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    22 repositories

    • mrchem

      Public
      MultiResolution Chemistry
      pythonc-plus-pluschemistryphysicsdensity-functional-theorycomputational-chemistrymultiwavelets
      C++
      •
      GNU Lesser General Public License v3.0
      •21•30•20•7•Updated Nov 27, 2024Nov 27, 2024

    • nmqc-2025

      Public
      HTML
      •
      Creative Commons Attribution 4.0 International
      •1•0•0•0•Updated Oct 28, 2024Oct 28, 2024

    • mrcpp

      Public
      MultiResolution Computation Program Package
      c-plus-plusmathematicsnumerical-computationmultiwavelets
      C++
      •
      GNU Lesser General Public License v3.0
      •19•12•13•3•Updated Oct 21, 2024Oct 21, 2024

    • vampyr

      Public
      Very Accurate Multiresolution Python Routines
      mathematicsnumerical-computationpybind11multiwaveletspython
      Python
      •
      GNU Lesser General Public License v3.0
      •10•8•7•3•Updated Jun 6, 2024Jun 6, 2024

    • ReMRChem

      Public
      Python relativistic implementation
      Python
      •
      MIT License
      •3•3•1•4•Updated May 6, 2024May 6, 2024

    • vampyr-coven

      Public
      Jupyter Notebook
      •
      Creative Commons Attribution 4.0 International
      •2•1•0•0•Updated Mar 27, 2024Mar 27, 2024

    • metamr

      Public
      Meta-stuff for the MR family
      Shell
      •
      MIT License
      •1•0•1•0•Updated Feb 6, 2024Feb 6, 2024

    • math-tutorial-NMQC

      Public
      tutorial for the NMQC conference
      Jupyter Notebook
      •
      Creative Commons Attribution 4.0 International
      •5•0•0•0•Updated Aug 21, 2023Aug 21, 2023

    • QCEngine

      Public
      Quantum chemistry program executor and IO standardizer (QCSchema).
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •81•0•0•0•Updated Aug 14, 2023Aug 14, 2023

    • nmqc-2023

      Public
      HTML
      •
      Creative Commons Attribution 4.0 International
      •2•0•0•0•Updated Jun 7, 2023Jun 7, 2023

    • multiwavelet-tutorial

      Public
      Jupyter Notebook
      •
      Creative Commons Attribution 4.0 International
      •5•3•0•0•Updated Jun 6, 2023Jun 6, 2023

    • libxc

      Public
      Library of exchange-correlation functionals for density-functional theory. Please note that this is a mirror of https://gitlab.com/libxc/libxc.
      C
      •
      Mozilla Public License 2.0
      •11•0•0•0•Updated Feb 10, 2023Feb 10, 2023

    • vampyr-1

      Public
      Very Accurate Multiresolution Python Routines
      Python
      •
      GNU Lesser General Public License v3.0
      •10•0•0•0•Updated Jan 27, 2023Jan 27, 2023

    • mrchemsoft.github.io

      Public
      Homepage of MRChemSoft
      Nix
      •
      MIT License
      •0•0•0•0•Updated Dec 30, 2022Dec 30, 2022

    • mrchem-gui

      Public
      Graphical front-end for MRChem
      Python
      •
      Mozilla Public License 2.0
      •1•0•0•1•Updated Jun 22, 2022Jun 22, 2022

    • mrchem-examples

      Public
      Collection of MRChem input files and geometries
      Shell
      •
      Creative Commons Zero v1.0 Universal
      •1•0•0•0•Updated Mar 22, 2022Mar 22, 2022

    • Kinetic-energy-free-HF

      Public
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Mar 15, 2022Mar 15, 2022

    • mrchem-singularity

      Public
      Hosting recipes for Singularity Hub
      Roff
      •
      Mozilla Public License 2.0
      •1•1•0•0•Updated Jan 5, 2022Jan 5, 2022

    • mrchem-benchmark

      Public
      Parallel benchmark calculations for the MRChem program
      VBA
      •2•1•0•0•Updated Feb 9, 2021Feb 9, 2021

    • QCElemental

      Public
      Periodic table, physical constants, and molecule parsing for quantum chemistry.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •70•0•0•0•Updated Sep 9, 2020Sep 9, 2020

    • mw_data

      Public
      Datafiles from mrcpp converted to source files
      C++
      •0•0•2•0•Updated Nov 4, 2019Nov 4, 2019

    • mrchem-doc

      Public
      Redirection of old documentation page
      MIT License
      •0•0•0•0•Updated Nov 7, 2017Nov 7, 2017