JorgeG94

rtatblas

Run-time auto tuning framework for BLAS routines

MD_NVT_NH_Python

A Python implementation of NVT MD code with Nose-Hoover Chain thermostat.

performance-modelling-tools

This repository hosts configuration files for HPC Toolkit, ROCprof, NVprof and ERT, and scripts to help us create roofline and instruction based roofline diagrams (performance models) for applications

libefp

Parallel implementation of the Effective Fragment Potential Method

yevgeniy-brikman-homepage

The Yevgeniy Brikman Home Page

jorgeg94.github.io

https://jorgeg94.github.io/

swig

This fork of SWIG creates Fortran wrapper code from C++ headers.

linking_issue

ProgrammingProjects

C++ Programming Tutorial in Chemistry

QUICK

QUICK: A GPU-enabled ab intio quantum chemistry software package

wxmacmolplt

wxMacMolPlt is a graphical user interface principally for the GAMESS program

nonlinear-equations-solver

C++ equations solver and grapher

Fallout3Terminal

A recreation of the Fallout 3 terminal via a linux bash script! Requires cool-retro-term, sox and pv installed as packages.

SMFAPAC

systematic molecular fragmentation by annihilation

libefp

Parallel implementation of the Effective Fragment Potential Method

JuliaChem.jl

A research-grade quantum chemistry program written in Julia

programming-talks

Awesome & interesting talks about programming

simint-generator

Code generator for simint vectorized integrals

performance

GAMESS Performance Benchmark

build-your-own-x

Master programming by recreating your favorite technologies from scratch.

libint

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

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

julia

The Julia Programming Language