pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).

Fast Correlation Function Calculator

A simple matlab code to compute the structure factor S(q) from pair correlation function g(r)

C++ toolkit for post-processing molecular dynamics trajectories, with a focus on high-performance static and dynamic analyses of amorphous/glassy/polymer materials.

ADvanced DIffraction Environment - GUI for Reduction of Neturon Time-of-Flight Total Scattering Diffraction Data

PyStoG: Total scattering function manipulator

Online calculator of partial radial distribution function (PRDF), global RDF, and XRD/ND patterns for crystal structures.

Python wrapper for the FCFC code for fast two-point correlation function computation.

Data Analysis of MD Simulation

Projects from my quest to learn about high-performance computing.

A Jupyter Notebook demonstrating drawing canonical ensemble distributed configurations for interacting fluids with Metropolis Monte Carlo simulation. From a programming point of view, it is plug-and-play with any isotropically interacting classical simple fluid, by setting the interaction potential u(r) to the desired one.

Program to perform a liquid simulation in order to obtain the radial distribution function using a Monte Carlo approach. The program can use two different potential types, Lennard-Jones and Stillinger potentials.

GUI for calculating partial radial distribution functions (PRDF) and RDF from CP2K XYZ or LAMMPS trajectories

A simple 2D example for computing the Radial Distribution Function, g(r), of a random (almost uniform) distribution of points on a 2D square plate

Mathematica package of Visualization Tools to Classify 2D Ordering