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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
  • Tutorials for Developers

Tutorials for Developers#

This section has tutorials to help you get started developing in SEAMM.

  • Installing the Development Environment
  • A simple plug-in: PySCF

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Updating with Cookiecutter

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Installing the Development Environment

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

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