gpetretto

abiflows

High-throughput calculations with Abinit

abipy

Open-source library for analyzing the results produced by ABINIT

aiida-abinit

aiida-common-workflows

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

ascii-phonons

Blender extensions for illustrations of phonons

atomate

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

atomate2

atomate2 is a library of computational materials science workflows

biowf

convegence_ph_metals

crystaltoolkit

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 materials science web apps. Project led by @mkhorton.

custodian

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

emmet

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

fireworks

The Fireworks Workflow Management Repo.

GASP-python

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

jobflow

jobflow is a library for writing computational workflows.

m3gnet

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

maggma

MongoDB aggregation machine

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

modnet

MODNet: a framework for machine learning materials properties

monty

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.

pexpect

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

phononwebsite

Visualise lattice vibrations

pseudo_dojo

Python framework for generating and validating pseudo potentials

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-analysis-diffusion

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

pythontest

private python function test

PyXtal

A code to generate atomic structure with symmetry

qtoolkit

slurm-docker-cluster

A Slurm cluster using docker-compose

turbomoleio

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.