Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

NWChemEx/TensorWrapper#132 · Opened Apr 20, 2023
Factor out `docs/README.md` Open

documentation good first issue

Difficulty 4/5 3-5 days Newbie friendliness 35/100

NWChemEx/.github#86 · Opened Apr 19, 2023
Move to dev/prod model? Open

NWChemEx/ParallelZone#108 · 42 comments · 1 assignee · Opened Apr 18, 2023
Operator Design Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

NWChemEx/Chemist#338 · 1 comment · Opened Apr 11, 2023
Deadlock during Testing Open

Difficulty 4/5 3-5 days Newbie friendliness 30/100

NWChemEx/TensorWrapper#129 · Opened Apr 11, 2023
CSOSpace Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

NWChemEx/Chemist#336 · Opened Apr 6, 2023
CMOSpace Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

NWChemEx/Chemist#335 · Opened Apr 6, 2023
NaturalSpace Open

Difficulty 2/5 1-3 hours Newbie friendliness 35/100

NWChemEx/Chemist#334 · Opened Apr 6, 2023
MOSpace Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

NWChemEx/Chemist#333 · Opened Apr 6, 2023
MSOSpace Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

NWChemEx/Chemist#332 · Opened Apr 6, 2023

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