Merge branch 'main' into blacken

Becksteinlab · Sep 15, 2023 · 00a0d5e · 00a0d5e
2 parents b358058 + 05c3625
commit 00a0d5e
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Showing 3 changed files with 18 additions and 9 deletions.
diff --git a/tests/fileformats/top/test_amber03star.py b/tests/fileformats/top/test_amber03star.py
@@ -13,10 +13,6 @@
 from ...datafiles import datafile
 
 
-@pytest.mark.xfail(
-    gromacs.release().startswith("2022"),
-    reason="issue https://github.com/Becksteinlab/GromacsWrapper/issues/236",
-)
 class TestAmber03star(TopologyTest):
     processed = datafile("fileformats/top/amber03star/processed.top")
     conf = datafile("fileformats/top/amber03star/conf.gro")
@@ -34,3 +30,9 @@ class TestAmber03star(TopologyTest):
         "LI",
         "ZN",
     ]
+
+    @pytest.mark.xfail(gromacs.release().startswith(("2022", "2023")),
+                       reason="issue #236 https://github.com/Becksteinlab/GromacsWrapper/issues/236")
+    def test_mdrun(self, tmpdir, low_performance):
+            super(TestAmber03star, self).test_mdrun(tmpdir, low_performance)
+
diff --git a/tests/fileformats/top/test_amber03w.py b/tests/fileformats/top/test_amber03w.py
@@ -13,10 +13,6 @@
 from ...datafiles import datafile
 
 
-@pytest.mark.xfail(
-    gromacs.release().startswith("2022"),
-    reason="issue https://github.com/Becksteinlab/GromacsWrapper/issues/236",
-)
 class TestAmber03w(TopologyTest):
     processed = datafile("fileformats/top/amber03w/processed.top")
     conf = datafile("fileformats/top/amber03w/conf.gro")
@@ -34,3 +30,9 @@ class TestAmber03w(TopologyTest):
         "LI",
         "ZN",
     ]
+
+    @pytest.mark.xfail(gromacs.release().startswith(("2022", "2023")),
+                       reason="issue #236 https://github.com/Becksteinlab/GromacsWrapper/issues/236")
+    def test_mdrun(self, tmpdir, low_performance):
+            super(TestAmber03w, self).test_mdrun(tmpdir, low_performance)
+
diff --git a/tests/fileformats/top/top.py b/tests/fileformats/top/top.py
@@ -10,7 +10,12 @@
 import numpy as np
 
 from numpy.testing import assert_array_equal
-from pandas.util.testing import assert_frame_equal
+
+try:
+        from pandas.testing import assert_frame_equal
+except ImportError:
+        # old versions of pandas
+        from pandas.util.testing import assert_frame_equal
 
 import pytest