Update for PluginPlay #396

.github/workflows/merge.yaml

@@ -41,6 +41,15 @@ jobs:
     permissions:
       id-token: write
     steps:
+      # build_pypi_dist imports the built wheel to check it, and importing
+      # friendzone imports pluginplay, whose prebuilt wheel links against the
+      # system libmpi. build_pypi_dist only installs MPI for compiled
+      # (cibuildwheel) packages, and bare GitHub runners have none, so install
+      # the same runtime MPI it uses there.
+      - name: Install Runtime MPI
+        run: |
+          sudo apt-get update
+          sudo apt-get install -y libopenmpi-dev openmpi-bin
       - name: Build PyPI Distribution
         uses: NWChemEx/.github/.github/actions/build_pypi_dist@master
 

.github/workflows/test_python_build.yaml

@@ -38,6 +38,15 @@ jobs:
   test_pypi_deploy:
     runs-on: ubuntu-latest
     steps:
+      # build_pypi_dist imports the built wheel to check it, and importing
+      # friendzone imports pluginplay, whose prebuilt wheel links against the
+      # system libmpi. build_pypi_dist only installs MPI for compiled
+      # (cibuildwheel) packages, and bare GitHub runners have none, so install
+      # the same runtime MPI it uses there.
+      - name: Install Runtime MPI
+        run: |
+          sudo apt-get update
+          sudo apt-get install -y libopenmpi-dev openmpi-bin
       - name: Build PyPI Distribution
         uses: NWChemEx/.github/.github/actions/build_pypi_dist@master
 

docs/source/nitpick_exceptions

@@ -1,4 +1,6 @@
 py:class pluginplay.ModuleManager
+py:class pluginplay.Plugin
+py:obj pluginplay.Plugin
 py:class pluginplay.PropertyType
 py:class chemist.ChemicalSystem
 

pyproject.toml

@@ -37,7 +37,7 @@ classifiers = [
     "Programming Language :: Python :: 3.14",
 ]
 dynamic = ["version"]
-dependencies = ["nwchemex-simde>=0.0.77"]
+dependencies = ["nwchemex-simde>=0.0.85"]
 
 [project.optional-dependencies]
 ase    = ["ase"]

python/friendzone/__init__.py

@@ -12,15 +12,19 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
+import pluginplay
+
 from .nwx2ase import load_ase_modules
 from .nwx2molssi import load_molssi_modules
 
 
-def load_modules(mm):
-    """Loads the collection of all modules provided by Friendzone.
+class FriendZone(pluginplay.Plugin):
+    """The FriendZone plugin.
 
-    This function calls the various friend specific module loading functions,
-    including:
+    Load it into a ModuleManager with
+    ``mm.load_plugin(friendzone.FriendZone())``. The plugin's name is
+    "friendzone". Its modules are added by the various friend specific module
+    loading functions, including:
 
     *  ``load_ase_modules``
     *  ``load_molssi_modules``
@@ -29,9 +33,10 @@ def load_modules(mm):
 
         Some and/or all of these may be no-ops depending on what friends were
         enabled.
-
-    :param mm: The ModuleManager that the all Modules will be loaded into.
-    :type mm: pluginplay.ModuleManager
     """
-    load_ase_modules(mm)
-    load_molssi_modules(mm)
+
+    def __init__(self):
+        pluginplay.Plugin.__init__(self)
+        self.set_name("friendzone")
+        load_ase_modules(self)
+        load_molssi_modules(self)

python/friendzone/nwx2ase/__init__.py

@@ -18,8 +18,8 @@
     from .nwchem_via_ase import load_nwchem_via_ase_modules
 
 
-def load_ase_modules(mm):
-    """Loads the collection of all ASE modules.
+def load_ase_modules(plugin):
+    """Adds the collection of all ASE modules to a plugin.
 
     This function calls the various submodule specific loading functions,
     including:
@@ -31,8 +31,8 @@ def load_ase_modules(mm):
         Some and/or all of these may be no-ops depending on what friends were
         enabled. This function is a no-op if ASE is not installed.
 
