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    23 repositories

    • ai2-kit

      Public
      A toolkit featured artificial intelligence × ab initio for computational chemistry research.
      workflowchemistryhpcslurmvasplammpscp2kmdanalysislaspdeepmd
      Python
      •
      MIT License
      •9•47•0•0•Updated Sep 30, 2024Sep 30, 2024

    • ai2-kit-doc

      Public
      Documentation of ai2-kit.
      Jupyter Notebook
      •0•0•0•1•Updated Sep 19, 2024Sep 19, 2024

    • chenggroup.github.io

      Public
      XMU Chenglab Wiki
      HTML
      •
      MIT License
      •29•72•4•0•Updated Sep 18, 2024Sep 18, 2024

    • dflow-galaxy

      Public
      A collection of workflows that are built with DFlow.
      Python
      •
      GNU Affero General Public License v3.0
      •3•11•0•0•Updated May 13, 2024May 13, 2024

    • jupyter-formily

      Public
      Build form in Jupyter with formily
      Jupyter Notebook
      •
      MIT License
      •2•4•0•1•Updated Dec 5, 2023Dec 5, 2023

    • ChecMatE

      Public
      Chemical Material Explorer
      Arc
      •2•0•0•0•Updated Oct 13, 2023Oct 13, 2023

    • libtensorflow_cc

      Public
      reusing workflows and images for GitHub Actions
      Shell
      •4•0•0•0•Updated May 15, 2023May 15, 2023

    • bc_example_jupyter

      Public
      Batch Connect - Example Jupyter Notebook Server
      HTML
      •
      MIT License
      •36•0•0•0•Updated May 5, 2023May 5, 2023

    • bc_osc_codeserver

      Public
      BETA - Batch Connect - OSC Code Server
      HTML
      •
      GNU General Public License v3.0
      •20•0•0•0•Updated Apr 28, 2023Apr 28, 2023

    • deepmd-kit

      Public
      A deep learning package for many-body potential energy representation and molecular dynamics
      C++
      •
      GNU Lesser General Public License v3.0
      •505•0•0•0•Updated Feb 14, 2023Feb 14, 2023

    • cc-companion

      Public
      A meta package that includes some common computational chemistry packages.
      0•0•0•0•Updated Jan 5, 2023Jan 5, 2023

    • new-comer-tutorial

      Public
      新生入学培训资料
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •14•16•0•0•Updated Oct 2, 2022Oct 2, 2022

    • airflow

      Public
      Apache Airflow - A platform to programmatically author, schedule, and monitor workflows
      Python
      •
      Apache License 2.0
      •14k•0•0•0•Updated May 18, 2022May 18, 2022

    • .github

      Public
      README Profile
      0•0•0•0•Updated Dec 30, 2021Dec 30, 2021

    • Test

      Public
      Practice git for undergraduates
      1•0•0•0•Updated Dec 22, 2021Dec 22, 2021

    • cp2k_tutorial

      Public
      repository to store the cp2k tutorial file, used for Cheng group only
      Shell
      •0•0•0•0•Updated Jul 8, 2021Jul 8, 2021

    • aiida-lammps

      Public
      LAMMPS plugin for AiiDA
      Python
      •
      MIT License
      •14•0•0•0•Updated Mar 9, 2021Mar 9, 2021

    • aiida-deepmd

      Public
      aiida plugin of deepmd
      Python
      •
      MIT License
      •1•0•0•0•Updated Sep 28, 2020Sep 28, 2020

    • aiida-cp2k

      Public
      The CP2K plugin for the AiiDA workflow and provenance engine.
      Python
      •
      MIT License
      •28•0•0•0•Updated Sep 17, 2020Sep 17, 2020

    • rcps-buildscripts

      Public
      Scripts to automate package builds on RC Platforms
      Shell
      •
      MIT License
      •27•0•0•0•Updated Jul 8, 2020Jul 8, 2020

    • dpdata

      Public
      Manipulating DeePMD-kit, VASP, LAMMPS data formats.
      Python
      •
      GNU Lesser General Public License v3.0
      •130•0•0•0•Updated Jun 5, 2020Jun 5, 2020

    • PaperReadingList

      Public
      0•0•0•0•Updated Apr 10, 2020Apr 10, 2020

    • oldwiki

      Public archive
      old version of chenglabwiki.github.io
      CSS
      •0•0•0•0•Updated Oct 30, 2019Oct 30, 2019