optrs
| Crates.io | optrs |
| lib.rs | optrs |
| version | 0.1.0 |
| created_at | 2022-06-11 14:20:21.766473+00 |
| updated_at | 2022-06-11 14:20:21.766473+00 |
| description | Forcefield molecule optimization |
| homepage | https://github.com/t-young31/opt-rs |
| repository | https://github.com/t-young31/opt-rs |
| max_upload_size | |
| id | 604109 |
| size | 1,157,034 |
Tom Young (t-young31)
documentation
README
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.