mdav2

Matthew McAllister Davis's starred repositories

Fermi.jl

Fermi quantum chemistry program

Language:JuliaMIT13400

AMDGPU.jl

AMD GPU (ROCm) programming in Julia

Language:JuliaNOASSERTION27000

KrylovKit.jl

Krylov methods for linear problems, eigenvalues, singular values and matrix functions

Language:JuliaNOASSERTION27700

GenericMRRR.jl

Symmetric Tridiagonal eigensolver in Julia

Language:JuliaNOASSERTION600

Blosc.jl

Blosc compression for the Julia language

Language:JuliaNOASSERTION2900

JLD2.jl

HDF5-compatible file format in pure Julia

Language:JuliaNOASSERTION53900

ctf

Cyclops Tensor Framework: parallel arithmetic on multidimensional arrays

Language:C++NOASSERTION19400

CxxWrap.jl

Package to make C++ libraries available in Julia

Language:JuliaNOASSERTION41300

ParallelDataTransfer.jl

A bunch of helper functions for transferring data between worker processes

Language:JuliaNOASSERTION11600

Cxx.jl

The Julia C++ Interface

Language:JuliaNOASSERTION75500

tblis

TBLIS is a library and framework for performing tensor operations, especially tensor contraction, using efficient native algorithms.

Language:CBSD-3-Clause11100

ArrayFire.jl

Julia wrapper for the ArrayFire library

Language:JuliaNOASSERTION20400

arrayfire

ArrayFire: a general purpose GPU library.

Language:C++BSD-3-Clause447900

ROCArrays.jl

Parallel on the ROCks

Language:JuliaNOASSERTION1800

CLBlast.jl

Julia wrapper of CLBlast, a "tuned OpenCL BLAS library".

Language:JuliaNOASSERTION1300

McMurchie-Davidson

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

Language:PythonBSD-3-Clause7800

JuES.jl

Quantum chemical simulation in Julia

Language:Julia1000

TensorCast.jl

It slices, it dices, it splices!

Language:JuliaNOASSERTION13700

Images.jl

An image library for Julia

Language:JuliaNOASSERTION52600

LoopVectorization.jl

Macro(s) for vectorizing loops.

Language:JuliaMIT73200

TensorOperations.jl

Julia package for tensor contractions and related operations

Language:JuliaNOASSERTION44200

JuliaFormatter.jl

An opinionated code formatter for Julia. Plot twist - the opinion is your own.

Language:JuliaMIT55600

julia

The Julia Programming Language

Language:JuliaMIT4508400

nwchem

NWChem: Open Source High-Performance Computational Chemistry

Language:FortranNOASSERTION48400

optavc

Parallel finite difference optimization and hessians from arbitrary single point energies

Language:Python500

Quax

Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.

Language:PythonBSD-3-Clause5900

NECI_STABLE

Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.

Language:FortranGPL-3.04200

pyscf

Python module for quantum chemistry

Language:PythonApache-2.0118100

PES-Learn

Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces

Language:PythonBSD-3-Clause6400

janus

Python library for adaptive QM/MM methods

Language:PythonBSD-3-Clause2500