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Justin Turney's Projects

3dmol.js icon 3dmol.js

WebGL accelerated JavaScript molecular graphics library

ambit icon ambit

C++ library for the implementation of tensor product calculations through a clean, concise user interface.

aquarius icon aquarius

AQUARIUS (Advanced QUAntum moleculaR Iterative eqUation Solver) is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. AQUARIUS is primarily focused on iterative methods such as CC, CI, and EOMCC.

blis icon blis

BLAS-like Library Instantiation Software Framework

chemps2 icon chemps2

CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry

einsums icon einsums

Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.

h5cpp icon h5cpp

C++17 templates between [stl::vector | armadillo | eigen3 | ublas | blitz++] and HDF5 datasets

hptt icon hptt

High-Performance Tensor Transpose library

ittapi icon ittapi

Intel® Instrumentation and Tracing Technology (ITT) and Just-In-Time (JIT) API

levmar icon levmar

Levenberg-Marquardt nonlinear least squares algorithms in C/C++

libcint icon libcint

general GTO integrals for quantum chemistry

libint icon libint

Libint is a high-performance library for computing Gaussian integrals in quantum mechanics

limine icon limine

x86/x86_64 BIOS/UEFI Bootloader

lmp2 icon lmp2

An LMP2 code for Psi4 should work with the public beta4 release.

onemkl icon onemkl

oneAPI Math Kernel Library (oneMKL) Interfaces

psi4 icon psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

psi4numpy icon psi4numpy

Combining Psi4 and Numpy for education and development.

pybind11 icon pybind11

Seamless operability between C++11 and Python

qcdb icon qcdb

quantum chemistry common driver and databases

qcengine icon qcengine

A wrapper for Quantum Chemistry engines that adheres to the MolSSI QCSchema.

scipy icon scipy

Scipy library main repository

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