amandadumi

kjresearch_software

a repository to hold installation scripts and instructions for software used in the group

statmech_python_tutorials

Introduction to Python Material for Dr. Coalson's Stat Mech Assignment

academia-hugo

Academia is a Hugo resume theme. You can showcase your academic resume, publications and talks using this theme.

amandadumi.github.io

a personal blog, that will mostly be professional.

cclib

Parsers and algorithms for computational chemistry logfiles

cclib-data

Computational chemistry logfiles used as regression tests by cclib

chemicaljson

Development of the Chemical JSON data representation

chemreps

Implementation of various machine learning representations for molecules

qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids.

cupper-hugo-theme

An accessibility-friendly Hugo theme, ported from the original Cupper project.

defense

ELECTRIC

gau2grid

Fast computation of a gaussian and its derivative on a grid.

hugo-theme-dimension

A CMS friendly hugo port of HTML5UP's dimension theme

iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

lammps

Public development project of the LAMMPS MD software package

miniqmc

QMCPACK miniapp: a simplified real space QMC code for algorithm development, performance portability testing, and computer science experiments

OpenFermion-Cirq

Quantum circuits for simulations of quantum chemistry and materials.

prezto

The configuration framework for Zsh

pseudopotentiallibrary

Repository for PseudopotentialLibrary.org website and database

psi4

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

pyscf

Python module for quantum chemistry

QCElemental

Periodic table, physical constants, and molecule parsing for quantum chemistry.

qmc_workshop_2021

Files for QMC Workshop 2021

qp2

Quantum Package : a programming environment for wave function methods

QuantumEnvelope

rmgdft

RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.

solid_dmft

solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.

spack

A flexible package manager that supports multiple versions, configurations, platforms, and compilers.

tequila

Rapid development of novel quantum algorithms