optrs 0.1.0

Forcefield molecule optimization

Coverage
50%
1 out of 2 items documented0 out of 1 items with examples
Size
Source code size: 1.15 MB This is the summed size of all the files inside the crates.io package for this release.
Documentation size: 1.3 MB This is the summed size of all files generated by rustdoc for all configured targets
Ø build duration
this release: 22s Average build duration of successful builds.
all releases: 22s Average build duration of successful builds in releases after 2024-10-23.
Links
Homepage
t-young31/opt-rs
18 1 1
crates.io
Dependencies
Versions
- 0.1.0 (2022-06-11)
Owners

optrs is a lightweight molecular mechanics optimisation code written in rust.

Install the binary with

pip install optrs

Optimise a molecule provided as a .xyz file

optrs molecule.xyz

which will generate opt.xyz in working directory. API examples.