nicheal Goto Github PK

00_workspace

my script

catmap

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

charged-defects

charged defect analysis

clusterscripts

shell, python, and fortran scripts that I use on nersc and lbl clusters

dft-course

Course repository for 06-640 - Molecular simulation

dichalcogenides

Python analysis code for dichalcogenide systems.

embsiesta

Embedding Electrodynamics Based on Siesta Package

fireworks-vasp

Vasp plugin for fireworks utilizing Fireworks, Custodian and Pymatgen for running High-throughput VASP calculations

gb_code

grupy

Python module I used in graduate school for analyzing data from quantum mechanical simulations

macrodensity

Analyse VASP density & potential grids using python

pyxaid-code

The main branch of the Pyxaid code

pyxaid2

quantum-espresso

Personal fork of [Quantum Espresso](http://www.quantum-espresso.org/)

rutile-oer

Supporting information data files for manuscript "A linear response, DFT+U study of trends in the oxygen evolution activity of transition metal rutile dioxides" by Zhongnan Xu, Jan Rossmeisl, John R. Kitchin

self-consistent-quasiharmonic-approximation-method

An efficient ab-initio quasiharmonic method for thermodynamic properties of solids

testonlinexam

django在线考试系统

twod_materials

High throughput workflow tools for characterizing 2D materials in VASP.

workshop-2016

Assets for the Materials Project workshop in Aug 2016