-    :param mm: The ModuleManager that the all Modules will be loaded into.
-    :type mm: pluginplay.ModuleManager
+    :param plugin: The plugin the modules will be added to.
+    :type plugin: pluginplay.Plugin
     """
     if is_ase_enabled():
-        load_nwchem_via_ase_modules(mm)
+        load_nwchem_via_ase_modules(plugin)

python/friendzone/nwx2ase/nwchem_via_ase.py

@@ -94,24 +94,24 @@ def run_(self, inputs, submods):
         return pt.wrap_results(rv, augrad)
 
 
-def load_nwchem_via_ase_modules(mm):
-    """Loads the collection of all ASE(NWChem) modules.
+def load_nwchem_via_ase_modules(plugin):
+    """Adds the collection of all ASE(NWChem) modules to a plugin.
 
     .. note::
 
         This function is a no-op if NWChem is not installed.
 
-    :param mm: The ModuleManager that the all Modules will be loaded into.
-    :type mm: pluginplay.ModuleManager
+    :param plugin: The plugin the modules will be added to.
+    :type plugin: pluginplay.Plugin
     """
     if is_nwchem_enabled():
         # Loop over methods and add energy and gradient modules for each
         for method in ["SCF", "MP2", "CCSD", "CCSD(T)"]:
             egy_key = "ASE(NWChem) : " + method
             grad_key = egy_key + " gradient"
 
-            mm.add_module(egy_key, NWChemEnergyViaASE())
-            mm.add_module(grad_key, NWChemGradientViaASE())
+            plugin.add_module(egy_key, NWChemEnergyViaASE())
+            plugin.add_module(grad_key, NWChemGradientViaASE())
 
             for key in [egy_key, grad_key]:
-                mm.change_input(key, "method", method)
+                plugin.modules().change_input(key, "method", method)

python/friendzone/nwx2molssi/__init__.py

@@ -20,8 +20,8 @@
     from .system_via_molssi import load_system_via_molssi_modules
 
 
-def load_molssi_modules(mm):
-    """Loads the collection of all MolSSI modules.
+def load_molssi_modules(plugin):
+    """Adds the collection of all MolSSI modules to a plugin.
 
     This function calls the various submodule specific loading functions,
     including:
@@ -40,10 +40,10 @@ def load_molssi_modules(mm):
         *  ``qcengine``
         *  ``networkx``
 
-    :param mm: The ModuleManager that the all Modules will be loaded into.
-    :type mm: pluginplay.ModuleManager
+    :param plugin: The plugin the modules will be added to.
+    :type plugin: pluginplay.Plugin
     """
     if is_molssi_enabled():
-        load_system_via_molssi_modules(mm)
-        load_nwchem_via_molssi_modules(mm)
-        load_qcschema_driver_modules(mm)
+        load_system_via_molssi_modules(plugin)
+        load_nwchem_via_molssi_modules(plugin)
+        load_qcschema_driver_modules(plugin)

python/friendzone/nwx2molssi/nwchem_via_molssi.py

@@ -96,8 +96,8 @@ def run_(self, inputs, submods):
         )
 
 
-def load_nwchem_via_molssi_modules(mm):
-    """Loads the collection of modules that wrap QCElemental calls.
+def load_nwchem_via_molssi_modules(plugin):
+    """Adds the collection of modules that wrap QCEngine calls to a plugin.
 
     Currently, the friends exported by this function are:
 
@@ -119,16 +119,16 @@ def load_nwchem_via_molssi_modules(mm):
 
         This function is a no-op if NWChem is not installed.
 
-    :param mm: The ModuleManager that the NWChem Modules will be loaded into.
-    :type mm: pluginplay.ModuleManager
+    :param plugin: The plugin the NWChem modules will be added to.
+    :type plugin: pluginplay.Plugin
     """
     if is_nwchem_enabled():
         for method in ["SCF", "B3LYP", "MP2", "CCSD", "CCSD(T)"]:
             egy_key = "NWChem" + " : " + method
             grad_key = egy_key + " Gradient"
-            mm.add_module(egy_key, QCEngineEnergy())
-            mm.add_module(grad_key, QCEngineGradient())
+            plugin.add_module(egy_key, QCEngineEnergy())
+            plugin.add_module(grad_key, QCEngineGradient())
 
             for key in [egy_key, grad_key]:
-                mm.change_input(key, "program", "nwchem")
-                mm.change_input(key, "method", method)
+                plugin.modules().change_input(key, "program", "nwchem")
+                plugin.modules().change_input(key, "method", method)

python/friendzone/nwx2molssi/qcschema_driver.py

@@ -108,11 +108,10 @@ def run_(self, inputs, submods):
         return pt.wrap_results(rv, result)
 
 
-def load_qcschema_driver_modules(mm):
-    """Loads the QCSchemaDriver module.
+def load_qcschema_driver_modules(plugin):
+    """Adds the QCSchemaDriver module to a plugin.
 
