diff --git a/tests/test_extrapolation.py b/tests/test_extrapolation.py index a727c4c106d120b347da0a9e546350d0877c92be..c8d2f91c0cc0421de7ccc7d40b3f47ad4d3f93f9 100644 --- a/tests/test_extrapolation.py +++ b/tests/test_extrapolation.py @@ -12,7 +12,9 @@ SMALL = 1e-10 THRESHOLD = 1e-2 @pytest.mark.parametrize("datafile", ["urea.json", "glucose.json"]) -def test_extrapolation(datafile): +@pytest.mark.parametrize("fitting", ["leastsquare", "qtr"]) +@pytest.mark.parametrize("regularization", [0.0, 1e-6, 5e-6]) +def test_extrapolation(datafile, fitting, regularization): # load test data from json file data = utils.load_json(f"tests/{datafile}") @@ -26,7 +28,8 @@ def test_extrapolation(datafile): assert n < nframes # initialize an extrapolator - extrapolator = gext.Extrapolator(nelectrons, nbasis, natoms, nsteps=n) + extrapolator = gext.Extrapolator(nelectrons, nbasis, natoms, + nsteps=n, fitting=fitting, fitting_regularization=regularization) # load data in the extrapolator up to index n - 1 for (coords, coeff, overlap) in zip(data["trajectory"][:n],