atomate2 is a library of computational materials science workflows

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

Monty, Mongo tinified. MongoDB implemented in Python !

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 i…

MongoDB aggregation machine

jobflow is a library for writing computational workflows.

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.

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

Open-source library for analyzing the results produced by ABINIT

This add-on to pymatgen provides tools for analyzing diffusion in materials.

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Crystal Toolkit is an interactive web app that allows you to import, view, analyze and transform crystal structures and molecules, including a suite of reusable web components to make your own mate…

Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.

A Slurm cluster using docker-compose

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

MODNet: a framework for machine learning materials properties

A code to generate atomic structure with symmetry

A repository for the implementation of common workflow interfaces across materials-science codes and plugins

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

The Fireworks Workflow Management Repo.

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

A Python module for controlling interactive programs in a pseudo-terminal

Visualise lattice vibrations

Python framework for generating and validating pseudo potentials

Blender extensions for illustrations of phonons