https://github.com/andrew-s-rosen/xtb_ase
A fully featured ASE calculator for xTB
https://github.com/andrew-s-rosen/xtb_ase
computational-chemistry
Last synced: about 1 year ago
JSON representation
A fully featured ASE calculator for xTB
- Host: GitHub
- URL: https://github.com/andrew-s-rosen/xtb_ase
- Owner: Andrew-S-Rosen
- License: bsd-3-clause
- Created: 2023-10-26T03:12:13.000Z (over 2 years ago)
- Default Branch: main
- Last Pushed: 2024-10-21T16:39:22.000Z (over 1 year ago)
- Last Synced: 2025-03-27T11:43:22.078Z (over 1 year ago)
- Topics: computational-chemistry
- Language: Python
- Homepage: https://andrew-s-rosen.github.io/xtb_ase/
- Size: 1.05 MB
- Stars: 17
- Watchers: 0
- Forks: 3
- Open Issues: 5
-
Metadata Files:
- Readme: README.md
- Changelog: CHANGELOG.md
- License: LICENSE.md
- Code of conduct: CODE_OF_CONDUCT.md
Awesome Lists containing this project
README
# xtb_ase
A 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.
## Documentation
📖 Read the Documentation! 📖
## Motivation
The [`xtb` package](https://github.com/grimme-lab/xtb) is an excellent program that provides unified access to various extended tight-binding quantum chemistry methods.
There 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.
The `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.
## License
`xtb_ase` is released under a [BSD 3-Clause license](https://github.com/quantum-accelerators/xtb_ase/blob/main/LICENSE.md).