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David Quigley's Projects

configtools icon configtools

Various tools to manipulate configurations of atoms/molecules for input to simulation codes

easybuild-easyconfigs icon easybuild-easyconfigs

A collection of easyconfig files that describe which software to build using which build options with EasyBuild.

gpu_2dising icon gpu_2dising

GPU accelerated simulations of the 2D Ising model for nucleation studies

hs_alkane icon hs_alkane

Fortran2003 code (with C and Python bindings) implementing hard-sphere alkane models

matador icon matador

⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.

pygete icon pygete

Implementation (in Fortran 90) of the Zipoli many-body GeTe potential for Monte Carlo simulations (in Python). Labelled by GitHub as a C project.

samplingdemos icon samplingdemos

Collection of notebooks demonstrating various multicanonical sampling strategies on a simple bead-spring single chain polymer.

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