A python script to postprocess Path Integral MD trajectory generated by LAMMPS.

The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials

Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.

A Monte Carlo molecular simulation software especially suited for materials simulations with polarizable models

Training Repo for 2022 NVHPC training

Fortran Standard Library

A Julian abstract interface for atomic structures.

Density-functional toolkit

This repository contains information for compiling and running software connected to the CSI project

Automatically generates FORtran Documentation from comments within the code.

Many-body dispersion library

Weekly updates

This guide is based on the experiences and suggestions of the organizers, mentors, and attendees over the years of holding these events.

Official Gentoo ebuild repository

DROID (Digital Record and Object Identification)

Source code and other material for my blog posts

A deep learning package for many-body potential energy representation and molecular dynamics

Calculate length (number of equivalent words) for APS manuscripts written with LaTeX

Desktop chat client for Google Hangouts

Zotero is a free, easy-to-use tool to help you collect, organize, annotate, cite, and share your research sources.

Fortran interface to the GNU Scientific Library

Vimperator

Integrate TensorFlow with CMake projects effortlessly

Quantum Espresso tools for XML Schema based Documents

Official mirror of Quantum ESPRESSO

Development version of i-PI

A Universal Force Engine