kcantosh's repositories
atpos
quick code for permutations of atom positions for a many-atom system input in PWscf
berkeleygw-scripts
Set of input templates and shell scripts to run an elecltronic bandstructure calculation with BerkeleyGW from scratch
EMT
Calculate simple semiconductor properties from effective mass theory using python
inter_vasp
Inter_vasp is a utility program for preparing and analysing periodic DFT calculations.
ising-monte-carlo
Statistical Mechanics 2D Ising Model Simulations
MaterialsPES
A set of Python scripts for generating a potential energy surface (PES) for the shearing of a material using the PWSCF program within Quantum ESPRESSO. It does this by defining two slabs in the simulation cell and calculates the energy of a grid of points representing one slab moving relative to the other. The outputs from PWSCF are read and converted into a format gnuplot can read to make a graphic representing the PES.
ml-qe-project
dft & machine learning for materials characterization
phonopy_vasp
This is a bash script which enable us to calculate forces of displacemented crystal structure made by Phonopy using VASP code. It's tested on a Linux cluster system.
Project1_DFTU
Project #1: DFT+U Universal Input File Generation Scheme for Quantum Espresso v.5.0.1
scientific-python-lectures
Lectures on scientific computing with python, as IPython notebooks.
VASP-Matlab
Scripts for creating, reading, visualizing, analyzing data, etc for files for DFT calculations using VASP.
VASPmanager
Tool for managing VASP calculations on a PBS based cluster