Skip test for AmberTools >= 24.0.

Author: lohedges

tests/Parameters/test_parameters.py

@@ -3,7 +3,13 @@
 
 import BioSimSpace as BSS
 
-from tests.conftest import url, has_openff, has_tleap, has_antechamber
+from tests.conftest import (
+    ambertools_version,
+    url,
+    has_openff,
+    has_tleap,
+    has_antechamber,
+)
 
 
 @pytest.fixture(scope="session")
@@ -170,13 +176,13 @@ def test_smiles_stereo():
 
 
 @pytest.mark.skipif(
-    has_antechamber is False or has_tleap is False,
+    has_antechamber is False or has_tleap is False or ambertools_version >= 24.0,
     reason="Requires AmberTools/antechamber and tLEaP to be installed.",
 )
 def test_acdoctor():
     """
     Test that parameterising negatively charged molecules works when acdoctor
-    is disabled.
+    is disabled. This problem does not occur with AmberTools 24.0 or later.
     """
 
     # Load the molecule.

tests/Sandpit/Exscientia/Parameters/test_parameters.py

@@ -4,6 +4,7 @@
 import BioSimSpace.Sandpit.Exscientia as BSS
 
 from tests.Sandpit.Exscientia.conftest import (
+    ambertools_version,
     url,
     has_openff,
     has_tleap,
@@ -175,13 +176,13 @@ def test_smiles_stereo():
 
 
 @pytest.mark.skipif(
-    has_antechamber is False or has_tleap is False,
+    has_antechamber is False or has_tleap is False or ambertools_version >= 24.0,
     reason="Requires AmberTools/antechamber and tLEaP to be installed.",
 )
 def test_acdoctor():
     """
     Test that parameterising negatively charged molecules works when acdoctor
-    is disabled.
+    is disabled. This problem does not occur with AmberTools 24.0 or later.
     """
 
     # Load the molecule.

tests/Sandpit/Exscientia/conftest.py

@@ -12,7 +12,11 @@
 from BioSimSpace.Sandpit.Exscientia.Units.Time import femtosecond
 from BioSimSpace.Sandpit.Exscientia._SireWrappers import Molecule
 
-from BioSimSpace.Sandpit.Exscientia._Utils import _try_import, _have_imported
+from BioSimSpace.Sandpit.Exscientia._Utils import (
+    command_split,
+    _try_import,
+    _have_imported,
+)
 
 # Store the tutorial URL.
 url = BSS.tutorialUrl()
@@ -27,8 +31,30 @@
         has_amber = True
     else:
         has_amber = False
+
+    import shlex
+    import subprocess
+
+    # Check the AmberTools version.
+
+    proc = subprocess.run(
+        command_split(f"{exe} -V"),
+        shell=False,
+        text=True,
+        stdout=subprocess.PIPE,
+        stderr=subprocess.PIPE,
+    )
+
+    lines = proc.stdout.split("\n")
+
+    try:
+        string = lines[0].replace("sander: Version ", "")
+        ambertools_version = float(string)
+    except:
+        ambertools_version = None
 else:
     has_amber = False
+    ambertools_version = None
 
 # Make sure NAMD is installed.
 try:

tests/conftest.py

@@ -7,7 +7,7 @@
 
 import BioSimSpace as BSS
 
-from BioSimSpace._Utils import _try_import, _have_imported
+from BioSimSpace._Utils import command_split, _try_import, _have_imported
 
 # Store the tutorial URL.
 url = BSS.tutorialUrl()
@@ -22,8 +22,30 @@
         has_amber = True
     else:
         has_amber = False
+
+    import shlex
+    import subprocess
+
+    # Check the AmberTools version.
+
+    proc = subprocess.run(
+        command_split(f"{exe} -V"),
+        shell=False,
+        text=True,
+        stdout=subprocess.PIPE,
+        stderr=subprocess.PIPE,
+    )
+
+    lines = proc.stdout.split("\n")
+
+    try:
+        string = lines[0].replace("sander: Version ", "")
+        ambertools_version = float(string)
+    except:
+        ambertools_version = None
 else:
     has_amber = False
+    ambertools_version = None
 
 # Make sure NAMD is installed.
 try: