{"id":18091300,"url":"https://github.com/jamesetsmith/fri-cc","last_synced_at":"2025-04-06T02:42:54.555Z","repository":{"id":104005033,"uuid":"338088894","full_name":"jamesETsmith/fri-cc","owner":"jamesETsmith","description":"Fast-randomized iteration for coupled cluster.","archived":false,"fork":false,"pushed_at":"2023-10-02T13:31:00.000Z","size":282,"stargazers_count":2,"open_issues_count":0,"forks_count":0,"subscribers_count":2,"default_branch":"main","last_synced_at":"2025-02-12T08:55:23.865Z","etag":null,"topics":["electronic-structure","pyscf","quantum-chemistry"],"latest_commit_sha":null,"homepage":"","language":"Python","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/jamesETsmith.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}},"created_at":"2021-02-11T16:45:09.000Z","updated_at":"2024-03-31T13:09:40.000Z","dependencies_parsed_at":"2023-10-02T16:34:23.332Z","dependency_job_id":null,"html_url":"https://github.com/jamesETsmith/fri-cc","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/jamesETsmith%2Ffri-cc","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/jamesETsmith%2Ffri-cc/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/jamesETsmith%2Ffri-cc/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/jamesETsmith%2Ffri-cc/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/jamesETsmith","download_url":"https://codeload.github.com/jamesETsmith/fri-cc/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":247426985,"owners_count":20937197,"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":["electronic-structure","pyscf","quantum-chemistry"],"created_at":"2024-10-31T18:11:18.839Z","updated_at":"2025-04-06T02:42:54.536Z","avatar_url":"https://github.com/jamesETsmith.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Fast-randomized Iteration (FRI) Coupled Cluster\n[![GitHub Actions](https://github.com/jamesETsmith/fri-cc/actions/workflows/cmake.yml/badge.svg)](https://github.com/jamesETsmith/fri-cc/actions)\n[![Codacy Badge](https://app.codacy.com/project/badge/Grade/6bf6b7d62d3442c89a4e4017e1e6213b)](https://www.codacy.com/gh/jamesETsmith/fri-cc/dashboard?utm_source=github.com\u0026amp;utm_medium=referral\u0026amp;utm_content=jamesETsmith/fri-cc\u0026amp;utm_campaign=Badge_Grade)\n\n\n:warning: WARNING: PROJECT IS UNDER CONSTRUCTION AND SUBJECT TO BREAKING CHANGES :warning:\n\n## Installation\n\n### Requirements\n- C++20 Compiler\n- cmake\n- Python \u003e= 3.6\n    - PySCF\n    - pytest\n    - matplotlib\n    - h5py\n\n### Tested Configurations\n\n| Compiler |      Success       |\n| :------: | :----------------: |\n|  g++10   | :heavy_check_mark: |\n\n\n### From Source\n```bash\ngit clone git@github.com:jamesETsmith/fri-cc.git --recursive\nCXX=\u003cyour desired c++ compiler\u003e cmake -B build\ncmake --build build --parallel --target install\npython -m pip install -e .\n```\n\nFor `cmake\u003c3.14`\n```bash\ngit clone git@github.com:jamesETsmith/fri-cc.git --recursive\nmkdir build \u0026\u0026 cd build\nCXX=\u003cyour desired c++ compiler\u003e cmake ..\nmake install -j\ncd ..\npython -m pip install -e .\n```\n\n\u003e :warning: NOTE: `fri-cc` uses `git submodules`\n\nBroadly speaking, the build/install process has the following steps:\n\n1. Compile the shared library `libfricc`\n2. Using pybind11, create Python wrappers for parts of `libfricc` called `py_rccsd`\n3. Package and install the compiled Python modules.\n\n## Testing\n\nThere are two test suites, the first in C++, can be turned on by using an extra cmake flag `-DCPP_TEST=ON`:\n\n```bash\nmkdir build \u0026\u0026 cd build\nCXX=\u003cyour desired c++ compiler\u003e cmake .. -DCPP_TEST=ON\nmake install -j\nmake test\n```\n\nThe second is a Python-based test suite, which you can run after following the instructions in the [From Source](#from-source) section.\n\n## Benchmarking\nBenchmarking is done from Python and scripts are contained in `fricc/benchmark`.\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fjamesetsmith%2Ffri-cc","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fjamesetsmith%2Ffri-cc","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fjamesetsmith%2Ffri-cc/lists"}