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@molssi-seamm

MolSSI SEAMM

Simulation Environment for Atomistic and Molecular Modeling

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  1. seamm seamm Public

    The core of the SEAMM environment and graphical interface.

    Python 12 2

  2. seamm-cookiecutter seamm-cookiecutter Public

    A cookiecutter template for a plugin for SEAMM Flowcharts

    Python 2 1

  3. seamm_dashboard seamm_dashboard Public

    This is a web dashboard to be used with MolSSI's [Simulation Environment for Atomistic and Molecular Modeling](https://molssi-seamm.github.io) (SEAMM). This dashboard will allow users to view resul…

    HTML 3 4

  4. seamm_widgets seamm_widgets Public

    Custom widgets to support the MolSSI Framework

    Python 2 2

  5. molsystem molsystem Public

    Molsystem provides a general class for handling molecular and periodic systems

    Python 4 2

  6. devops devops Public

    Tools for building, testing, and deploying SEAMM

    Makefile 1

Repositories

Showing 10 of 60 repositories
  • seamm_packaging Public

    Tools to create the SEAMM package as Conda environments and as Docker images

    molssi-seamm/seamm_packaging’s past year of commit activity
    Python 0 BSD-3-Clause 0 0 0 Updated Mar 19, 2025
  • forcefield_step Public

    A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.

    molssi-seamm/forcefield_step’s past year of commit activity
    Python 0 BSD-3-Clause 2 1 0 Updated Mar 18, 2025
  • lammps_step Public

    A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.

    molssi-seamm/lammps_step’s past year of commit activity
    Python 2 1 0 0 Updated Mar 17, 2025
  • seamm_ff_util Public

    Read and write forcefields, assigns them to molecules, and create energy expressions.

    molssi-seamm/seamm_ff_util’s past year of commit activity
    Python 0 BSD-3-Clause 1 0 0 Updated Mar 16, 2025
  • molsystem Public

    Molsystem provides a general class for handling molecular and periodic systems

    molssi-seamm/molsystem’s past year of commit activity
    Python 4 LGPL-3.0 2 3 0 Updated Mar 16, 2025
  • seamm_installer Public

    The installer/updater for MolSSI SEAMM

    molssi-seamm/seamm_installer’s past year of commit activity
    Python 0 BSD-3-Clause 1 0 1 Updated Mar 11, 2025
  • torchani_step Public

    A SEAMM plugin for TorchANI, an ML model reproducing DFT and CC results

    molssi-seamm/torchani_step’s past year of commit activity
    Python 0 BSD-3-Clause 0 0 0 Updated Mar 10, 2025
  • packmol_step Public

    A SEAMM plug-in for building periodic boxes of fluid using Packmol

    molssi-seamm/packmol_step’s past year of commit activity
    Python 1 BSD-3-Clause 1 0 0 Updated Mar 9, 2025
  • psi4_step Public

    A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.

    molssi-seamm/psi4_step’s past year of commit activity
    Python 4 BSD-3-Clause 1 0 0 Updated Mar 9, 2025
  • dftbplus_step Public

    A plug-in for DFTB+ in a SEAMM flowchart

    molssi-seamm/dftbplus_step’s past year of commit activity
    Python 1 BSD-3-Clause 2 0 0 Updated Mar 7, 2025
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