pyscf-cli is an open-source command-line interface for running quantum chemistry calculations with PySCF. It allows users to perform computations directly from XYZ files, making it accessible for educational and research purposes in computational chemistry.
pyscf-cli is a CLI tools & terminal product. It focuses on running quantum chemistry calculations easily from the command line using PySCF. It is built as an open-source project for students and researchers in computational chemistry. pyscf-cli is open source under the MIT license. The product ships for the command line.
pyscf-cli first shipped in 2026. Key capabilities include quantum chemistry calculations, command-line interface, and XYZ file input.
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