JKQC 0.1.1

Jammy Key for Quantum Chemistry

🔬 JKQC — Jammy Key for Quantum Chemistry

JKQC is a lightweight toolkit that helps automate common tasks in computational and quantum chemistry. It provides convenient utilities for reading, filtering, analysing, and processing output files from ORCA, Gaussian (G16), xTB, MRCC, CREST, and related tools.

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📦 Installation

From PyPI

pip install JKQC

From source

git clone https://github.com/kubeckaj/JKQC.git
cd JKQC

python -m venv .venv
source .venv/bin/activate
pip install -e .

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🚀 Quick Usage

Command line

jkqc --help

In Python

from jkqc.read_files import read_files
from jkqc.arguments import arguments

args = arguments()
data = read_files(args.input_folder)

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✨ Features

• Readers for ORCA, G16, xTB, MRCC, CREST output files
• Filtering, sorting, grouping, and clustering tools
• Structure alignment and conformer selection
• Thermodynamics and post-processing utilities
• Functions for batch and high-throughput QC workflows

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🧭 Requirements

• Python 3.9–3.10
• NumPy, SciPy, Pandas, ASE, LapJV
• Optional: RDKit

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📄 License

Released under the GPL-3.0 license.

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🤝 Contributing

Contributions, feature suggestions, and bug reports are welcome—please open an issue or a pull request on GitHub.