{"id":13833023,"url":"https://github.com/ValeevGroup/mpqc","last_synced_at":"2025-07-09T20:31:04.155Z","repository":{"id":10080739,"uuid":"12137658","full_name":"ValeevGroup/mpqc","owner":"ValeevGroup","description":"The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.","archived":false,"fork":false,"pushed_at":"2023-08-08T17:05:04.000Z","size":364354,"stargazers_count":66,"open_issues_count":5,"forks_count":24,"subscribers_count":27,"default_branch":"master","last_synced_at":"2024-11-20T16:39:29.016Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"C++","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/ValeevGroup.png","metadata":{"files":{"readme":"README.md","changelog":"CHANGES","contributing":null,"funding":null,"license":null,"code_of_conduct":null,"threat_model":null,"audit":null,"citation":"CITATION","codeowners":null,"security":null,"support":null,"governance":null}},"created_at":"2013-08-15T15:28:10.000Z","updated_at":"2024-09-17T12:52:26.000Z","dependencies_parsed_at":"2022-09-10T23:02:10.481Z","dependency_job_id":"fad16b76-b6fa-44c1-93b3-26be56698a09","html_url":"https://github.com/ValeevGroup/mpqc","commit_stats":null,"previous_names":[],"tags_count":59,"template":false,"template_full_name":null,"purl":"pkg:github/ValeevGroup/mpqc","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ValeevGroup%2Fmpqc","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ValeevGroup%2Fmpqc/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ValeevGroup%2Fmpqc/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ValeevGroup%2Fmpqc/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/ValeevGroup","download_url":"https://codeload.github.com/ValeevGroup/mpqc/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ValeevGroup%2Fmpqc/sbom","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":264502646,"owners_count":23618663,"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":"2024-08-04T11:00:37.865Z","updated_at":"2025-07-09T20:31:02.485Z","avatar_url":"https://github.com/ValeevGroup.png","language":"C++","readme":"[![Build Status](https://travis-ci.com/ValeevGroup/mpqc4.svg?token=2pDpbi3swi4zsJxpapq7\u0026branch=master)](https://travis-ci.com/ValeevGroup/mpqc4)\n[![codecov](https://codecov.io/gh/ValeevGroup/mpqc4/branch/master/graph/badge.svg?token=ErSgG98B8l)](https://codecov.io/gh/ValeevGroup/mpqc4)\n# Synopsis\n\n![MPQC Logo](https://github.com/ValeevGroup/mpqc/wiki/images/mpqc_logo_med.png)\n\nThe Massively Parallel Quantum Chemistry (MPQC) platform is a research package for *ab initio* simulation of the electronic structure of molecules and periodic solids.\nThe current (4th) version of the package, sometimes referred to as __MPQC4__, is a modern reenvisioning of the conceptual design of the original MPQC platform using the massively-parallel tensor framework [TiledArray](https://github.com/ValeevGroup/tiledarray), distributed task-based programming model and runtime [MADWorld](https://github.com/m-a-d-n-e-s-s/madness), and the Gaussian integrals library [Libint](https://github.com/evaleev/libint).\n\n# Developers\nMPQC is developed by the [Valeev Group](http://research.valeyev.net) at [Virginia Tech](http://www.vt.edu).\n\n# License\n\nMPQC is freely available under the terms of the GPL v3+ licence. See the the included LICENSE file for details. If you are interested in using MPQC under different licensing terms, please contact us.\n\n# How to Cite\n\nSee the CITATION file for the recommended citation.\n\nThe development of electronic structure methods in MPQC is partially described in the following publications:\n* Cannada A. Lewis , Justus A. Calvin , and Edward F. Valeev, \"Clustered Low-Rank Tensor Format: Introduction and Application to Fast Construction of Hartree-Fock Exchange.\", *J. Chem. Theor. Comp.*, DOI 10.1021/acs.jctc.6b00884;\n* Chong Peng, Justus A. Calvin, Fabijan Pavosevic, Jinmei Zhang, and Edward F. Valeev, \"Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework.\", *J. Phys. Chem. A*, DOI 10.1021/acs.jpca.6b10150.\n\n# Performance\n\nExcellent strong scaling performance of the electronic structure methods in MPQC is demonstrated below for the coupled-cluster singles and doubles (CCSD) wave function solver. Parallel speed-up of 1 iteration of CCSD solver for uracil trimer in 6-31G* AO basis was measured on [\"BlueRidge\" cluster](https://secure.hosting.vt.edu/www.arc.vt.edu/computing/blueridge-sandy-bridge/) at Virginia Tech (wall time on 1 16-core node = 1290 sec):\n\n![CCSD:UracilTrimer-speedup](https://github.com/ValeevGroup/tiledarray/wiki/images/uracil-trimer-ccsd-blueridge-speedup.png)\n\nThis figure was obtained with the help of an allocation from [Advanced Research Computing](https://secure.hosting.vt.edu/www.arc.vt.edu/) at Virginia Tech.\n\n# Acknowledgements\nDevelopment of MPQC and its key components is made possible by past and present contributions from the National Science Foundation (awards CHE-0847295, CHE-0741927, OCI-1047696, CHE-1362655, ACI-1450262, and ACI-1550456), the Alfred P. Sloan Foundation, the Camille and Henry Dreyfus Foundation, the Department of Energy Exascale Computing Project (NWChemEx subproject), and the Department of Energy INCITE Program.\n","funding_links":[],"categories":["Chemistry","programs"],"sub_categories":[],"project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2FValeevGroup%2Fmpqc","html_url":"https://awesome.ecosyste.ms/projects/github.com%2FValeevGroup%2Fmpqc","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2FValeevGroup%2Fmpqc/lists"}