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    19 repositories

    • jobflow-remote

      Public
      jobflow-remote is a Python package to run jobflow workflows on remote resources.
      Python
      •
      Other
      •21•40•45•14•Updated May 29, 2026May 29, 2026

    • wetting-angle-kit

      Public
      Wetting-Angle-Kit: : a Python package to streamline the computation of wetting angles of nanoparticles in liquids
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•0•1•Updated May 29, 2026May 29, 2026

    • datalab

      Public
      datalab is a place to store experimental data and the connections between them.
      Python
      •
      MIT License
      •23•0•0•2•Updated May 28, 2026May 28, 2026

    • atomate2-turbomole

      Public
      Workflows for Turbomole
      Python
      •
      Other
      •0•4•1•10•Updated May 28, 2026May 28, 2026

    • qtoolkit

      Public
      Python
      •
      Other
      •5•12•9•1•Updated Apr 14, 2026Apr 14, 2026

    • jobflow_tutorial

      Public
      A Docker compose setup that generate an environment to test locally jobflow, jobflow-remote and atomate2
      Jupyter Notebook
      •
      MIT License
      •0•2•0•0•Updated May 15, 2025May 15, 2025

    • matminer

      Public
      Data mining for materials science
      HTML
      •
      Other
      •212•1•0•0•Updated Apr 14, 2025Apr 14, 2025

    • atomate2_cecam_school

      Public
      Jupyter Notebook
      •0•14•0•0•Updated Mar 19, 2025Mar 19, 2025

    • turbomoleio

      Public
      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.
      computational-chemistrymolecular-simulationquantum-chemistry
      computational-chemistrymolecular-simulationquantum-chemistrymolecular-modeling
      Python
      •
      GNU General Public License v3.0
      •10•21•12•6•Updated Jan 20, 2025Jan 20, 2025

    • atomate2-addon-template

      Public template
      A template for writing add-on namespace packages for atomate2
      Python
      •
      Other
      •0•1•1•2•Updated Dec 28, 2024Dec 28, 2024

    • modnet

      Public
      MODNet: a framework for machine learning materials properties
      Jupyter Notebook
      •
      MIT License
      •35•0•0•9•Updated Oct 30, 2024Oct 30, 2024

    • tensorflow

      Public
      An Open Source Machine Learning Framework for Everyone
      C++
      •
      Apache License 2.0
      •75k•0•0•0•Updated Oct 30, 2024Oct 30, 2024

    • pysisso

      Public archive
      Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.
      Python
      •
      Other
      •20•64•16•0•Updated Apr 24, 2024Apr 24, 2024

    • atomate2-lammps

      Public archive
      An add-on package for atomate2 that implements workflows for the LAMMPS molecular dynamics code.
      lammpsworkflows
      lammpsworkflows
      Python
      •
      Other
      •1•9•0•1•Updated Mar 14, 2024Mar 14, 2024

    • pymatgen

      Public
      Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for …
      Python
      •
      Other
      •954•0•0•0•Updated Feb 3, 2023Feb 3, 2023

    • atomate2

      Public
      atomate2 is a library of computational materials science workflows
      Python
      •
      Other
      •148•0•0•1•Updated Dec 19, 2022Dec 19, 2022

    • pymatgen-io-lammps

      Public
      Python
      •0•7•2•0•Updated Nov 24, 2022Nov 24, 2022

    • atomate

      Public
      atomate is a powerful software for computational materials science and contains pre-built workflows.
      Python
      •
      Other
      •176•0•0•0•Updated Sep 17, 2020Sep 17, 2020

    • abiflows

      Public
      High-throughput calculations with Abinit
      Python
      •
      Other
      •16•0•0•0•Updated May 29, 2020May 29, 2020
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