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abiflows

High-throughput calculations with Abinit

abinit

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.

abipy

Open-source library for analyzing the results produced by ABINIT

aiida-core

The official repository for the AiiDA code

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

casmcode

First-principles statistical mechanical software for the study of multi-component crystalline solids

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.

featuretools

automated feature engineering

fireworks

The Fireworks Workflow Management Repo.

jobflow

jobflow is a library for writing computational workflows.

maggma

MongoDB aggregation machine

matminer

data mining for Materials Science

matplotlib

matplotlib: plotting with Python

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.

networkx

Official NetworkX source code repository.

optimade

Specification of a common REST API for access to materials databases

optimade-python-tools

Tools for implementing and consuming OPTiMaDe APIs in Python

pseudo_dojo

Python framework for generating and validating pseudo potentials

pybench

Package for preforming benchmark calculations of abinitio codes

pymatgen

Python materials analysis library 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.

pyproject-flake8

pyproject-flake8 (pflake8), a monkey patching wrapper to connect flake8 with pyproject.toml configuration

turbomoleio