Merge pull request #86 from molssi-seamm/dev

Bugfix: error if OpenEye not available

HISTORY.rst

@@ -1,6 +1,10 @@
 =======
 History
 =======
+2024.11.23 -- Bugfix: error if OpenEye not available
+    * Fixed an issue with the import of OpenEye that caused an error if OpenEye was not
+      available.
+
 2024.11.21.1 -- Versions of openbabel, openeye, and rdkit
     * Added functions to get the versions of openbabel, openeye, and rdkit that are
       installed.

Makefile

@@ -63,7 +63,8 @@ format: ## reformat with with yapf and isort
 	black --extend-exclude '_version.py' $(MODULE) tests
 
 test: ## run tests quickly with the default Python
-	pytest --disable-warnings -rP --openeye tests/
+	#	pytest --disable-warnings -rP --openeye tests/
+	pytest --disable-warnings -rP tests/
 
 coverage: ## check code coverage quickly with the default Python
 	pytest -v --cov=$(MODULE) --cov-report term --color=yes tests/

molsystem/__init__.py

@@ -25,7 +25,11 @@
 from .cell import Cell  # noqa: F401
 from .properties import standard_properties, add_properties_from_file  # noqa: F401
 from .openbabel import openbabel_version  # noqa: F401
-from .openeye import openeye_version  # noqa: F401
+
+try:
+    from .openeye import openeye_version  # noqa: F401
+except ImportError:
+    pass
 from .rdkit_ import rdkit_version  # noqa: F401
 
 

molsystem/openeye.py

@@ -6,7 +6,7 @@
 
 try:
     from openeye import oechem
-except ModuleNotFoundError:
+except ImportError:
     oechem_available = False
     oechem_licensed = False
 else:

molsystem/smiles.py

@@ -6,7 +6,7 @@
 
 try:
     from openeye import oechem
-except ModuleNotFoundError:
+except ImportError:
     oechem_available = False
     oechem_licensed = False
 else:
@@ -15,7 +15,7 @@
 
 try:
     from openeye import oeomega
-except ModuleNotFoundError:
+except ImportError:
     oeomega_available = False
     oeomega_licensed = False
 else: