From e5ea309e21ede74a6b3615c0eb9d9addfe935561 Mon Sep 17 00:00:00 2001
From: Michele Nottoli <michele.nottoli@gmail.com>
Date: Tue, 7 Nov 2023 15:12:02 +0100
Subject: [PATCH] Checking also Coulomb descriptors.
---
tests/test_extrapolation.py | 8 +++++---
1 file changed, 5 insertions(+), 3 deletions(-)
diff --git a/tests/test_extrapolation.py b/tests/test_extrapolation.py
index c8d2f91..fde327c 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],
--
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