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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 11 3

  2. seamm-cookiecutter seamm-cookiecutter Public

    A cookiecutter template for a plugin for SEAMM Flowcharts

    Python 1 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 3

  5. molsystem molsystem Public

    Molsystem provides a general class for handling molecular and periodic systems

    Python 3 3

  6. devops devops Public

    Tools for building, testing, and deploying SEAMM

    Makefile 1

Repositories

Showing 10 of 53 repositories
  • torchani_step Public

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

    Python 0 BSD-3-Clause 0 0 0 Updated May 12, 2024
  • seamm_packaging Public

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

    Python 0 BSD-3-Clause 0 0 0 Updated May 12, 2024
  • devops Public

    Tools for building, testing, and deploying SEAMM

    Makefile 1 BSD-3-Clause 0 0 0 Updated May 12, 2024
  • gaussian_step Public

    A SEAMM plug-in for the Gaussian quantum chemistry program

    Python 0 BSD-3-Clause 1 0 0 Updated May 9, 2024
  • molsystem Public

    Molsystem provides a general class for handling molecular and periodic systems

    Python 3 LGPL-3.0 3 2 0 Updated May 8, 2024
  • quickmin_step Public

    A SEAMM plug-in for simple, quick minimization

    Python 2 BSD-3-Clause 0 0 0 Updated May 7, 2024
  • seamm Public

    The core of the SEAMM environment and graphical interface.

    Python 11 LGPL-3.0 3 1 0 Updated May 3, 2024
  • seamm_widgets Public

    Custom widgets to support the MolSSI Framework

    Python 2 BSD-3-Clause 3 0 0 Updated May 1, 2024
  • seamm_util Public

    Utility classes and functions that support other MolSSI tools

    Python 1 3 1 0 Updated Apr 30, 2024
  • seamm_exec Public

    Classes to execute background codes for SEAMM

    Python 0 BSD-3-Clause 1 0 0 Updated Apr 25, 2024

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