{"id":19339525,"url":"https://github.com/becksteinlab/mdworks","last_synced_at":"2025-04-23T02:30:48.653Z","repository":{"id":87423798,"uuid":"57258365","full_name":"Becksteinlab/mdworks","owner":"Becksteinlab","description":"molecular dynamics, with Fireworks!","archived":false,"fork":false,"pushed_at":"2017-11-21T23:50:55.000Z","size":34,"stargazers_count":7,"open_issues_count":5,"forks_count":1,"subscribers_count":5,"default_branch":"master","last_synced_at":"2025-04-02T06:43:06.751Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":"","language":"Python","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/Becksteinlab.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":"2016-04-28T00:41:00.000Z","updated_at":"2022-05-14T22:21:09.000Z","dependencies_parsed_at":null,"dependency_job_id":"d42ad754-bcd5-483e-bd3d-09e0bfdcced8","html_url":"https://github.com/Becksteinlab/mdworks","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/Becksteinlab%2Fmdworks","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Becksteinlab%2Fmdworks/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Becksteinlab%2Fmdworks/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Becksteinlab%2Fmdworks/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/Becksteinlab","download_url":"https://codeload.github.com/Becksteinlab/mdworks/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":250357552,"owners_count":21417305,"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":"2024-11-10T03:22:42.145Z","updated_at":"2025-04-23T02:30:48.625Z","avatar_url":"https://github.com/Becksteinlab.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"## mdworks: molecular dynamics, with Fireworks!\n\n``mdworks`` is a package for building fire-and-forget automated workflows for\nperforming molecular dynamics simulation using\n[Fireworks](https://materialsproject.github.io/fireworks/). It implements both\ngeneral-purpose and engine-specific building blocks, making it easy to build\ncommon workflows and simple enough to construct more complex ones.\n\nIn addition to basic building blocks, we hope to include implementations of\nworkflows that encode complex simulation schemes, especially enhanced-sampling\nmethods that require many simulations to progress.\n\nThis is very much a pre-alpha package. It is not API stable. Please use the issue\ntracker for discussion, bug reports, and requests.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fbecksteinlab%2Fmdworks","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fbecksteinlab%2Fmdworks","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fbecksteinlab%2Fmdworks/lists"}