{"categories":[{"label":"Software Development","url":"https://skillfed.io/packages/category/software-development/8"},{"label":"Scientific/Engineering","url":"https://skillfed.io/packages/category/scientific-engineering/4"}],"enrichment":{"capability":"PySCF is a Python framework for quantum chemistry simulations, providing tools to model molecular systems and compute electronic structure properties using methods like Hartree-Fock, density functional theory, and post-Hartree-Fock approaches.","skillfed_tags":["quantum-chemistry","electronic-structure","computational-science"],"use_cases":["Computing ground-state and excited-state energies of molecules using various quantum chemistry methods","Developing and testing new electronic structure algorithms by leveraging PySCF's modular structure and Python interface","Performing density functional theory calculations for molecular property prediction in research workflows","Educational demonstrations of quantum chemistry concepts and computational methods in academic settings","Integrating quantum chemistry calculations into larger computational pipelines for materials or drug discovery"],"what_it_does":"PySCF is a Python framework for simulating quantum chemistry and computing electronic structure properties of molecules. It provides implementations of core quantum chemistry methods including Hartree-Fock, density functional theory, and post-Hartree-Fock approaches, allowing researchers to model molecular systems and extract properties like energies, densities, and response functions. The package depends on numpy, scipy, h5py, setuptools, and psutil for numerical computation, data I/O, and system resource management.\n\nThe framework is designed for both research and educational use, with a modular architecture that allows users to combine different computational methods. Extensions are available as separate packages for specialized methods. Installation is straightforward via pip with prebuilt wheels for macOS and Linux, though compilation from source requires a C compiler. The project maintains active development with regular releases and a documented API.","worth_installing":"Yes, if you need quantum chemistry simulations in Python. PySCF is actively maintained, has no known vulnerabilities, carries a permissive license, and offers a comprehensive framework for electronic structure calculations. Medium install friction is manageable for most platforms via prebuilt wheels. Not suitable if you need only classical molecular dynamics or if your target molecules are extremely large."},"id":"pyscf","links":{"html":"https://skillfed.io/packages/pyscf","md":"https://skillfed.io/packages/pyscf.md","pypi":"https://pypi.org/project/pyscf/"},"maintenance":{"status":"active"},"meta":{"latest_release":"2026-07-18","license_spdx":null,"license_treatment":"permissive","name":"pyscf","python_support":"supports_current","summary":"PySCF: Python-based Simulations of Chemistry Framework"},"popularity":{"monthly_downloads":432442,"position":6709,"tier":"top_15000"},"security":{"n_vulnerabilities":0},"version":"2.14.0"}