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    47 repositories

    • MinerU

      Public
      A high-quality tool for convert PDF to Markdown and JSON.一站式开源高质量数据提取工具，将PDF转换成Markdown和JSON格式。
      Python
      •
      GNU Affero General Public License v3.0
      •1.6k•0•0•0•Updated Nov 17, 2024Nov 17, 2024

    • tdep

      Public
      The Temperature Dependent Effective Potentials (TDEP) code
      Fortran
      •
      MIT License
      •23•0•0•0•Updated Jul 10, 2024Jul 10, 2024

    • DeltaSpin

      Public
      Self-adaptive spin constraint method based on cDFT, embedd in VASP
      Shell
      •
      BSD 3-Clause "New" or "Revised" License
      •5•0•0•0•Updated Apr 8, 2023Apr 8, 2023

    • pyGWBSE

      Public
      python workflow for GW-BSE calculation
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •11•0•0•0•Updated Feb 15, 2023Feb 15, 2023

    • cp2kdata

      Public
      cp2k postprocessing tools
      Python
      •
      GNU Lesser General Public License v3.0
      •19•0•0•0•Updated Oct 20, 2022Oct 20, 2022

    • phonopy

      Public
      Phonon code
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •224•0•0•0•Updated Oct 5, 2022Oct 5, 2022

    • taichi

      Public
      Productive & portable high-performance programming in Python.
      C++
      •
      Apache License 2.0
      •2.3k•0•0•0•Updated Sep 29, 2022Sep 29, 2022

    • wannier90

      Public
      Official repository of the Wannier90 code
      Fortran
      •
      GNU General Public License v2.0
      •143•0•0•0•Updated Sep 20, 2022Sep 20, 2022

    • alamode

      Public
      Ab initio simulator for thermal transport and lattice anharmonicity
      C++
      •
      MIT License
      •54•0•0•0•Updated Aug 18, 2022Aug 18, 2022

    • wannier_tools

      Public
      WannierTools: An open-source software package for novel topological materials. Full documentation:
      Fortran
      •
      GNU General Public License v3.0
      •142•0•0•0•Updated Aug 17, 2022Aug 17, 2022

    • DFTK.jl

      Public
      Density-functional toolkit
      Julia
      •
      MIT License
      •89•0•0•0•Updated Jul 13, 2022Jul 13, 2022

    • i-pi

      Public
      i-PI: a universal force engine
      Python
      •115•0•0•0•Updated Jul 7, 2022Jul 7, 2022

    • FFTW.jl

      Public
      Julia bindings to the FFTW library for fast Fourier transforms
      Julia
      •
      MIT License
      •55•0•0•0•Updated Jun 21, 2022Jun 21, 2022

    • cp2k

      Public
      Quantum chemistry and solid state physics software package
      Fortran
      •
      GNU General Public License v2.0
      •390•0•0•0•Updated May 31, 2022May 31, 2022

    • chenggroup.github.io

      Public
      XMU Chenglab Wiki
      CSS
      •
      MIT License
      •30•0•0•0•Updated May 13, 2022May 13, 2022

    • ONCVPSP_LDA

      Public
      Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
      Python
      •43•0•0•0•Updated Apr 14, 2022Apr 14, 2022

    • Zhuyonghao_public

      Public
      Sharing the codes
      Python
      •
      GNU General Public License v3.0
      •5•2•0•0•Updated Apr 8, 2022Apr 8, 2022

    • PWDFT.jl

      Public
      Plane wave density functional theory using Julia programming language
      Julia
      •23•0•0•0•Updated Mar 16, 2022Mar 16, 2022

    • elphbolt

      Public
      A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.
      Fortran
      •
      GNU General Public License v3.0
      •26•0•0•0•Updated Feb 11, 2022Feb 11, 2022

    • mudslide

      Public
      Python implementation of Tully's Fewest Switches Surface Hopping
      Python
      •
      MIT License
      •19•0•0•0•Updated Feb 4, 2022Feb 4, 2022

    • Yao.jl

      Public
      Extensible, Efficient Quantum Algorithm Design for Humans.
      Julia
      •
      Other
      •123•0•0•0•Updated Jan 14, 2022Jan 14, 2022

    • Statistic-for-MD

      Public
      Statistic for MD
      Python
      •0•1•0•0•Updated Jan 11, 2022Jan 11, 2022

    • libint

      Public
      Libint: high-performance library for computing Gaussian integrals in quantum mechanics
      C++
      •
      Other
      •98•0•0•0•Updated Jan 9, 2022Jan 9, 2022

    • JuliaBasics

      Public
      The open source version of book `Julia Programming Basics`
      77•0•0•0•Updated Jan 5, 2022Jan 5, 2022

    • nano-qmflows

      Public
      Package containing several workflows to compute molecular properties for nanomaterials
      Python
      •
      Apache License 2.0
      •11•0•0•0•Updated Nov 17, 2021Nov 17, 2021

    • abinit

      Public
      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.
      Fortran
      •
      GNU General Public License v3.0
      •93•0•0•0•Updated Nov 9, 2021Nov 9, 2021

    • pawpyseed

      Public
      Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
      C
      •
      BSD 3-Clause "New" or "Revised" License
      •11•0•0•0•Updated Nov 2, 2021Nov 2, 2021

    • Perturbo.jl

      Public
      Post-Processing tools for Perturbo code.
      Julia
      •
      MIT License
      •1•0•0•0•Updated Oct 10, 2021Oct 10, 2021

    • Tutorials_Libra

      Public
      Tutorials showcasing various capabilities of Libra
      Jupyter Notebook
      •
      Creative Commons Zero v1.0 Universal
      •19•0•0•0•Updated Aug 23, 2021Aug 23, 2021

    • q-e

      Public
      Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
      Fortran
      •
      GNU General Public License v2.0
      •281•0•0•0•Updated Jul 19, 2021Jul 19, 2021