{"id":22882517,"url":"https://github.com/cqcl/pyscf-ac0","last_synced_at":"2025-06-20T06:38:17.197Z","repository":{"id":168634193,"uuid":"630893841","full_name":"CQCL/pyscf-ac0","owner":"CQCL","description":"PySCF extension implementing CAS-AC0","archived":false,"fork":false,"pushed_at":"2025-01-29T13:56:44.000Z","size":174,"stargazers_count":6,"open_issues_count":3,"forks_count":2,"subscribers_count":4,"default_branch":"main","last_synced_at":"2025-06-06T10:43:21.357Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":"","language":"Fortran","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"gpl-3.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/CQCL.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":null}},"created_at":"2023-04-21T12:00:53.000Z","updated_at":"2025-02-25T17:09:14.000Z","dependencies_parsed_at":"2023-12-04T16:27:59.881Z","dependency_job_id":"ce02fbf3-4116-4d28-b464-84030554899b","html_url":"https://github.com/CQCL/pyscf-ac0","commit_stats":null,"previous_names":["cqcl/pyscf-ac0"],"tags_count":6,"template":false,"template_full_name":null,"purl":"pkg:github/CQCL/pyscf-ac0","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/CQCL%2Fpyscf-ac0","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/CQCL%2Fpyscf-ac0/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/CQCL%2Fpyscf-ac0/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/CQCL%2Fpyscf-ac0/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/CQCL","download_url":"https://codeload.github.com/CQCL/pyscf-ac0/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/CQCL%2Fpyscf-ac0/sbom","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":260897784,"owners_count":23079224,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":[],"created_at":"2024-12-13T18:18:05.261Z","updated_at":"2025-06-20T06:38:12.166Z","avatar_url":"https://github.com/CQCL.png","language":"Fortran","funding_links":[],"categories":[],"sub_categories":[],"readme":"# CAS-AC0 module for PySCF\nThis is a [PySCF](https://pyscf.org/) extension implementing [CAS-AC0](https://doi.org/10.1021/acs.jctc.8b00213), using refactored \nportions of [GAMMCOR](https://github.com/pernalk/GAMMCOR). GAMMCOR and the ACn theory have been developed by the Pernal \ngroup at Łódź University of Technology\n\n# Getting started\n\n`pyscf-ac0` is available on pypi for Python 3.10, 3.11, and 3.12 on Linux and MacOS. Install with:\n```\npip install pyscf-ac0\n```\nA command line executable `rdm_ac0` is provided for interfacing with the\n[`inquanto-pyscf`](https://inquanto.quantinuum.com/) extension to compute the AC0 correlation energy. Use this \nexecutable with: \n```\nrdm_ac0 file.h5\n```\nwhere `file.h5` is a data file produced by `inquanto-pyscf`.\n\n# Installing from source\n\n`pyscf-ac0` uses the [scikit-build-core](https://github.com/scikit-build/scikit-build-core) build system. This requires \na C and Fortran compiler. Try installing from source with:\n``` \npip install .\n```\nIf this runs into issues, you may need to be more deliberate with compilers. Specify C and Fortran compilers with:\n```\npip install -v . -Ccmake.args=\"-DCMAKE_C_COMPILER=/my/C/compiler; -DCMAKE_Fortran_COMPILER=/my/fortran/compiler\"\n```\nOn linux, we test with gcc-10 for C and Fortran. And on MacOS, we test with AppleClang 15 for C, and gcc-11 for Fortran.\n\n# Development\n\nInstall packages for development with\n```shell\npip install -r tests/test-requirements.txt\n```\nThis repository comes with two simple tests. Once installed from source, run tests from the project root with\n``` \npytest\n```\n\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fcqcl%2Fpyscf-ac0","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fcqcl%2Fpyscf-ac0","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fcqcl%2Fpyscf-ac0/lists"}