{"id":13833048,"url":"https://github.com/maxscheurer/cppe","last_synced_at":"2026-02-18T09:42:29.433Z","repository":{"id":45022195,"uuid":"117701511","full_name":"maxscheurer/cppe","owner":"maxscheurer","description":"C++ and Python library for Polarizable Embedding","archived":false,"fork":false,"pushed_at":"2025-11-24T14:54:23.000Z","size":4798,"stargazers_count":22,"open_issues_count":10,"forks_count":5,"subscribers_count":3,"default_branch":"master","last_synced_at":"2025-11-27T09:57:01.590Z","etag":null,"topics":["embedding-models","hartree-fock","quantum-chemistry"],"latest_commit_sha":null,"homepage":"","language":"C++","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"other","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/maxscheurer.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,"notice":null,"maintainers":null,"copyright":null,"agents":null,"dco":null,"cla":null}},"created_at":"2018-01-16T15:26:48.000Z","updated_at":"2024-10-08T23:22:14.000Z","dependencies_parsed_at":"2025-10-21T19:34:14.324Z","dependency_job_id":null,"html_url":"https://github.com/maxscheurer/cppe","commit_stats":{"total_commits":286,"total_committers":8,"mean_commits":35.75,"dds":0.08041958041958042,"last_synced_commit":"d1bc43f43b2e61865842b3e98c425ed8a73d4da9"},"previous_names":[],"tags_count":15,"template":false,"template_full_name":null,"purl":"pkg:github/maxscheurer/cppe","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/maxscheurer%2Fcppe","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/maxscheurer%2Fcppe/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/maxscheurer%2Fcppe/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/maxscheurer%2Fcppe/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/maxscheurer","download_url":"https://codeload.github.com/maxscheurer/cppe/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/maxscheurer%2Fcppe/sbom","scorecard":{"id":629960,"data":{"date":"2025-08-11","repo":{"name":"github.com/maxscheurer/cppe","commit":"85fa0c1ec1ddbaa156be93d5a627b427359e7641"},"scorecard":{"version":"v5.2.1-40-gf6ed084d","commit":"f6ed084d17c9236477efd66e5b258b9d4cc7b389"},"score":4.3,"checks":[{"name":"Code-Review","score":1,"reason":"Found 2/15 approved changesets -- score normalized to 1","details":null,"documentation":{"short":"Determines if the project requires human code review before pull requests (aka merge requests) are merged.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#code-review"}},{"name":"Dangerous-Workflow","score":10,"reason":"no dangerous workflow patterns detected","details":null,"documentation":{"short":"Determines if the project's GitHub Action workflows avoid dangerous patterns.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#dangerous-workflow"}},{"name":"Maintained","score":0,"reason":"0 commit(s) and 0 issue activity found in the last 90 days -- score normalized to 0","details":null,"documentation":{"short":"Determines if the project is \"actively maintained\".","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#maintained"}},{"name":"Token-Permissions","score":0,"reason":"detected GitHub workflow tokens with excessive permissions","details":["Warn: no topLevel permission defined: .github/workflows/ci.yml:1","Warn: no topLevel permission defined: .github/workflows/publish.yml:1","Info: no jobLevel write permissions found"],"documentation":{"short":"Determines if the project's workflows follow the principle of least privilege.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#token-permissions"}},{"name":"Binary-Artifacts","score":10,"reason":"no binaries found in the repo","details":null,"documentation":{"short":"Determines if the project has generated executable (binary) artifacts in the source repository.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#binary-artifacts"}},{"name":"CII-Best-Practices","score":0,"reason":"no effort to earn an OpenSSF best practices badge detected","details":null,"documentation":{"short":"Determines if the project has an OpenSSF (formerly CII) Best Practices Badge.