sliutheory's repositories
numpy-ml
Machine learning, in numpy
thermo_pw
Ab-initio computation of material properties
numpy-100
100 numpy exercises (with solutions)
pylada-light
A physics computational framework for python and ipython
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
PyXtal
A code to generate crystal structure
simanneal
Python module for Simulated Annealing optimization
pyband
band plot using python matplotlib
dftfit
Interatomic potential creating using DFT training data.
DFTtoolbox
A toolbox for quickly build inputs and analyze results of DFT codes
TB_play
A play ground for PythTb, Kwant, Pybinding and Wannier90 👾, and MORE
w90_band
processing wannier90_hr.dat to band structures
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.
calc-ir-spectra-from-lammps
This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
drive
Pull or push Google Drive files
gvm
Go Version Manager
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
Hybrid-perovskites
DFT optimised crystal structures of organometal hybrid halide perovskites, including CH3NH3PbI3 (MAPI)
ESS
Git development branch
projects
Random projects I happen to have written code for.
scripts
Various scripts used to maintain Fink, the web site and the binary distribution. They are not intended for use by the general public.
dotfiles
Jonathan Sick's dotfiles.
debyer
programs for analysis of atomistic models.
molecular_modeling_scripts
Different scripts for molecular modelling related tasks
datasharing
The Leek group guide to data sharing
cif2vasp
Converts (most) CIF files to VASP's POSCAR format