xhqu1981

custodian

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

DataCrunching

The drug screening effort relies on a number of data transformation steps as well as a bunch of calculations. This repo collects basic scripts that can be used to be accomplish these steps. At some point these scripts might mature to a point where they might find a better home in other repo in this organization.

fireworks

The Fireworks Workflow Management Repo.

isstools

MPenv

create a virtual environment for running FireWorks within Materials Project

MPWorks

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

plotly.py

The interactive graphing library for Python (includes Plotly Express) :sparkles:

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.

RankAAE

Cluster spectra with coarse grain constraint and disentangle chemical information automatically.

rubicon

Workflow for Electrolyte Genome Project.

xas

Calculation tools for X-ray absorption spectroscopy at NSLS-II

xtb

Semiempirical Extended Tight-Binding Program Package