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@SCM-NV SCM - Software for Chemistry and Materials

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    14 repositories

    • PLAMS

      Public
      Python Library for Automating Molecular Simulations
      Python
      •
      Other
      •29•91•2•2•Updated Jul 13, 2026Jul 13, 2026

    • pyZacros

      Public
      Python Library for Automating Zacros Simulations
      Python
      •
      Other
      •4•8•0•0•Updated Jul 7, 2026Jul 7, 2026

    • ams-ideas-in-action

      Public
      Executable notebooks for running AMS calculations and exploring literature-inspired computational chemistry and materials science workflows
      Jupyter Notebook
      •
      MIT License
      •0•1•0•0•Updated Jun 4, 2026Jun 4, 2026

    • infretis

      Public
      A python library for replica exchange transition interface sampling with infinite swaps
      Python
      •
      MIT License
      •17•0•0•0•Updated Apr 8, 2026Apr 8, 2026

    • json-fortran

      Public
      A Modern Fortran JSON API
      Fortran
      •
      Other
      •96•0•0•0•Updated Apr 7, 2026Apr 7, 2026

    • ftl

      Public
      The Fortran Template Library
      fortrancontainerstemplates
      fortrancontainerstemplates
      Fortran
      •
      GNU General Public License v3.0
      •13•119•5•1•Updated Feb 11, 2026Feb 11, 2026

    • amspipe

      Public
      a library that implements the worker side of the AMS pipe protocol
      C++
      •
      MIT License
      •0•0•0•0•Updated Jun 17, 2025Jun 17, 2025

    • lammps

      Public
      Version of LAMMPS modified by SCM
      C++
      •
      GNU General Public License v2.0
      •2k•0•0•0•Updated Mar 27, 2025Mar 27, 2025

    • nano-qmflows

      Public
      Package containing several workflows to compute molecular properties for nanomaterials
      sciencematerialschemistry
      sciencematerialschemistryphysicsquantum-chemistryscientific-workflowsnanomaterials
      Python
      •
      Apache License 2.0
      •11•12•8•5•Updated Jun 28, 2024Jun 28, 2024

    • qmflows

      Public
      This library tackles the construction and efficient execution of computational chemistry workflows
      scienceautomationbioinformatics
      scienceautomationbioinformaticsmaterialschemistryquantum-mechanicspython-3scientific-workflows
      Python
      •
      Other
      •10•54•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
      •30•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
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