From e7929de762919d0014a7d7098c7a27e4e29fd2a5 Mon Sep 17 00:00:00 2001
From: Tingzheng Hou <25351437+htz1992213@users.noreply.github.com>
Date: Mon, 5 Feb 2024 12:10:06 +0800
Subject: [PATCH] change assertion format

---
 tests/test_volume.py | 37 +++++++++++++++++++------------------
 1 file changed, 19 insertions(+), 18 deletions(-)

diff --git a/tests/test_volume.py b/tests/test_volume.py
index 2f2efcba..f0018e9c 100644
--- a/tests/test_volume.py
+++ b/tests/test_volume.py
@@ -3,6 +3,7 @@
 import os
 import unittest
 
+from numpy.testing import assert_allclose
 from pymatgen.core import Molecule
 
 from mdgo.util.volume import molecular_volume
@@ -27,23 +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 lipf6_volume_1 == 47.62
-        assert lipf6_volume_2 == 43.36
-        assert lipf6_volume_3 == 41.49
-        assert lipf6_volume_4 == 51.94
-        assert lipf6_volume_5 == 79.08
+        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)
         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 ec_volume_1 == 38.44
-        assert ec_volume_2 == 43.17
-        assert ec_volume_3 == 40.95
-        assert ec_volume_4 == 41.07
-        assert ec_volume_5 == 38.44
-        assert ec_volume_6 == 63.83
+        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)
         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)
@@ -51,13 +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 litfsi_volume_1 == 100.16
-        assert litfsi_volume_2 == 100.16
-        assert litfsi_volume_3 == 99.37
-        assert litfsi_volume_4 == 90.78
-        assert litfsi_volume_5 == 105.31
-        assert litfsi_volume_6 == 166.32
-        assert litfsi_volume_7 == 124.66
+        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)
 
 
 if __name__ == "__main__":