{"id":27383099,"url":"https://github.com/jmwoll/orcaunleashed","last_synced_at":"2025-06-14T13:32:32.606Z","repository":{"id":201479766,"uuid":"96257044","full_name":"jmwoll/ORCAunleashed","owner":"jmwoll","description":"ORCAunleashed provides a minimalistic python interface to the ORCA quantum chemistry package. Thus, ORCA jobs are easily automated via the python programming language.","archived":false,"fork":false,"pushed_at":"2018-04-11T18:54:41.000Z","size":106,"stargazers_count":5,"open_issues_count":0,"forks_count":1,"subscribers_count":1,"default_branch":"master","last_synced_at":"2023-10-19T20:56:42.906Z","etag":null,"topics":["chemistry","computational-chemistry","dft","quantum-chemistry"],"latest_commit_sha":null,"homepage":"","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"gpl-3.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/jmwoll.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}},"created_at":"2017-07-04T22:31:44.000Z","updated_at":"2023-10-19T22:09:42.935Z","dependencies_parsed_at":null,"dependency_job_id":"3d08a4ba-7ce0-4030-b821-6c24a01626f6","html_url":"https://github.com/jmwoll/ORCAunleashed","commit_stats":null,"previous_names":["jmwoll/orcaunleashed"],"tags_count":null,"template":null,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/jmwoll%2FORCAunleashed","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/jmwoll%2FORCAunleashed/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/jmwoll%2FORCAunleashed/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/jmwoll%2FORCAunleashed/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/jmwoll","download_url":"https://codeload.github.com/jmwoll/ORCAunleashed/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":248736905,"owners_count":21153669,"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":["chemistry","computational-chemistry","dft","quantum-chemistry"],"created_at":"2025-04-13T15:35:01.034Z","updated_at":"2025-04-13T15:35:01.904Z","avatar_url":"https://github.com/jmwoll.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"ORCAunleashed provides a very minimalistic python interface to the ORCA quantum chemistry package. Essentially, a single method is provided:\n```\nfrom ORCAunleashed import orca\n\nreporter = orca.run_orca(orca_input=\"!AM1 opt freq\\n\\n*xyz 0 1\\nN 0 0 0\\nN 1 1 1\")\nprint(\"\\n\".join(reporter.output_lines()[-3:-1]))\n# Outputs:\n#     ****ORCA TERMINATED NORMALLY****\n# TOTAL RUN TIME: 0 days 0 hours 0 minutes 15 seconds 0 msec\n```\n\nFor convenience, a single xyzfile can be specified\n```\nfrom ORCAunleashed import orca\n\nreporter = orca.run_orca(orca_input=\"!AM1 opt freq\\n\\n*xyzfile 0 1 guess.xyz\",\n          xyzfile=\"path-to-xyzfile.xyz\")\nprint(reporter.output())\n# Prints out the whole outputfile to screen.\n```\nNote that the xyzfile can be referenced from the input file as \"guess.xyz\".\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fjmwoll%2Forcaunleashed","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fjmwoll%2Forcaunleashed","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fjmwoll%2Forcaunleashed/lists"}