Configuration Patches

cmake/ase.cmake

@@ -13,19 +13,22 @@
 # limitations under the License.
 
 include_guard()
-include(python/python)
 
-#[[[ Determines if ASE is installed.
-#
-#  At present FriendZone can not install
-#]]
-function(find_ase)
-    assert_python_module("ase")
-    message("Found ASE: ${ASE_FOUND}")
-endfunction()
+if("${BUILD_PYBIND11_PYBINDINGS}")
+    include(python/python)
+
+    #[[[ Determines if ASE is installed.
+    #
+    #  At present FriendZone can not install
+    #]]
+    function(find_ase)
+        assert_python_module("ase")
+        message("Found ASE: ${ASE_FOUND}")
+    endfunction()
 
-if("${ENABLE_ASE}")
-    find_ase()
+    if("${ENABLE_ASE}")
+        find_ase()
+    endif()
 endif()
 
 add_library(ase INTERFACE)

cmake/nwchem.cmake

@@ -13,22 +13,25 @@
 # limitations under the License.
 
 include_guard()
-include(python/python)
 
-#[[[ Determines if NWChem and the necessary Python interface are installed.
-#
-#  At present FriendZone can not install
-#]]
-function(find_nwchem)
-    find_program(NWCHEM_FOUND nwchem REQUIRED)
-    assert_python_module("qcelemental")
-    assert_python_module("qcengine")
-    assert_python_module("networkx")
-    message("Found nwchem: ${NWCHEM_FOUND}")
-endfunction()
+if("${BUILD_PYBIND11_PYBINDINGS}")
+    include(python/python)
+
+    #[[[ Determines if NWChem and the necessary Python interface are installed.
+    #
+    #  At present FriendZone can not install
+    #]]
+    function(find_nwchem)
+        find_program(NWCHEM_FOUND nwchem REQUIRED)
+        assert_python_module("qcelemental")
+        assert_python_module("qcengine")
+        assert_python_module("networkx")
+        message("Found nwchem: ${NWCHEM_FOUND}")
+    endfunction()
 
-if("${ENABLE_NWCHEM}")
-    find_nwchem()
+    if("${ENABLE_NWCHEM}")
+        find_nwchem()
+    endif()
 endif()
 
 add_library(nwchem INTERFACE)

src/python/friendzone/nwx2ase/__init__.py

@@ -13,7 +13,9 @@
 # limitations under the License.
 
 from ..friends import is_friend_enabled
-from .nwchem_via_ase import NWChemEnergyViaASE, NWChemGradientViaASE
+
+if is_friend_enabled("ase"):
+    from .nwchem_via_ase import NWChemEnergyViaASE, NWChemGradientViaASE
 
 
 def load_ase_modules(mm):

tests/python/unit_tests/nwx2ase/test_chemical_system_conversions.py

@@ -14,12 +14,15 @@
 
 import unittest
 
-from ase import Atoms
-from friendzone.nwx2ase.chemical_system_conversions import (
-    chemical_system2atoms,
-)
+from friendzone.friends import is_friend_enabled
 from molecules import make_h2, make_h2o
 
+if is_friend_enabled("ase"):
+    from ase import Atoms
+    from friendzone.nwx2ase.chemical_system_conversions import (
+        chemical_system2atoms,
+    )
+
 
 def compare_ase(self, lhs, rhs):
     for lhs_Z, rhs_Z in zip(
@@ -63,3 +66,7 @@ def test_h2o(self):
         h2o_nwx = make_h2o()
         ase_mol = chemical_system2atoms(h2o_nwx)
         compare_ase(self, ase_mol, corr)
+
+    def setUp(self):
+        if not is_friend_enabled("ase"):
+            self.skipTest("ASE is not enabled!")

tests/python/unit_tests/nwx2ase/test_nwchem_via_ase.py

@@ -65,7 +65,10 @@ def test_ccsd_t(self):
         self.assertAlmostEqual(np.array(egy), -1.122251361965036, places=4)
 
     def setUp(self):
-        if not friends.is_friend_enabled("nwchem"):
+        nwchem_enabled = friends.is_friend_enabled("nwchem")
+        ase_enabled = friends.is_friend_enabled("ase")
+
+        if not nwchem_enabled or not ase_enabled:
             self.skipTest("NWChem backend is not enabled!")
 
         self.mm = ModuleManager()