API Reference

This section provides the auto-generated API reference for the MolOP library, extracted directly from the Python source code. Use the task guides for workflows; use these pages for signatures, defaults, and model members.

Reference pages are source-driven

A field is public only when it appears in the current generated reference. Format-specific availability still depends on the source output; use the format overview and scientific field index alongside the API pages.

Key Entry Points

• AutoParser
• FileBatchModelDisk
• Registry

Modules

• molop
• molop.io
• molop.cli
• molop.config
• molop.structure
• molop.unit
• molop.utils

Minimal public workflow

Python

from molop import AutoParser

batch = AutoParser("water_mp2.out", n_jobs=1)
frame = batch[0][-1]
print(frame.energies.total_energy.m_as("hartree"))

Output

Text Only

-74.999374598107

Author: TMJ Date: 2024-10-19 09:57:26 LastEditors: TMJ LastEditTime: 2026-02-05 16:37:11 Description: MolOP is a toolbox for molecule operations and QM information extraction.