SEAMM
2022.9.15
Why SEAMM?
User Experience
Productivity
Workflow Features
Installing SEAMM
Graphical Installation
Command Line Installation
Tutorials
Getting Started
Managing the Dashboard
Working with the Dashboard
Tables and Loops
Running from the Command-Line
Developers Documentation
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
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
Whitepapers
Systems: Molecules, Crystal, Fluids and all that
Overview of Forcefields
Functional Form
Parameters
Atom Types
Types of Forcefields
Glossary
Plug-ins
Building
Crystal Builder
PACKMOL
Set Cell
Solvate
Supercell
Control
Control Parameters
Loop
Data
Read Structure
Table
System
Simulations
DFTB+
LAMMPS
MOPAC
Psi4
Status
Building plug-ins
Control plug-ins
Custom plug-ins
Data plug-ins
Simulation plug-ins
Statistics
control-parameters-step
crystal-builder-step
custom-step
dftbplus-step
forcefield-step
from-smiles-step
lammps-step
loop-step
molsystem
mopac-step
packmol-step
psi4-step
pyxtal-step
rdkit-step
read-structure-step
reference-handler
seamm
seamm-dashboard
seamm-datastore
seamm-ff-util
seamm-installer
seamm-jobserver
seamm-util
seamm-widgets
set-cell-step
supercell-step
table-step
SEAMM Developers
Acknowledgements
SEAMM
»
Plug-ins
»
Building
View page source
Building
These plug-ins provide functionality for building and editing the simulation system:
Crystal Builder
PACKMOL
Set Cell
Solvate
Supercell