SEAMM MDI

A reusable MDI (MolSSI Driver Interface) driver facility for SEAMM. It lets a SEAMM step launch a quantum-chemistry (or other) engine once and drive it for many energy/force evaluations over the MDI protocol, instead of relaunching the external code for every geometry. This is a large win for the inexpensive codes (semiempirical methods, forcefields) whose run time is dominated by start-up.

The central class is MDIEngine, a small, unit-aware driver:

from seamm_mdi import MDIEngine

with MDIEngine(build_argv, elements=[8, 1, 1]) as engine:
    engine.set_coordinates(xyz, units="Å")
    energy = engine.energy(units="kcal/mol")
    forces = engine.forces(units="kcal/mol/Å")

Getting Started

Install SEAMM MDI and run a first engine.

To the Getting Started Guide

User Guide

The MDIEngine API in full: launching, driving, and units.

To the User Guide

Developer Guide

Design, decisions, and the MDI-facility campaign.

To the Developer Guide

API Reference

The module and class reference.

To the API Reference