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fold2bloch-vasp

Unfolding the band structure of a supercell obtained with VASP

force_plotter

a program to plot forces on ions in VASP

fpte

The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not limited to stress-strain method for getting second order elastic tensors using DFT package VASP as well as, ab initio molecular dynamic method for temperature dependent elastic constatns. The package is free and open-source, available on Github.

gasp-python

Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.

gaspy

gb_code

A grain boundary generation code

generate_sqs

Generate Special Quasirandom Structures using ATAT framework.

getkspacecohp

A code to filter out further the k-dependent COHP based on a given pair of orbitals to be plotted.

graphene_bulk_nanoribbon_tightbinding

Nearest neighbor tight-binding estimation of band structures of bulk and nano-ribbon (Armchair and Zigzag) graphene.

gruneisen-formula

Calculate thermal expansion by using gruneisen formula, based on VASP and Phonopy.

handson-ml2

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.

how-to-report-record-open-circuit-voltages-in-lead-halide-perovskite-solar-cells

Script to determine the maximum achievable open circuit voltage of your solar cell from the real optical response of the device by evaluating your external quantum efficiency data. In addition, it calculates the non-radiative voltage losses and the corresponding external luminescence quantum efficiency.

iderx

Tools to organize, plot and extract information from VASP files for surface catalysis

imeall

Grain Boundary Database

introduction-to-programming-in-python

Notes, scripts and excercises to conducted studies at Wroclaw University of Technology in winter 2019/2020

introduction-to-python-for-data-sciences

Course of Introduction to Python for Data Sciences developed at Univ. Grenoble Alpes.

intromontecarlo

Introduction to classical Monte Carlo methods

iodata

A Python Library for Reading, Writing, and Converting Computational Chemistry File Formats

irrep

irvsp

to compute Irreducible Representations of electronic states in Vienna ab-initio Simulation Package (irvsp) -------------------- Please cite arXiv:2002.04032 when you use any code in this repository.

iterm2-color-schemes

Over 200 terminal color schemes/themes for iTerm/iTerm2. Includes ports to Terminal, Konsole, PuTTY, Xresources, XRDB, Remmina, Termite, XFCE, Tilda, FreeBSD VT, Terminator, Kitty, MobaXterm, LXTerminal, Microsoft's Windows Terminal, Visual Studio

j2suscep

jarvis

Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated framework for computational science using density functional theory, classical force-field/molecular dynamics and machine-learning.

jexchange

jexchange calculates exchange interactions among magnetic sites within the Heisenberg model.

kaldo

Anharmonic Lattice Dynamics

kg4vasp

Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP

kproj

KPROJ: A Band Unfolding Program

kp_tblg

A relaxed kp model of twisted bilayer graphene

kramers-kronig-transformation

Calculate the real part of the dielectric function from the imaginary part for vasp users

kurchin_cv

LaTeX/Python code for maintaining my CV; integrates with website code (see rkurchin.github.io repo)