montoyjh Goto Github PK

1783-01-01-paris

ase-espresso

ase interface for Quantum Espresso

atomate

cardboard

Dashboard for managing puzzles and tracking status during a puzzle hunt

catmap

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

chemview

The new generation molecular viewer for IPython notebook

computational-chemistry-software-development

Best practices for developing molecular modeling software

crystaltoolkit

Crystal Toolkit is an interactive web app that allows you to import, view, analyze and transform crystal structures and molecules. It is also a suite of ready-made UI components to render Materials Project data using the Dash framework from Plotly.

cubmongo

Use Cubism.js for time-series visualization of updates to multiple MongoDB collections

custodian

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

dft_in_one_hour

Translation of Mikael Kuisma's DFT in one hour on YouTube into python

emmet

Be a master builder of databases of material properties. Avoid the Kragle.

fantasy_academia

fireworks

The Fireworks Workflow Management Repo.

hori

Hori package for electrochemical thermodynamics and free energy diagrams

maggma

MongoDB aggregation machine

materials.sh

materials.sh

matgenb

Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

matminer

data mining for Materials Science

matminer_examples

A repo of examples for the matminer (https://github.com/hackingmaterials/matminer) code

mpenv

create a virtual environment for running FireWorks within Materials Project

mpworks

merges pymatgen, custodian, and FireWorks into a custom workflow for Materials Project

personal

personal_notebooks

A repo for random notebooks I've created for various educational and fun purposes

pillow

Pillow is the "friendly" PIL fork

postdoc_challenge

code for postdoc programming challenge

propjockey

Spinning property workflows. Taking requests.

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.

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.

python-citrination-client

Reference implementation in python for Citrination api