{"id":13732379,"url":"https://github.com/lumol-org/lumol","last_synced_at":"2025-05-08T06:32:07.135Z","repository":{"id":32667138,"uuid":"36255509","full_name":"lumol-org/lumol","owner":"lumol-org","description":"Universal extensible molecular simulation engine","archived":false,"fork":false,"pushed_at":"2024-02-09T13:15:58.000Z","size":4750,"stargazers_count":191,"open_issues_count":42,"forks_count":18,"subscribers_count":13,"default_branch":"master","last_synced_at":"2024-10-31T12:09:34.089Z","etag":null,"topics":["atomistic-simulations","computational-chemistry","molecular-dynamics","molecular-simulation","monte-carlo"],"latest_commit_sha":null,"homepage":"http://lumol.org/","language":"Rust","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"bsd-3-clause","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/lumol-org.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":"Contributing.md","funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null}},"created_at":"2015-05-25T21:28:53.000Z","updated_at":"2024-10-30T13:12:17.000Z","dependencies_parsed_at":"2022-09-11T21:11:52.608Z","dependency_job_id":null,"html_url":"https://github.com/lumol-org/lumol","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/lumol-org%2Flumol","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lumol-org%2Flumol/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lumol-org%2Flumol/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lumol-org%2Flumol/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/lumol-org","download_url":"https://codeload.github.com/lumol-org/lumol/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":224708216,"owners_count":17356501,"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":["atomistic-simulations","computational-chemistry","molecular-dynamics","molecular-simulation","monte-carlo"],"created_at":"2024-08-03T02:01:54.969Z","updated_at":"2024-11-14T23:32:13.896Z","avatar_url":"https://github.com/lumol-org.png","language":"Rust","funding_links":[],"categories":["Rust"],"sub_categories":[],"readme":"# Lumol molecular simulation engine\n\n[![Build Status](https://travis-ci.org/lumol-org/lumol.svg?branch=master)](https://travis-ci.org/lumol-org/lumol)\n[![Coverage](https://codecov.io/gh/lumol-org/lumol/branch/master/graph/badge.svg)](https://codecov.io/gh/lumol-org/lumol)\n[![Documentation](https://img.shields.io/badge/documentation-latest-brightgreen.svg)](https://lumol-org.github.io/lumol/latest/index.html)\n[![Gitter](https://badges.gitter.im/lumol-org/lumol.svg)](https://gitter.im/lumol-org/lumol)\n\nLumol is a classical molecular simulation engine that provides a solid base for\ndeveloping new algorithms and methods. Using Lumol, you can customize the\nbehavior of all the algorithms in a simulation. Adding a new force field,\ncustomizing Monte Carlo moves or molecular dynamics integrators is easy and well\ndocumented.\n\nLumol goals are to be flexible, reliable and extensible. For us, this means that\nthis software should be:\n\n- **flexible**: the code can simulate all kind of systems, from proteins to\n  crystals, using various methods: molecular dynamics, Monte Carlo, *etc.*\n- **reliable**: the code is well tested, both at the function level; and at the\n  simulation level, checking thermodynamic properties of the systems;\n- **extendable**: the code is modular, object-oriented, well documented,\n  open-source, and easy to read.\n\nLumol is actively developed, and should be considered as alpha software. If\nyou are interested, have some questions or want to participate, you can open a\n[Github issue][issues] or go to the project [chat room][Gitter].\n\n## Features\n\n- Pair, molecular and electrostatic interactions (with Ewald or Wolf methods);\n- Energy minimization;\n- Molecular dynamics simulations in the NVE, NVT and NPT ensembles;\n- Monte Carlo simulations in the NVT ensemble;\n- and many others! Have a look at the [documentation](#documentation) for more\n  information\n\n## Getting started\n\nLumol provides both a command line tool for running simulations; and a Rust\nlibrary for writing your own simulations algorithms using the pre-existing\nbuilding blocks.\n\n### Documentation\n\nDocumentation is hosted [here](http://lumol-org.github.io/lumol), and separated\nin multiple parts:\n\n- The [user manual][user_manual] contains information about the general\n  concepts of systems and simulations used in Lumol. Additionally, it has\n  tutorials on how to use and extend Lumol. Use this documentation if you want\n  to know basic concepts and how they are used in Lumol.\n- The [input reference][input_reference] contains information about - well,\n  the input file system of Lumol.\n  Use this document if you want to use Lumol as a command line tool\n  without writing code.\n- To use Lumol as a library inside your own code, we have a [developer\n  documentation][devdoc], which contains documentation for all the library\n  public functions, and examples for most of them.\n\n### Installation as a command line tool\n\nYou will need a stable Rust compiler, [grab one][Rust] if you do not have one\nyet. Then, you can download the code, build it and install it by running:\n\n```bash\ncargo install --git https://github.com/lumol-org/lumol\n```\n\nThis will produce the a `lumol` binary in `~/.cargo/bin`.\n\n### Usage as a library\n\nYou can add Lumol as a dependency in your project's `Cargo.toml`:\n\n```toml\n[dependencies]\nlumol = {git = \"https://github.com/lumol-org/lumol\"}\n```\n\nA tutorial about how to implement new algorithms in Lumol is coming. While\nwaiting, you can ask your questions [here][Gitter].\n\n## Contributing\n\nIf you want to contribute to Lumol, there are several ways to go: improving the\ndocumentation and helping with language issues; testing the code on your systems\nto find bugs; adding new algorithms and potentials; providing feature requests.\nPlease come by and [talk with us][Gitter] a bit before staring new work, or open\nan [issue][issues] to discuss improvements. We also have\n[recommendations][contributing] for contributors.\n\nSee the [AUTHORS](AUTHORS) file for a list of contributors to the code.\n\n## License\n\nThis software is licensed under the BSD license, see the LICENSE file for legal\ntext.\n\nUnless you explicitly state otherwise, any contribution intentionally submitted\nfor inclusion in the work by you, shall be licensed under the same BSD license,\nwithout any additional terms or conditions.\n\n[Rust]: https://www.rust-lang.org/downloads.html\n[Gitter]: https://gitter.im/lumol-org/lumol\n[issues]: https://github.com/lumol-org/lumol/issues/new\n[contributing]: Contributing.md\n[user_manual]: http://lumol-org.github.io/lumol/latest/book/\n[input_reference]: http://lumol-org.github.io/lumol/latest/book/\n[devdoc]: http://lumol-org.github.io/lumol/latest/lumol/\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Flumol-org%2Flumol","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Flumol-org%2Flumol","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Flumol-org%2Flumol/lists"}