{"id":28780984,"url":"https://github.com/andreww/elastic-constants","last_synced_at":"2025-09-11T16:45:58.573Z","repository":{"id":933006,"uuid":"704696","full_name":"andreww/elastic-constants","owner":"andreww","description":"Scripts to calculate elastic properties from a set of strained structures","archived":false,"fork":false,"pushed_at":"2024-07-03T13:11:43.000Z","size":1212,"stargazers_count":19,"open_issues_count":8,"forks_count":16,"subscribers_count":6,"default_branch":"master","last_synced_at":"2025-09-09T07:50:47.798Z","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":"other","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/andreww.png","metadata":{"files":{"readme":"README","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}},"created_at":"2010-06-05T11:43:27.000Z","updated_at":"2025-05-06T12:56:06.000Z","dependencies_parsed_at":"2022-08-16T11:30:58.185Z","dependency_job_id":null,"html_url":"https://github.com/andreww/elastic-constants","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/andreww/elastic-constants","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/andreww%2Felastic-constants","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/andreww%2Felastic-constants/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/andreww%2Felastic-constants/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/andreww%2Felastic-constants/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/andreww","download_url":"https://codeload.github.com/andreww/elastic-constants/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/andreww%2Felastic-constants/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":274672453,"owners_count":25328547,"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","status":"online","status_checked_at":"2025-09-11T02:00:13.660Z","response_time":74,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":true,"can_crawl_api":true,"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":"2025-06-17T18:09:03.329Z","updated_at":"2025-09-11T16:45:58.510Z","avatar_url":"https://github.com/andreww.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"The primary use of this script is as an alternative, Open, back-end to\nMaterials Studio's 'Calculate Elastic Constants' feature.\n\nIt was designed with CASTEP in mind, and only deals with the set of strains\nthat Materials Studio generates. As well as CASTEP's native formats, it also\naccepts input in CML format, and can generate CML output. It also has the\noption to generate an at-a-glance view, which allows the user to verify the\nsuccess, or otherwise, of all of the various linear fits.\n\nIt should be fairly easy to convert/generalize it for other strains and\nsimulation codes.\n\n\nSupported Strain Patterns\n-------------------------\n\nCubic: e1+e4\nHexagonal: e3 and e1+e4\nTrigonal-High (32, 3m, -3m): e1 and e3+e4\nTrigonal-Low (3, -3): e1 and e3+e4\nTetragonal: e1+e4 and e3+e6\nOrthorhombic: e1+e4 and e2+e5 and e3+e6\nMonoclinic: e1+e4 and e3+e6 and e2 and e5\nTriclinic: e1 to e6 separately \n\nDependencies\n------------\n\nThe script is written in Python, so you must have that installed. I use Python 2.5, but earlier versions might work too. \n\nSciPy (http://www.scipy.org/)\n\n(Optional) For CML input/output, you'll need Golem (http://www.lexical.org.uk/golem/), and lxml (http://codespeak.net/lxml/).\n\n(Optional) For graphical output, you'll need Matplotlib (http://matplotlib.sourceforge.net/).\n\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fandreww%2Felastic-constants","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fandreww%2Felastic-constants","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fandreww%2Felastic-constants/lists"}