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#cii-best-practices"}},{"name":"Security-Policy","score":0,"reason":"security policy file not detected","details":["Warn: no security policy file detected","Warn: no security file to analyze","Warn: no security file to analyze","Warn: no security file to analyze"],"documentation":{"short":"Determines if the project has published a security policy.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#security-policy"}},{"name":"Pinned-Dependencies","score":0,"reason":"dependency not pinned by hash detected -- score normalized to 0","details":["Warn: GitHub-owned GitHubAction not pinned by hash: .github/workflows/ci.yml:43: update your workflow using https://app.stepsecurity.io/secureworkflow/maxscheurer/cppe/ci.yml/master?enable=pin","Warn: third-party GitHubAction not pinned by hash: .github/workflows/ci.yml:52: update your workflow using https://app.stepsecurity.io/secureworkflow/maxscheurer/cppe/ci.yml/master?enable=pin","Warn: GitHub-owned GitHubAction not pinned by hash: .github/workflows/ci.yml:57: update your workflow using https://app.stepsecurity.io/secureworkflow/maxscheurer/cppe/ci.yml/master?enable=pin","Warn: third-party GitHubAction not pinned by hash: .github/workflows/ci.yml:66: update your workflow using https://app.stepsecurity.io/secureworkflow/maxscheurer/cppe/ci.yml/master?enable=pin","Warn: GitHub-owned GitHubAction not pinned by hash: .github/workflows/publish.yml:43: update your workflow using https://app.stepsecurity.io/secureworkflow/maxscheurer/cppe/publish.yml/master?enable=pin","Warn: GitHub-owned GitHubAction not pinned by hash: .github/workflows/publish.yml:80: update your workflow using https://app.stepsecurity.io/secureworkflow/maxscheurer/cppe/publish.yml/master?enable=pin","Warn: third-party GitHubAction not pinned by hash: .github/workflows/publish.yml:86: update your workflow using https://app.stepsecurity.io/secureworkflow/maxscheurer/cppe/publish.yml/master?enable=pin","Warn: third-party GitHubAction not pinned by hash: .github/workflows/publish.yml:93: update your workflow using https://app.stepsecurity.io/secureworkflow/maxscheurer/cppe/publish.yml/master?enable=pin","Warn: third-party GitHubAction not pinned by hash: .github/workflows/publish.yml:95: update your workflow using https://app.stepsecurity.io/secureworkflow/maxscheurer/cppe/publish.yml/master?enable=pin","Warn: GitHub-owned GitHubAction not pinned by hash: .github/workflows/publish.yml:115: update your workflow using https://app.stepsecurity.io/secureworkflow/maxscheurer/cppe/publish.yml/master?enable=pin","Warn: GitHub-owned GitHubAction not pinned by hash: .github/workflows/publish.yml:132: update your workflow using https://app.stepsecurity.io/secureworkflow/maxscheurer/cppe/publish.yml/master?enable=pin","Warn: third-party GitHubAction not pinned by hash: .github/workflows/publish.yml:138: update your workflow using https://app.stepsecurity.io/secureworkflow/maxscheurer/cppe/publish.yml/master?enable=pin","Warn: GitHub-owned GitHubAction not pinned by hash: .github/workflows/publish.yml:25: update your workflow using https://app.stepsecurity.io/secureworkflow/maxscheurer/cppe/publish.yml/master?enable=pin","Warn: GitHub-owned GitHubAction not pinned by hash: .github/workflows/publish.yml:32: update your workflow using https://app.stepsecurity.io/secureworkflow/maxscheurer/cppe/publish.yml/master?enable=pin","Info:   0 out of   8 GitHub-owned GitHubAction dependencies pinned","Info:   0 out of   6 third-party GitHubAction dependencies pinned"],"documentation":{"short":"Determines if the project has declared and pinned the dependencies of its build process.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#pinned-dependencies"}},{"name":"Fuzzing","score":0,"reason":"project is not fuzzed","details":["Warn: no fuzzer integrations found"],"documentation":{"short":"Determines if the project uses fuzzing.