{"id":17204269,"url":"https://github.com/andrew-s-rosen/xtb_ase","last_synced_at":"2025-07-07T16:40:06.254Z","repository":{"id":203679549,"uuid":"710106501","full_name":"Andrew-S-Rosen/xtb_ase","owner":"Andrew-S-Rosen","description":"A fully featured ASE calculator for xTB","archived":false,"fork":false,"pushed_at":"2024-10-21T16:39:22.000Z","size":1106,"stargazers_count":17,"open_issues_count":5,"forks_count":3,"subscribers_count":0,"default_branch":"main","last_synced_at":"2025-03-27T11:43:22.078Z","etag":null,"topics":["computational-chemistry"],"latest_commit_sha":null,"homepage":"https://andrew-s-rosen.github.io/xtb_ase/","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/Andrew-S-Rosen.png","metadata":{"files":{"readme":"README.md","changelog":"CHANGELOG.md","contributing":null,"funding":null,"license":"LICENSE.md","code_of_conduct":"CODE_OF_CONDUCT.md","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":"2023-10-26T03:12:13.000Z","updated_at":"2025-03-05T00:41:38.000Z","dependencies_parsed_at":null,"dependency_job_id":"b0b01205-11ef-4b37-a427-75148bce228e","html_url":"https://github.com/Andrew-S-Rosen/xtb_ase","commit_stats":null,"previous_names":["quantum-accelerators/xtb-ase"],"tags_count":0,"template":false,"template_full_name":"Quantum-Accelerators/template","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Andrew-S-Rosen%2Fxtb_ase","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Andrew-S-Rosen%2Fxtb_ase/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Andrew-S-Rosen%2Fxtb_ase/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Andrew-S-Rosen%2Fxtb_ase/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/Andrew-S-Rosen","download_url":"https://codeload.github.com/Andrew-S-Rosen/xtb_ase/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":248783270,"owners_count":21160899,"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":["computational-chemistry"],"created_at":"2024-10-15T02:21:14.266Z","updated_at":"2025-04-13T21:21:07.565Z","avatar_url":"https://github.com/Andrew-S-Rosen.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# xtb_ase\n\n![tests](https://github.com/quantum-accelerators/xtb_ase/actions/workflows/tests.yaml/badge.svg)\n\nA fully featured ASE calculator for the [xTB code](https://xtb-docs.readthedocs.io/en/latest/). It is maintained by the [Rosen Research Group](https://rosen.cbe.princeton.edu/) at Princeton University.\n\n## Documentation\n\n\u003cp align=\"center\"\u003e\n  📖 \u003ca href=\"https://andrew-s-rosen.github.io/xtb_ase/\"\u003e\u003cb\u003e\u003ci\u003eRead the Documentation!\u003c/i\u003e\u003c/b\u003e\u003c/a\u003e 📖\n\u003c/p\u003e\n\n## Motivation\n\nThe [`xtb` package](https://github.com/grimme-lab/xtb) is an excellent program that provides unified access to various extended tight-binding quantum chemistry methods.\n\nThere are several pre-existing Pythonic interfaces to the xTB suite of methods. The most notable include [`tblite`](https://github.com/tblite/tblite) and the now-deprecated [`xtb-python`](https://github.com/grimme-lab/xtb-python). However, these interfaces do not provide full access to all the functionality of `xtb`, making their utility somewhat limited.\n\nThe `xtb_ase` package aims to provide a fully featured [Atomic Simulation Environment (ASE)](https://gitlab.com/ase/ase) calculator for `xtb`. The `xtb_ase` package calls the `xtb` executable directly, uses [cclib](https://github.com/cclib/cclib) for the output parsing, and uses [Jinja](https://github.com/pallets/jinja) for the input file templating. This combination enables a lightweight and flexible interface to `xtb` that is fully compatible with the ASE framework.\n\n## License\n\n`xtb_ase` is released under a [BSD 3-Clause license](https://github.com/quantum-accelerators/xtb_ase/blob/main/LICENSE.md).\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fandrew-s-rosen%2Fxtb_ase","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fandrew-s-rosen%2Fxtb_ase","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fandrew-s-rosen%2Fxtb_ase/lists"}