diff --git a/tests/test_extrapolation.py b/tests/test_extrapolation.py index c8d2f91c0cc0421de7ccc7d40b3f47ad4d3f93f9..fde327c2cd768581755185373ece8f8090f1f038 100644 --- a/tests/test_extrapolation.py +++ b/tests/test_extrapolation.py @@ -9,12 +9,13 @@ import gext.grassmann import utils SMALL = 1e-10 -THRESHOLD = 1e-2 +THRESHOLD = 2e-2 @pytest.mark.parametrize("datafile", ["urea.json", "glucose.json"]) @pytest.mark.parametrize("fitting", ["leastsquare", "qtr"]) @pytest.mark.parametrize("regularization", [0.0, 1e-6, 5e-6]) -def test_extrapolation(datafile, fitting, regularization): +@pytest.mark.parametrize("descriptor", ["distance", "coulomb"]) +def test_extrapolation(datafile, fitting, regularization, descriptor): # load test data from json file data = utils.load_json(f"tests/{datafile}") @@ -29,7 +30,8 @@ def test_extrapolation(datafile, fitting, regularization): # initialize an extrapolator extrapolator = gext.Extrapolator(nelectrons, nbasis, natoms, - nsteps=n, fitting=fitting, fitting_regularization=regularization) + nsteps=n, fitting=fitting, fitting_regularization=regularization, + descriptor=descriptor) # load data in the extrapolator up to index n - 1 for (coords, coeff, overlap) in zip(data["trajectory"][:n],