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awesome-shell

A curated list of awesome command-line frameworks, toolkits, guides and gizmos. Inspired by awesome-php.

bandup

BandUP: Band Unfolding code for Plane-wave based calculations

calc-ir-spectra-from-lammps

This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.

cif2vasp

Converts (most) CIF files to VASP's POSCAR format

datasharing

The Leek group guide to data sharing

debyer

programs for analysis of atomistic models.

dftfit

Interatomic potential creating using DFT training data.

dfttoolbox

A toolbox for quickly build inputs and analyze results of DFT codes

dipole-acf

A Python (version 2.7) script for calculating the IR spectrum based on the Fast Fourier Transform (FFT) of the Auto-Correlation Function on the total dipole moment data (Dipole-ACF, or DACF). The total dipole moment data were generated from the CP2K ab initio molecular dynamics (AIMD) simulations.

dotfiles

Jonathan Sick's dotfiles.

drive

Pull or push Google Drive files

epsilon_omega

MATLAB scripts to calculate correlation function from dipole moment vs time data, calculate frequency dependent dielectric function and produce a bunch of plots

ess

Git development branch

gvm

Go Version Manager

hybrid-perovskites

DFT optimised crystal structures of organometal hybrid halide perovskites, including CH3NH3PbI3 (MAPI)

molecular_modeling_scripts

Different scripts for molecular modelling related tasks

numpy-100

100 numpy exercises (with solutions)

numpy-ml

Machine learning, in numpy

oct-2014-1

projects

Random projects I happen to have written code for.

pyband

band plot using python matplotlib

pylada-light

A physics computational framework for python and ipython

pylada-polymorph-pathfinder

pyxtal

A code to generate crystal structure

reference

scripts

Various scripts used to maintain Fink, the web site and the binary distribution. They are not intended for use by the general public.

simanneal

Python module for Simulated Annealing optimization

tb_play

A play ground for PythTb, Kwant, Pybinding and Wannier90 👾, and MORE

thermo_pw

Ab-initio computation of material properties

w90_band

processing wannier90_hr.dat to band structures