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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 17 2

  2. seamm-cookiecutter seamm-cookiecutter Public

    A cookiecutter template for a plugin for SEAMM Flowcharts

    Python 2 1

  3. molsystem molsystem Public

    Molsystem provides a general class for handling molecular and periodic systems

    Python 5 3

  4. devops devops Public

    Tools for building, testing, and deploying SEAMM

    Makefile 1

Repositories

Showing 10 of 86 repositories
  • mbe_step Public

    A SEAMM plug-in for many-body expansion (MBE) corrections for periodic cells and clusters

    molssi-seamm/mbe_step's past year of commit activity
    Python 0 BSD-3-Clause 0 1 0 Updated Oct 23, 2026
  • seamm_mbe Public

    Many-body expansion (MBE) corrections for periodic cells and clusters: fragment enumeration, increment algebra and virial for SEAMM

    molssi-seamm/seamm_mbe's past year of commit activity
    Python 0 BSD-3-Clause 0 0 0 Updated Oct 23, 2026
  • orca_step Public

    A SEAMM plug-in for ORCA (accurate molecular QM, incl. DLPNO-CCSD(T))

    molssi-seamm/orca_step's past year of commit activity
    Python 0 BSD-3-Clause 0 2 0 Updated Oct 23, 2026
  • 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 Oct 23, 2026
  • thermal_conductivity Public

    SEAMM step for calculating thermal conductivity

    molssi-seamm/thermal_conductivity's past year of commit activity
    Python 0 BSD-3-Clause 0 0 0 Updated Oct 23, 2026
  • seamm Public

    The core of the SEAMM environment and graphical interface.

    molssi-seamm/seamm's past year of commit activity
    Python 17 LGPL-3.0 2 0 0 Updated Oct 23, 2026
  • loop_step Public

    A SEAMM plug-in which provides loops in flowcharts.

    molssi-seamm/loop_step's past year of commit activity
    Python 1 BSD-3-Clause 0 1 0 Updated Oct 22, 2026
  • read_structure_step Public

    A SEAMM plug-in to read and write common formats in computational chemistry

    molssi-seamm/read_structure_step's past year of commit activity
    Python 0 BSD-3-Clause 1 4 (1 issue needs help) 0 Updated Oct 22, 2026
  • molsystem Public

    Molsystem provides a general class for handling molecular and periodic systems

    molssi-seamm/molsystem's past year of commit activity
    Python 5 LGPL-3.0 3 3 0 Updated Oct 22, 2026
  • atomic_charges_step Public

    A SEAMM plug-in for calculation atomic charges using DDEC6, Bader, etc.

    molssi-seamm/atomic_charges_step's past year of commit activity
    Python 0 BSD-3-Clause 0 1 0 Updated Oct 21, 2026
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