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#fuzzing"}},{"name":"License","score":9,"reason":"license file detected","details":["Info: project has a license file: LICENSE:0","Warn: project license file does not contain an FSF or OSI license."],"documentation":{"short":"Determines if the project has defined a license.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#license"}},{"name":"Vulnerabilities","score":10,"reason":"0 existing vulnerabilities detected","details":null,"documentation":{"short":"Determines if the project has open, known unfixed vulnerabilities.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#vulnerabilities"}},{"name":"Packaging","score":10,"reason":"packaging workflow detected","details":["Info: Project packages its releases by way of GitHub Actions.: .github/workflows/publish.yml:120"],"documentation":{"short":"Determines if the project is published as a package that others can easily download, install, easily update, and uninstall.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#packaging"}},{"name":"Signed-Releases","score":-1,"reason":"no releases found","details":null,"documentation":{"short":"Determines if the project cryptographically signs release artifacts.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#signed-releases"}},{"name":"Branch-Protection","score":-1,"reason":"internal error: error during branchesHandler.setup: internal error: githubv4.Query: Resource not accessible by integration","details":null,"documentation":{"short":"Determines if the default and release branches are protected with GitHub's branch protection settings.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#branch-protection"}},{"name":"SAST","score":0,"reason":"SAST tool is not run on all commits -- score normalized to 0","details":["Warn: 0 commits out of 23 are checked with a SAST tool"],"documentation":{"short":"Determines if the project uses static code analysis.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#sast"}}]},"last_synced_at":"2025-08-21T07:36:01.406Z","repository_id":45022195,"created_at":"2025-08-21T07:36:01.406Z","updated_at":"2025-08-21T07:36:01.406Z"},"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":29575131,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-02-18T08:38:15.585Z","status":"ssl_error","status_checked_at":"2026-02-18T08:38:14.917Z","response_time":162,"last_error":"SSL_read: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"can_crawl_api":true,"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":["embedding-models","hartree-fock","quantum-chemistry"],"created_at":"2024-08-04T11:00:38.342Z","updated_at":"2026-02-18T09:42:24.422Z","avatar_url":"https://github.com/maxscheurer.png","language":"C++","funding_links":[],"categories":["programs"],"sub_categories":[],"readme":"\u003c!-- # CPPE --\u003e\n# \u003cimg src=\"https://gist.githubusercontent.com/maxscheurer/43b3dd040ea09ab06546bc6c2c771f56/raw/ced0c420e4840faf203dbca4d719f90cd66ca3fb/cppe_logo.png\" height=150\u003e\n\n\n![CI](https://github.com/maxscheurer/cppe/workflows/CI/badge.svg)\n[![Documentation Status](https://readthedocs.org/projects/cppe/badge/?version=latest)](https://cppe.readthedocs.io/en/latest/?badge=latest)\n[![Language grade: C/C++](https://img.shields.io/lgtm/grade/cpp/g/maxscheurer/cppe.svg?logo=lgtm\u0026logoWidth=18)](https://lgtm.com/projects/g/maxscheurer/cppe/context:cpp)\n\n[![Conda](https://img.shields.io/conda/v/conda-forge/cppe)](https://anaconda.org/conda-forge/cppe)\n[![PyPI](https://img.shields.io/pypi/v/cppe)](https://pypi.org/project/cppe/)\n\n\nCPPE is an open-source, light-weight C++ and Python library for Polarizable Embedding (PE)\u003csup\u003e1,2\u003c/sup\u003e\ncalculations.\nIt provides an easy-to-use API to implement PE for ground-state self-consistent field (SCF)\ncalculations and post-SCF methods. A convenient Python interface is also available.