From bcc3572ae754e5b6d2d891b190697b7095f66559 Mon Sep 17 00:00:00 2001 From: Tingzheng Hou <25351437+htz1992213@users.noreply.github.com> Date: Mon, 5 Feb 2024 12:15:45 +0800 Subject: [PATCH] add additional tol for volume --- tests/test_volume.py | 36 ++++++++++++++++++------------------ 1 file changed, 18 insertions(+), 18 deletions(-) diff --git a/tests/test_volume.py b/tests/test_volume.py index f0018e9c..9a2f893e 100644 --- a/tests/test_volume.py +++ b/tests/test_volume.py @@ -28,23 +28,23 @@ def test_molecular_volume(self) -> None: lipf6_volume_3 = molecular_volume(self.lipf6, radii_type="Lange") lipf6_volume_4 = molecular_volume(self.lipf6, radii_type="pymatgen") lipf6_volume_5 = molecular_volume(self.lipf6, molar_volume=False) - assert_allclose(lipf6_volume_1, 47.62) - assert_allclose(lipf6_volume_2, 43.36) - assert_allclose(lipf6_volume_3, 41.49) - assert_allclose(lipf6_volume_4, 51.94) - assert_allclose(lipf6_volume_5, 79.08) + assert_allclose(lipf6_volume_1, 47.62, atol=0.01) + assert_allclose(lipf6_volume_2, 43.36, atol=0.01) + assert_allclose(lipf6_volume_3, 41.49, atol=0.01) + assert_allclose(lipf6_volume_4, 51.94, atol=0.01) + assert_allclose(lipf6_volume_5, 79.08, atol=0.01) ec_volume_1 = molecular_volume(self.ec) ec_volume_2 = molecular_volume(self.ec, exclude_h=False) ec_volume_3 = molecular_volume(self.ec, res=1.0) ec_volume_4 = molecular_volume(self.ec, radii_type="Lange") ec_volume_5 = molecular_volume(self.ec, radii_type="pymatgen") ec_volume_6 = molecular_volume(self.ec, molar_volume=False) - assert_allclose(ec_volume_1, 38.44) - assert_allclose(ec_volume_2, 43.17) - assert_allclose(ec_volume_3, 40.95) - assert_allclose(ec_volume_4, 41.07) - assert_allclose(ec_volume_5, 38.44) - assert_allclose(ec_volume_6, 63.83) + assert_allclose(ec_volume_1, 38.44, atol=0.01) + assert_allclose(ec_volume_2, 43.17, atol=0.01) + assert_allclose(ec_volume_3, 40.95, atol=0.01) + assert_allclose(ec_volume_4, 41.07, atol=0.01) + assert_allclose(ec_volume_5, 38.44, atol=0.01) + assert_allclose(ec_volume_6, 63.83, atol=0.01) litfsi_volume_1 = molecular_volume(self.litfsi) litfsi_volume_2 = molecular_volume(self.litfsi, exclude_h=False) litfsi_volume_3 = molecular_volume(self.litfsi, res=1.0) @@ -52,13 +52,13 @@ def test_molecular_volume(self) -> None: litfsi_volume_5 = molecular_volume(self.litfsi, radii_type="pymatgen") litfsi_volume_6 = molecular_volume(self.litfsi, molar_volume=False) litfsi_volume_7 = molecular_volume(self.litfsi, mode="act", x_size=8, y_size=8, z_size=8) - assert_allclose(litfsi_volume_1, 100.16) - assert_allclose(litfsi_volume_2, 100.16) - assert_allclose(litfsi_volume_3, 99.37) - assert_allclose(litfsi_volume_4, 90.78) - assert_allclose(litfsi_volume_5, 105.31) - assert_allclose(litfsi_volume_6, 166.32) - assert_allclose(litfsi_volume_7, 124.66) + assert_allclose(litfsi_volume_1, 100.16, atol=0.01) + assert_allclose(litfsi_volume_2, 100.16, atol=0.01) + assert_allclose(litfsi_volume_3, 99.37, atol=0.01) + assert_allclose(litfsi_volume_4, 90.78, atol=0.01) + assert_allclose(litfsi_volume_5, 105.31, atol=0.01) + assert_allclose(litfsi_volume_6, 166.32, atol=0.01) + assert_allclose(litfsi_volume_7, 124.66, atol=0.01) if __name__ == "__main__":