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.

Parsers and algorithms for computational chemistry logfiles

A launch point for your personal nvim configuration

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

Computational chemistry logfiles used as regression tests by cclib

Python module for quantum chemistry

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

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

Development of the Chemical JSON data representation

Public development project of the LAMMPS MD software package

Quantum Package : a programming environment for wave function methods

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

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.

The configuration framework for Zsh

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

A CMS friendly hugo port of HTML5UP's dimension theme

Files for QMC Workshop 2021

Rapid development of novel quantum algorithms

Repository for PseudopotentialLibrary.org website and database

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

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

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

Implementation of various machine learning representations for molecules