Pinned Repositories
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.
sliutheory's Repositories
sliutheory/awesome-shell
A curated list of awesome command-line frameworks, toolkits, guides and gizmos. Inspired by awesome-php.
sliutheory/bandup
BandUP: Band Unfolding code for Plane-wave based calculations
sliutheory/calc-ir-spectra-from-lammps
This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
sliutheory/cif2vasp
Converts (most) CIF files to VASP's POSCAR format
sliutheory/datasharing
The Leek group guide to data sharing
sliutheory/debyer
programs for analysis of atomistic models.
sliutheory/dftfit
Interatomic potential creating using DFT training data.
sliutheory/DFTtoolbox
A toolbox for quickly build inputs and analyze results of DFT codes
sliutheory/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.
sliutheory/dotfiles
Jonathan Sick's dotfiles.
sliutheory/drive
Pull or push Google Drive files
sliutheory/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
sliutheory/ESS
Git development branch
sliutheory/gvm
Go Version Manager
sliutheory/Hybrid-perovskites
DFT optimised crystal structures of organometal hybrid halide perovskites, including CH3NH3PbI3 (MAPI)
sliutheory/molecular_modeling_scripts
Different scripts for molecular modelling related tasks
sliutheory/numpy-100
100 numpy exercises (with solutions)
sliutheory/numpy-ml
Machine learning, in numpy
sliutheory/Oct-2014-1
sliutheory/projects
Random projects I happen to have written code for.
sliutheory/pyband
band plot using python matplotlib
sliutheory/pylada-light
A physics computational framework for python and ipython
sliutheory/pylada-polymorph-pathfinder
sliutheory/PyXtal
A code to generate crystal structure
sliutheory/reference
sliutheory/scripts
Various scripts used to maintain Fink, the web site and the binary distribution. They are not intended for use by the general public.
sliutheory/simanneal
Python module for Simulated Annealing optimization
sliutheory/TB_play
A play ground for PythTb, Kwant, Pybinding and Wannier90 👾, and MORE
sliutheory/thermo_pw
Ab-initio computation of material properties
sliutheory/w90_band
processing wannier90_hr.dat to band structures