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@SCM-NV SCM - Software for Chemistry and Materials

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    12 repositories

    • PLAMS

      Public
      Python Library for Automating Molecular Simulations
      Python
      •
      Other
      •24•67•1•4•Updated Dec 20, 2024Dec 20, 2024

    • lammps

      Public
      Version of LAMMPS modified by SCM
      C++
      •
      GNU General Public License v2.0
      •1.7k•0•0•0•Updated Dec 10, 2024Dec 10, 2024

    • json-fortran

      Public
      A Modern Fortran JSON API
      Fortran
      •
      Other
      •85•0•0•0•Updated Jul 23, 2024Jul 23, 2024

    • ftl

      Public
      The Fortran Template Library
      fortrancontainerstemplates
      Fortran
      •
      GNU General Public License v3.0
      •13•113•7•1•Updated Jul 23, 2024Jul 23, 2024

    • nano-qmflows

      Public
      Package containing several workflows to compute molecular properties for nanomaterials
      sciencematerialschemistryphysicsquantum-chemistryscientific-workflowsnanomaterials
      Python
      •
      Apache License 2.0
      •11•10•8•5•Updated Jun 28, 2024Jun 28, 2024

    • pyZacros

      Public
      Python Library for Automating Zacros Simulations
      Python
      •
      Other
      •2•7•0•0•Updated Mar 28, 2024Mar 28, 2024

    • amspipe

      Public
      a library that implements the worker side of the AMS pipe protocol
      C++
      •
      MIT License
      •0•0•0•0•Updated Mar 15, 2024Mar 15, 2024

    • qmflows

      Public
      This library tackles the construction and efficient execution of computational chemistry workflows
      scienceautomationbioinformaticsmaterialschemistryquantum-mechanicspython-3scientific-workflows
      Python
      •
      Other
      •9•45•1•3•Updated Feb 1, 2024Feb 1, 2024

    • dftd3-lib

      Public
      Library version of S. Grimmes DFTD3 code.
      Fortran
      •
      Other
      •4•0•0•0•Updated Feb 11, 2019Feb 11, 2019

    • SPGL1_python_port

      Public
      Port of SPGL1 to python
      Python
      •
      GNU Lesser General Public License v2.1
      •29•1•0•0•Updated Feb 8, 2018Feb 8, 2018

    • qmflows_examples

      Public
      Computational chemistry workflow examples using the QMFlows package
      Python
      •
      Apache License 2.0
      •0•1•0•0•Updated Jan 30, 2018Jan 30, 2018

    • primme

      Public
      PReconditioned Iterative MultiMethod Eigensolver
      C
      •
      GNU Lesser General Public License v2.1
      •40•1•0•0•Updated May 24, 2016May 24, 2016