1 unstable release
| 0.1.0 | Jun 11, 2022 |
|---|
#726 in Science
26 downloads per month
670KB
4K
SLoC
Contains (Zip file, 305KB) src/common/logo.key
optrs is a lightweight molecular mechanics optimisation code written in rust.
Installation
Install the binary with
pip install optrs
or the Python API.
Usage
Optimise a molecule provided as a .xyz file
optrs molecule.xyz
which will generate opt.xyz in working directory. API examples.
Features
Dependencies
~5–12MB
~115K SLoC