3. Examples

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

3.1. Bash examples

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

Check chilli.py [chilli_py]

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

3.2. Python examples

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

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.

basic_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()