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Quickstart

Goal

Get a quick, reproducible tour of MolOP’s core workflow: parse -> summarize.

This page is an entry-level guide; the canonical baseline (behavior/output/API) is the notebook examples/01-gaussian-parse-and-inspect.ipynb. If there is any conflict, the notebook wins.

Prerequisites

  • MolOP installed (see Installation).
  • Access to the repository’s test files (if running from the source).

Steps

1. Parse a Gaussian Output File and generate a summary

Use AutoParser to read a Gaussian .log file and call to_summary_df() to obtain a compact, verifiable summary.

Python
import os
from pathlib import Path

os.environ.setdefault("TQDM_DISABLE", "1")

from molop.io import AutoParser

# Locate the repository root by searching for pyproject.toml
def get_repo_root():
    current = Path(os.getcwd())
    for parent in [current] + list(current.parents):
        if (parent / "pyproject.toml").exists():
            return parent
    return current

repo_root = get_repo_root()
file_path = repo_root / "tests/test_files/g16log/2-TS1-Opt.log"

# Parse the file
# AutoParser returns a FileBatchModelDisk object
batch = AutoParser(file_path.as_posix(), n_jobs=1)
parsed_file = batch[0]

# Compact summary (default brief=True)
df_brief = parsed_file.to_summary_df()
df_brief

2. Get a richer summary

The notebook demonstrates a more complete summary via brief=False:

Python
df_full = parsed_file.to_summary_df(brief=False)
df_full