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    40 repositories

    • mopac

      Public
      Molecular Orbital PACkage
      Fortran
      •
      GNU Lesser General Public License v3.0
      •31•0•0•0•Updated Oct 23, 2024Oct 23, 2024

    • MDI_Library

      Public
      A library that enables code interoperability via the MolSSI Driver Interface.
      C
      •
      BSD 3-Clause "New" or "Revised" License
      •12•33•10•2•Updated Oct 22, 2024Oct 22, 2024

    • tinker9

      Public
      Tinker9: Next Generation of Tinker with GPU Support
      C++
      •
      Other
      •28•0•0•0•Updated Oct 17, 2024Oct 17, 2024

    • MDI_Tinker9

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•0•0•Updated Oct 17, 2024Oct 17, 2024

    • MDI_Mechanic

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •4•0•0•0•Updated Oct 7, 2024Oct 7, 2024

    • MDI_psi4

      Public
      Dockerfile
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Aug 28, 2024Aug 28, 2024

    • Tinker

      Public
      Tinker: Software Tools for Molecular Design
      Fortran
      •
      Other
      •62•3•0•0•Updated Aug 17, 2024Aug 17, 2024

    • MDI_Driver_Cookiecutter

      Public
      Cookiecutter for creating MDI Drivers
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•1•0•Updated Jun 11, 2024Jun 11, 2024

    • mdi-ani-workshop

      Public
      Python
      •2•2•0•0•Updated May 16, 2024May 16, 2024

    • ani-driver-tutorial

      Public
      Sphinx tutorial for SETCA 2024
      Python
      •1•0•0•0•Updated May 16, 2024May 16, 2024

    • MDI_AIMD_Driver_container

      Public
      A container for the proof-of-concept AIMD MDI driver
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Apr 19, 2024Apr 19, 2024

    • MDI_lammps

      Public
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •2•0•0•1•Updated Apr 4, 2024Apr 4, 2024

    • MDI_AIMD_Driver

      Public
      Example Ab Initio Molecular Dynamics (AIMD) Driver for MDI
      HTML
      •
      BSD 3-Clause "New" or "Revised" License
      •2•0•0•1•Updated Mar 22, 2024Mar 22, 2024

    • MDI_MOPAC

      Public
      MDI Mechanic repo for MOPAC
      Dockerfile
      •
      BSD 3-Clause "New" or "Revised" License
      •2•0•0•0•Updated Mar 22, 2024Mar 22, 2024

    • MDI_QE

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Feb 13, 2024Feb 13, 2024

    • q-e

      Public
      Mirror of the Quantum ESPRESSO repository
      Fortran
      •
      GNU General Public License v2.0
      •281•0•0•0•Updated Feb 13, 2024Feb 13, 2024

    • ELECTRIC_container

      Public
      MDI Mechanic repository for ELECTRIC
      Dockerfile
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Oct 16, 2023Oct 16, 2023

    • MDI_QCEngine

      Public
      MDI Mechanic report for QCEngine
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Sep 15, 2023Sep 15, 2023

    • MDI_OpenMM_Plugin

      Public
      OpenMM plugin that enables OpenMM to run as an MDI engine
      C++
      •0•1•0•0•Updated Sep 13, 2023Sep 13, 2023

    • lammps

      Public
      Public development project of the LAMMPS MD software package
      C++
      •
      GNU General Public License v2.0
      •1.7k•0•1•1•Updated Sep 4, 2023Sep 4, 2023

    • MDI_GAMESS

      Public
      Python
      •0•0•0•0•Updated Oct 12, 2022Oct 12, 2022

    • dftbplus_mdiwrapper

      Public
      MDI Wrapper for DFTB+
      HTML
      •
      BSD 3-Clause "New" or "Revised" License
      •2•0•0•1•Updated Jul 11, 2022Jul 11, 2022

    • dftbplus_container

      Public
      MDI Mechanic repo for DFTB+
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•0•0•Updated Jun 7, 2022Jun 7, 2022

    • MDI_GCMC

      Public
      Dockerfile
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Jun 1, 2022Jun 1, 2022

    • MDI_Tinker

      Public
      Tinker MDI report
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated May 2, 2022May 2, 2022

    • MDI_Library_container

      Public
      MDI Mechanic container for the MDI Library
      Dockerfile
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Apr 12, 2022Apr 12, 2022

    • MDI_INQ

      Public
      MDI Mechanic report repo for INQ
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Mar 29, 2022Mar 29, 2022

    • dftbplus

      Public
      DFTB+ general package for performing fast atomistic simulations
      Fortran
      •
      Other
      •166•0•0•0•Updated Mar 16, 2022Mar 16, 2022

    • MDI_Docker

      Public
      Repository for running / developing the MDI Library within a Docker environment
      Dockerfile
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Mar 14, 2022Mar 14, 2022

    • MDI_MC_Demo

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•0•0•Updated Jun 16, 2021Jun 16, 2021