A rust library for evaluation energy and gradient of molecule using [XTB](https://github.com/grimme-lab/xtb).
# Install
- Please refer to [xtb’s installation guide](https://github.com/grimme-lab/xtb#installation) for libxtb library dependency.
- For methods other than GFN2-xTB, GFN1-xTB, and GFN-FF, [XTBPATH](https://xtb-docs.readthedocs.io/en/latest/setup.html?#environment-variables-for-xtb) env var is
required for external parameter files.
In ArchLinux, installation of the AUR package [xtb-git](https://aur.archlinux.org/packages/xtb-git/) is sufficient.
# References
- [grimme-lab/xtb-python: Python API for the extended tight binding program package](https://github.com/grimme-lab/xtb-python)
- [grimme-lab/xtb: Semiempirical Extended Tight-Binding Program Package](https://github.com/grimme-lab/xtb)