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conf2xyz

Quick and dirty bash script, converts DL_POLY CONFIG file to XYZ file

configurations

Configurations for Marlin Firmware

exchcxx

Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++

gauxc

GauXC 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 density function theory (KS-DFT) on heterogenous architectures.

i-pi-dev_archive

Development version of i-PI

j-eri-regent

Coulomb (J) matrix build from electron repulsion integrals (ERIs) using Regent

m1-gpu-cpp

Metal Shading Language on Apple M1's GPU for scientific C++.

matplotlib_templates

Template for generating matplotlib plots in my style:

mbx

DO NOT CLONE. Currently under development. This code will be able to calculate the energy of a set of systems composed by molecules, each molecule composed by monomers.

plab_qmlec_3

swiftuicharts

A charts / plotting library for SwiftUI. Works on macOS, iOS, watchOS, and tvOS and has accessibility features built in.