matk86

MatMiner

data mining for Materials Science

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.

cs231n

Stanford cs231n(Convolutional Neural Networks for Visual Recognition) assignment solutions

GASP-python

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

handson-ml

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

MPInterfaces

Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents) using VASP, VASPsol and materialsproject tools

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

cori-tf-distributed-examples

Scripts/Benchmarks for Running Tensorflow Distributed on Cori

ctrn

custodian

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

dealii

The development repository for the deal.II finite element library.

drake

A planning, control, and analysis toolbox for nonlinear dynamical systems. More info at

emacs-solidity

The official solidity-mode for EMACS

fireworks

The Fireworks Workflow Management Repo.

fish-finder

flamyngo

Flask frontend for MongoDB

intro_to_algos

message_counter

models

Models built with TensorFlow

mpi4py-examples

mpi4py examples

NNxas

Occupation-matrix-control-in-VASP

Occupation matrix control modification VASP

phonopy

Phonon code

ProjectQ

ProjectQ: An open source software framework for quantum computing

pymatgen-db

Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the creation of Materials Project-style databases for management of materials data.

tcs

Book in preparation: introduction to theoretical computer science

TensorMol

Tensorflow + Molecules = TensorMol

thw_parallel_python

Tutorial on parallel Python for THW, Berkeley

xraylarch

Larch: X-ray Analysis for Synchrotron Applications using Python

xrayutilities

xrayutilities - a package with useful scripts for X-ray diffraction physicists