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SEAMM 1.0 documentation - Home SEAMM 1.0 documentation - Home
  • Getting Started
  • How-To Guide
  • Background Information
  • User Guide
    • Developers Documentation
    • Glossary
    • Plug-ins
    • Status
    • Statistics
    • SEAMM Developers
    • Acknowledgements
    • SEAMM Documentation
    • MolSSI
  • GitHub
  • Twitter
  • Getting Started
  • How-To Guide
  • Background Information
  • User Guide
  • Developers Documentation
  • Glossary
  • Plug-ins
  • Status
  • Statistics
  • SEAMM Developers
  • Acknowledgements
  • SEAMM Documentation
  • MolSSI
  • GitHub
  • Twitter

Section Navigation

  • A Home for Tools
  • Software Ecosystem
    • Graphical User Interface
    • Dashboard
    • Flowchart
    • Flowchart Interpreter
    • Job Manager
    • Job Datastore
  • Plug-ins
  • Handling Forcefields and Interatomic Potentials in SEAMM
    • Anatomy of a Forcefield Plug-in
    • Selecting a Forcefield
    • Atom Typing
    • Energy Expression
    • Using the Energy Expression
  • QM-MD over MDI (the LAMMPS driver)
  • Creating a New Plug-in
    • Saving Properties in the Database
    • Creating the Initial Code and Uploading to GitHub
  • Tips and Tricks
    • Updating with Cookiecutter
  • Tutorials for Developers
    • Installing the Development Environment
    • A simple plug-in: PySCF
      • Creating the plug-in with the seamm-cookiecutter
      • “Compiling” the plug-in
      • An overview of the code
      • Customizing the plug-in to run PySCF
      • Create a test flowchart
  • Core Modules
    • seamm
    • molsystem
    • seamm-util
    • seamm-widgets
    • seamm-ff-util
    • seamm-jobserver
    • seamm-installer
  • Campaigns
    • 2026-06-19 MDI engines
      • Development Plan: QM/MD via MDI in SEAMM — MOPAC First
      • Notes on Open Investigations: MOPAC Conda Packaging and VASP via MDI
      • Validation Notes: MOPAC Native MDI Engine for LAMMPS
      • Validation Notes: tblite MDI Engine and MOPAC Python-Wrapper MDI Engine
      • Scientific Finding: Semiempirical Method Accuracy for Liquid Methanol
    • 2026-06-22 Model Chemistry Step, Metadata Protocol, and MOPAC/xTB via MDI
      • Plan: Model Chemistry Step, Metadata Protocol, and MOPAC/xTB via MDI
      • Phase A – MOPAC-side MDI engine launch contract and port strategy
      • Phase B – Model Chemistry Step (selection + storage)
      • Phase C – LAMMPS consumption of the model chemistry (MDI)
      • Phase D (sketch) – Forcefield handling folded into Model Chemistry
      • Project handoff – LAMMPS + MOPAC QM-MD coupling via MDI
    • 2026-06-26 Long-Range Electrostatics for Short-Range MLFFs
      • Plan: Long-Range Electrostatics for Short-Range MLFFs
      • Notes: Atomic Charge Methods and MLFF Long-Range Prior Art
  • Developers Documentation

Developers Documentation#

The present section is primarily focused on the software engineering aspects of the SEAMM program package that might be of interest to the developers that are not affiliated to the MolSSI.

The following sections will help you get started.

  • A Home for Tools
  • Software Ecosystem
  • Plug-ins
  • Handling Forcefields and Interatomic Potentials in SEAMM
  • QM-MD over MDI (the LAMMPS driver)
  • Creating a New Plug-in
  • Tips and Tricks
  • Tutorials for Developers
  • Core Modules
  • Campaigns

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Funded by the National Science Foundation OAC-1547580 and CHE-2136142.

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