{"id":19706230,"url":"https://github.com/llnl/mgmol","last_synced_at":"2025-04-29T16:33:11.064Z","repository":{"id":27916589,"uuid":"114423095","full_name":"LLNL/mgmol","owner":"LLNL","description":"MGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calculations and molecular dynamics simulations of atomistic systems.","archived":false,"fork":false,"pushed_at":"2025-04-22T14:47:50.000Z","size":5739,"stargazers_count":43,"open_issues_count":15,"forks_count":15,"subscribers_count":10,"default_branch":"release","last_synced_at":"2025-04-22T15:46:42.116Z","etag":null,"topics":["cpp","molecular-dynamics","simulation"],"latest_commit_sha":null,"homepage":null,"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/LLNL.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":"2017-12-16T00:52:13.000Z","updated_at":"2025-04-14T14:34:28.000Z","dependencies_parsed_at":"2023-12-05T17:29:02.488Z","dependency_job_id":"2759e0cf-0e93-42f6-8a9d-782509fd9ec9","html_url":"https://github.com/LLNL/mgmol","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/LLNL%2Fmgmol","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/LLNL%2Fmgmol/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/LLNL%2Fmgmol/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/LLNL%2Fmgmol/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/LLNL","download_url":"https://codeload.github.com/LLNL/mgmol/tar.gz/refs/heads/release","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":251540487,"owners_count":21605910,"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":["cpp","molecular-dynamics","simulation"],"created_at":"2024-11-11T21:34:41.902Z","updated_at":"2025-04-29T16:33:06.047Z","avatar_url":"https://github.com/LLNL.png","language":"C++","readme":"MGmol v1.0\n==========\n\nReal-space (Finite Difference) First-Principles Molecular Dynamics code\n\nAuthors\n-------\n\n * Jean-Luc Fattebert (fattebertj@ornl.gov)\n * Daniel Osei-Kuffuor (oseikuffuor1@llnl.gov)\n * Ian S. Dunn (iansdunn@gmail.com)\n * Bruno Turcksin (turcksinbr@ornl.gov)\n\nReferences\n----------\n\nJ.-L. Fattebert, D. Osei-Kuffuor, E.W. Draeger, T. Ogitsu, W.D. Krauss,\n\"Modeling Dilute Solutions Using First-Principles Molecular Dynamics: \nComputing more than a Million Atoms with over a Million Cores\",\nSC16: International Conference for High Performance Computing, Networking,\nStorage and Analysis, Salt Lake City, Utah, November 2016, p. 12-22\n(Gordon Bell prize finalist)\n\nD. Osei-Kuffuor, J.-L. Fattebert,\n\"A Scalable O(N) Algorithm for Large-Scale Parallel First-Principles Molecular\nDynamics Simulations\",\nSIAM J. Scientific Computing 36(4) (2014)\n\nOsei-Kuffuor, D. and J.-L. Fattebert,\n\"Accurate and Scalable O(N) Algorithm for First-Principles Molecular-Dynamics\nComputations on Large Parallel Computers\",\nPhys. Rev. Lett. 112, 046401 (2014)\n\nFattebert, J.-L.,\n\"Accelerated Block Preconditioned Gradient method for large scale wave\nfunctions calculations in Density Functional Theory\",\nJ. Comp. Phys. 229 (2) p. 441-452 (2010)\n\nFattebert, J.-L., and F. Gygi,\n\"Linear scaling first-principles molecular dynamics with plane-waves accuracy\",\nPhys. Rev. B, 73, (2006), 115124\n\nFattebert, J.-L., and F. Gygi,\n\"Linear scaling first-principles molecular dynamics with controlled accuracy\",\nComput. Phys. Comm., 162, (2004), pp. 24-36.\n\nFattebert, J.-L., and J. Bernholc,\n\"Towards grid-based O(N) density-functional theory methods:\nOptimized nonorthogonal orbitals and multigrid acceleration\",\nPhysical Review B 62 (3), (2000), p. 1713\n\nRelease\n-------\n\nCopyright (c) 2018, Lawrence Livermore National Security, LLC\nand UT-Battelle, LLC.\n\nProduced at the Lawrence Livermore National Laboratory and\nthe Oak Ridge National Laboratory.\n\nAll rights reserved.\n\nFor release details and restrictions, please read the LICENSE file.\nIt is also linked here:\n- [LICENSE](./LICENSE)\n\n`LLNL-CODE-743438`  `OCEC-17-203`\n","funding_links":[],"categories":[],"sub_categories":[],"project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fllnl%2Fmgmol","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fllnl%2Fmgmol","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fllnl%2Fmgmol/lists"}