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Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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GauXC Public
Forked from wavefunction91/GauXCGauXC 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 d…
C++ Other UpdatedAug 20, 2024 -
IntegratorXX Public
Forked from wavefunction91/IntegratorXX Reusable DFT Grids for the Masses
C++ BSD 3-Clause "New" or "Revised" License UpdatedAug 12, 2024 -
ExchCXX Public
Forked from wavefunction91/ExchCXXExchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
C++ Other UpdatedJul 28, 2024 -
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libint Public
Forked from evaleev/libintLibint: high-performance library for computing Gaussian integrals in quantum mechanics
C++ Other UpdatedAug 30, 2023 -
group-programming-modern-cxx Public
Demo of some modern features of C++
C++ MIT License UpdatedAug 2, 2023 -
molssi_best_practices Public
A sample package for the 2023 MolSSI Software Fellows Bootcamp
Python BSD 3-Clause "New" or "Revised" License UpdatedJul 19, 2023 -
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v2rdm_casscf Public
Forked from loriab/v2rdm_casscfA variational 2-RDM-driven CASSCF plugin to Psi4
C++ UpdatedMay 15, 2023 -
NaN-Demo Public
A couple of short demos demonstrating the properties of NaNs in C++
C++ UpdatedMar 21, 2023 -
psi4numpy Public
Forked from psi4/psi4numpyCombining Psi4 and Numpy for education and development.
Jupyter Notebook BSD 3-Clause "New" or "Revised" License UpdatedJan 15, 2023 -
chem-324-programming-tutorials-final-project Public
Forked from j-hayes/chem-324-programming-tutorials-final-projectJupyter Notebook UpdatedApr 23, 2022 -
ParallelFibb Public
A parallelized implementation of Fibonacci number computation using recursion
C++ MIT License UpdatedDec 1, 2021 -
ga-conda-pkg Public
Recipe for building local Global Arrays package in Conda
Shell MIT License UpdatedSep 17, 2021 -
JuliaChem.jl Public
A research-grade quantum chemistry program written in Julia
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SymMatrices Public
Packed-storage symmetric matrix implementation in Julia
Julia GNU General Public License v3.0 UpdatedAug 16, 2019 -
MATH.jl Public
Mathematics and Arithmetic for Humans - A Julia DSL for expressive products and summations
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Py2Jul Public
A Python => Julia transcompiler, written in Julia
Julia GNU General Public License v3.0 UpdatedApr 20, 2019 -
JulTran Public
A Julia=>Fortran95 transcompiler specialized to create OpenMP code
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sphinx-autodoc-example Public
Forked from cimarieta/sphinx-autodoc-exampleTutorial about how to use sphinx to automatically generate documentation
Python MIT License UpdatedJan 14, 2018 -
hexo-autolinker Public
Forked from klugjo/hexo-autolinkerAutomatic link generation in Hexo posts
JavaScript MIT License UpdatedApr 18, 2016
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