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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 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 54 repositories
  • 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 Jun 4, 2024
  • diffusivity_step Public

    A step in SEAMM for calculating diffusion coefficients from molecular dynamics

    Python 0 BSD-3-Clause 0 0 0 Updated Jun 3, 2024
  • thermal_conductivity Public

    SEAMM step for calculating thermal conductivity

    Python 0 BSD-3-Clause 0 0 0 Updated Jun 3, 2024
  • 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 results of their calculations (jobs), keep track of their simulation procedures (flowcharts), and group their jobs into projects.

    HTML 3 BSD-3-Clause 4 8 0 Updated Jun 2, 2024
  • seamm_datastore Public

    Database models for the seamm data store

    Python 1 BSD-3-Clause 1 1 0 Updated Jun 2, 2024
  • devops Public

    Tools for building, testing, and deploying SEAMM

    Makefile 1 BSD-3-Clause 0 0 0 Updated Jun 2, 2024
  • gaussian_step Public

    A SEAMM plug-in for the Gaussian quantum chemistry program

    Python 0 BSD-3-Clause 1 0 0 Updated May 31, 2024
  • seamm Public

    The core of the SEAMM environment and graphical interface.

    Python 12 LGPL-3.0 3 1 0 Updated May 28, 2024
  • psi4_step Public

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

    Python 3 BSD-3-Clause 1 0 0 Updated May 23, 2024
  • seamm_dashboard_client Public

    A client for the RESTful API of the SEAMM Dashboard

    Python 0 BSD-3-Clause 0 0 0 Updated May 23, 2024
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