xtb-model 0.0.6

Rust wrapper for the extended tight binding program package
Documentation
  • Coverage
  • 65%
    13 out of 20 items documented0 out of 0 items with examples
  • Size
  • Source code size: 89.73 kB This is the summed size of all the files inside the crates.io package for this release.
  • Documentation size: 3.49 MB This is the summed size of all files generated by rustdoc for all configured targets
  • Ø build duration
  • this release: 21s Average build duration of successful builds.
  • all releases: 21s Average build duration of successful builds in releases after 2024-10-23.
  • Links
  • Repository
  • crates.io
  • Dependencies
  • Versions
  • Owners
  • ybyygu

A rust library for evaluation energy and gradient of molecule using XTB.

Install

  • Please refer to xtb’s installation guide for libxtb library dependency.
  • For methods other than GFN2-xTB, GFN1-xTB, and GFN-FF, XTBPATH env var is required for external parameter files.

In ArchLinux, installation of the AUR package xtb-git is sufficient.

References