Welcome to stko’s documentation!
Install
stko
can be installed directly with pip:
$ pip install stko
Dependencies
The software packages we offer optimizers are also depencies depending on the desired functions used. These are:
Overview
stko is a Python library which
performs optimizations and calculations on complex molecules built using
stk. In the case of
optimizations, a clone of stk.Molecule
is returned. For
calculators, a Results
class are used to calculate and extract
properties of an stk.Molecule
.
Examples
For every class (including Calculator
, Optimizer
), there are small
examples of usage on the associated docs page. We have a page dedicated to
analysing cage structures. There are also some examples
for stko
usage available here.
These cover: