{"library":"pyscf","title":"PySCF: Python-based Simulations of Chemistry Framework","description":"PySCF is an open-source, Python-based framework for *ab initio* quantum chemistry simulations. It offers a comprehensive suite of electronic structure methods, including Hartree-Fock, Density Functional Theory (DFT), MP2, Coupled Cluster, and various multi-reference methods, for both molecular and periodic systems. The library is actively developed, with version 2.12.1 being the current stable release, and minor versions released roughly every 3-4 months, indicating a robust and ongoing development cycle.","language":"python","status":"active","last_verified":"Mon May 18","install":{"commands":["pip install pyscf","pip install pyscf[all]"],"cli":null},"imports":["from pyscf import gto","from pyscf import scf","from pyscf import cc","mol = gto.M(atom='O 0 0 0; H 0 1 0; H 0 0 1', basis='ccpvdz')"],"auth":{"required":false,"env_vars":[]},"quickstart":{"code":"from pyscf import gto, scf\n\n# Define a molecule (e.g., Water)\nmol = gto.M(\n    atom = 'O 0 0 0; H 0 0.757 0.587; H 0 -0.757 0.587',\n    basis = 'sto-3g')\n\n# Perform a Restricted Hartree-Fock (RHF) calculation\nmf = scf.RHF(mol).run()\n\n# Print the RHF energy\nprint(f'RHF Energy: {mf.e_tot} Hartree')","lang":"python","description":"This quickstart defines a water molecule using the `gto` module and then performs a Restricted Hartree-Fock (RHF) calculation using the `scf` module. It demonstrates the basic workflow of defining a system and running a mean-field calculation, printing the total energy.","tag":null,"tag_description":null,"last_tested":null,"results":[]},"compatibility":{"tag":null,"tag_description":null,"last_tested":"2026-05-18","installed_version":"2.13.0","pypi_latest":"2.13.0","is_stale":false,"summary":{"python_range":"3.10–3.9","success_rate":25,"avg_install_s":12.6,"avg_import_s":1.53,"wheel_type":"wheel"},"results":[{"runtime":"python:3.10-alpine","python_version":"3.10","os_libc":"alpine (musl)","variant":"pyscf","exit_code":1,"wheel_type":null,"failure_reason":"build_error","import_side_effects":null,"install_time_s":null,"import_time_s":null,"mem_mb":null,"disk_size":null},{"runtime":"python:3.10-alpine","python_version":"3.10","os_libc":"alpine 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