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academic-kickstart

Easily create a beautiful website using Academic and Hugo

altynbekm.github.io

custodian

A simple, robust and flexible just-in-time job management framework in Python.

datablog

datasciencecoursera

datasharing

The Leek group guide to data sharing

ds-cheatsheets

List of Data Science Cheatsheets to rule the world

fireworks

The Fireworks Workflow Management Repo.

gdis

A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures

intro_to_deep_learning

Deep Learning tutorial and walk thru

lammps

Public/backup repository of the LAMMPS MD software package

ml-book

mlp

mpinterfaces

Python package that enables high throughput analysis of interfaces(ligands/solvent/hetero-structures) using VASP, VASPsol and materialsproject tools

phase-diagram

Calculates the available elemental chemical potentials for multicomponent complex oxides such as InGaZnO4.

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

qmpy

A suite of computational materials science tools.

scipysuperpack

Recent builds of Numpy, Scipy, Matplotlib, iPython and PyMC for OSX

siesta

Collection of scripts for SIESTA implementation of the Density Functional Theory.

vasp-matlab

Scripts for creating, reading, visualizing, analyzing data, etc for files for DFT calculations using VASP.

vasp-utilities

A collection of command line utilities for manipulating VASP input / outpu

vaspsol

Solvation model for the plane wave DFT code VASP http://vaspsol.mse.ufl.edu/

vasptest

A test suite for the VASP electronic structure code

vasputil

Command-line utilities and Python libraries designed to make life with VASP easier