\n\nCPPE enables PE calculations in the following programs:\n- [PySCF](https://github.com/pyscf/pyscf)\n- [Psi4](https://github.com/psi4/psi4)\n- [Q-Chem](https://www.q-chem.com)\n- [VeloxChem](https://veloxchem.org)\n\nLinear scaling electric field computations in CPPE are achieved through autogenerated code\nby the `fmmgen` library.\u003csup\u003e3\u003c/sup\u003e\n\n__Examples__ for the open-source Python-driven programs can be found [here](https://github.com/maxscheurer/cppe_examples).\n\n## Installation\n### Conda\nThe easiest way to install CPPE is via `conda`:\n```\nconda install cppe -c conda-forge\n```\n\n### Build from Source\nManual builds can be done using CMake by running\n```\ngit clone https://github.com/maxscheurer/cppe\ncd cppe; mkdir build; cd build\ncmake ..\nmake\n```\n\n### pip/setuptools\nAnother way to install CPPE is via `pip`:\n```\npip install cppe\n```\nNote that CPPE will be built from source and a C++14 compatible compiler is required (see below), and OpenMP parallelization is **disabled** in the `setup.py`/`pip` installation.\nAlternatively, CPPE can be built from source using the `setup.py` script with\n```\ngit clone https://github.com/maxscheurer/cppe\ncd cppe\npython setup.py install\n```\n\n### Python interface\nIf the Python interface should be built, specify the CMake option\n`-DENABLE_PYTHON_INTERFACE=ON`. If `pybind11` is not installed, CMake\nwill automatically download `pybind11` and install it locally.\nInstalling through `setup.py` will always build the Python interface.\n\n### Dependencies\n- C++ 14 compiler\n- Python \u003e= 3.6 (interpreter and development packages)\n\n### Tests\nThe tests can be run with\n```\npython setup.py build_ext -i; python setup.py test\n```\nfor the `setup.py` build, or\n```\nsource setup_environment.sh; py.test\n```\nfor the CMake build.\n\n\n## Citation\n\n**Papers:** | [![](https://img.shields.io/badge/DOI-10.1021/acs.jctc.9b00758-blue)](https://doi.org/10.1021/acs.jctc.9b00758) [![](https://img.shields.io/badge/DOI-10.1021/acs.jctc.1c00225-blue)](https://pubs.acs.org/doi/10.1021/acs.jctc.1c00225)\n-----------| --------------------------------------------------------------------------------------------------------------------------------------\n**Code:**  | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3345696.svg)](https://doi.org/10.5281/zenodo.3345696)\n\n\n**CPPE: An Open-Source C++ and Python Library for Polarizable Embedding**\u003c/br\u003e\nMaximilian Scheurer, Peter Reinholdt, Erik Rosendahl Kjellgren, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, and Jacob Kongsted;\n_Journal of Chemical Theory and Computation_ 2019 15 (11), 6154-6163,\nDOI: 10.1021/acs.jctc.9b00758\n\nIf you use the linear-scaling FMM implementation, please also cite:\n\n**Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees**\u003c/br\u003e\nMaximilian Scheurer, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, and Jacob Kongsted;\n_Journal of Chemical Theory and Computation_ 2021,\nDOI: 10.1021/acs.jctc.1c00225\n\n\n## Literature\n\u003csup\u003e1\u003c/sup\u003e Olsen, J. M. H.; Aidas, K.; Kongsted, J. (2010). Excited States in Solution through Polarizable Embedding. _J. Chem. Theory Comput._, **6** (12), 3721–3734. https://doi.org/10.1021/ct1003803\n\n\u003csup\u003e2\u003c/sup\u003e Olsen, J. M. H.; Kongsted, J. (2011). Molecular Properties through Polarizable Embedding. _Advances in Quantum Chemistry_ (Vol. 61). https://doi.org/10.1016/B978-0-12-386013-2.00003-6\n\n\u003csup\u003e3\u003c/sup\u003e Pepper, R.; Fangohr, H. (2020). fmmgen: Automatic Code Generation of Operators for Cartesian Fast Multipole and Barnes-Hut Methods. [arXiv:2005.12351](https://arxiv.org/abs/2005.12351)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmaxscheurer%2Fcppe","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmaxscheurer%2Fcppe","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmaxscheurer%2Fcppe/lists"}