test_basic.py

import pytest

# Now you can import your custom module
import pyms3d_core as pyms3d

def basic_hydrogen_dataset_test():
    try:
        df = "testing/Hydrogen_128x128x128.raw"
        dim      = (128,128,128)
        pyms3d.select_device()
        
        msc = pyms3d.MsComplex()
        msc.compute_bin(df,dim)
    except Exception as e: 
         pytest.fail("Error on processing the hydrogen dataset..")

    try:
        msc.simplify_pers(thresh=0.05)
    except Exception as e:  
        pytest.fail("Error on simplifying the processed hydrogen data")


    #numerical test based on the known outcomes from the hydrogen dataset
    correctNumberOfMinima=1
    correctNumberOfSaddle1=1
    correctNumberOfSaddle2=5
    correctNumberOfMaxima=4

    #if any of these are triggered, it means the package is not calculating the number of critical points correctly
    assert(correctNumberOfMinima==len(msc.cps(0)))
    assert(correctNumberOfSaddle1==len(msc.cps(1)))
    assert(correctNumberOfSaddle2==len(msc.cps(2)))
    assert(correctNumberOfMaxima==len(msc.cps(3)))

def test_data():
    basic_hydrogen_dataset_test()

def test_has_required_hardware():
    try:
        pyms3d.select_device()
    except Exception as e:  
        pytest.fail("Error on finding the required GPU and hardware for OpenCL initialisation..")

def test_msc_datastructure():
    try:
        msc = pyms3d.MsComplex()
    except Exception as e:  
        pytest.fail("Error on creating the msc object")

if __name__ == "__main__":
    df = "testing/Hydrogen_128x128x128.raw"
    dim      = (128,128,128)

    pyms3d.select_device()

    msc = pyms3d.MsComplex()
    msc.compute_bin(df,dim)

    msc.simplify_pers(thresh=0.05)

    print(len(msc.cps(0)))
    print(len(msc.cps(1)))
    print(len(msc.cps(2)))
    print(len(msc.cps(3)))