Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.

This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transparent support for zipped files etc.

Statistical data visualization in Python

Python-based API-Wrapper to access Scopus

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

Data mining for materials science

Workflow for Electrolyte Genome Project.

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

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 managemen…

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

The Fireworks Workflow Management Repo.

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …