.. _examples:


***************
Examples 
***************

In the chilli_py/chilli_py/tests directory 
you can find various tests. 

.. _installing-docdir:

Bash examples 
=============

You can check the basic functionality of chilli 
using the following command. 

.. code-block:: bash
   :caption: Check chilli.py [chilli_py] 
   :name: check-chilli-py

   cd chilli_py/chilli_py/tests/
   python3 -m pytest tests.py 

Python examples
===============

A simple test calculation can be performed 
with the following example. 

.. code-block:: python
   :caption: simple_run_example.py
   :name: simple-run-example-py

   from chilli_py.simple_run import run 
   run("H2O","RKS")

A basic example using H2O and RHF may look like
the following script. 

.. code-block:: python
   :caption: basic_example.py
   :name: basix-example-py


   from chilli_py.atoms import atoms_from_xyz
   from chilli_py.RHF import RHF
   from chilli_py import __path__ as pkg_path
   
   def basic_example():
       """
           basic_example
           Run chilli_py calculation. 
       """
       print('RHF, chilli_py')
       f_xyz = pkg_path[0]+"/structs"+"/H2O.xyz"
       atoms = atoms_from_xyz(f_xyz)
       rhf = RHF(atoms,
                basis_name="sto-3g",
                use_avg=True,
                maxiter=300,
                Etol=1e-6)
       rhf.kernel()
       return rhf.Etot
   
   if __name__ == "__main__":
       basic_example()