matgenix Goto Github PK

abiflows

High-throughput calculations with Abinit

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

atomate2-addon-template

A template for writing add-on namespace packages for atomate2

atomate2-lammps

An add-on package for atomate2 that implements workflows for the LAMMPS molecular dynamics code.

atomate2-turbomole

Workflows for Turbomole

datalab

datalab is a place to store experimental data and the connections between them.

jobflow-remote

jobflow-remote is a Python package to run jobflow workflows on remote resources.

matminer

Data mining for materials science

modnet

MODNet: a framework for machine learning materials properties

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-io-lammps

pysisso

Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.

qtoolkit

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.