-    :param mm: The ModuleManager that the QCSchemaDriver module will be
-               loaded into.
-    :type mm: pluginplay.ModuleManager
+    :param plugin: The plugin the QCSchemaDriver module will be added to.
+    :type plugin: pluginplay.Plugin
     """
-    mm.add_module("QCSchema Driver", QCSchemaDriver())
+    plugin.add_module("QCSchema Driver", QCSchemaDriver())

python/friendzone/nwx2molssi/system_via_molssi.py

@@ -38,10 +38,10 @@ def run_(self, inputs, submods):
         return pt.wrap_results(rv, mol)
 
 
-def load_system_via_molssi_modules(mm):
-    """Loads the collection of modules that wrap QCElemental calls.
+def load_system_via_molssi_modules(plugin):
+    """Adds the collection of modules that wrap QCElemental calls to a plugin.
 
-    :param mm: The ModuleManager that the NWChem Modules will be loaded into.
-    :type mm: pluginplay.ModuleManager
+    :param plugin: The plugin the modules will be added to.
+    :type plugin: pluginplay.Plugin
     """
-    mm.add_module("ChemicalSystem via QCElemental", SystemViaMolSSI())
+    plugin.add_module("ChemicalSystem via QCElemental", SystemViaMolSSI())

tests/python/unit_tests/nwx2ase/test_nwchem_via_ase.py

@@ -15,7 +15,7 @@
 import unittest
 
 import numpy as np
-from friendzone import load_modules
+from friendzone import FriendZone
 from friendzone.friends import is_ase_enabled, is_nwchem_enabled
 from molecules import make_h2
 from pluginplay import ModuleManager
@@ -72,4 +72,4 @@ def setUp(self):
             self.skipTest("NWChem backend is not enabled!")
 
         self.mm = ModuleManager()
-        load_modules(self.mm)
+        self.mm.load_plugin(FriendZone())

tests/python/unit_tests/nwx2molssi/test_nwchem_via_molssi.py

@@ -15,7 +15,7 @@
 import unittest
 
 import numpy as np
-from friendzone import load_modules
+from friendzone import FriendZone
 from friendzone.friends import is_molssi_enabled, is_nwchem_enabled
 from molecules import make_h2
 from pluginplay import ModuleManager
@@ -72,4 +72,4 @@ def setUp(self):
             self.skipTest("NWChem backend is not enabled!")
 
         self.mm = ModuleManager()
-        load_modules(self.mm)
+        self.mm.load_plugin(FriendZone())

tests/python/unit_tests/nwx2molssi/test_qcschema_driver.py

@@ -14,7 +14,7 @@
 
 import unittest
 
-from friendzone import load_modules
+from friendzone import FriendZone
 from friendzone.friends import is_molssi_enabled
 
 if is_molssi_enabled():
@@ -101,7 +101,7 @@ def setUp(self):
             self.skipTest("MolSSI friend is not enabled!")
 
         self.mm = ModuleManager()
-        load_modules(self.mm)
+        self.mm.load_plugin(FriendZone())
         self.mm.add_module("Dummy AOEnergy", DummyAOEnergyModule())
         self.mm.change_submod("QCSchema Driver", "AOEnergy", "Dummy AOEnergy")
 

tests/python/unit_tests/nwx2molssi/test_system_via_molssi.py

@@ -15,7 +15,7 @@
 import unittest
 
 from compare_molecules import compare_molecules
-from friendzone import load_modules
+from friendzone import FriendZone
 from friendzone.friends import is_molssi_enabled
 from molecules import make_h2
 from pluginplay import ModuleManager
@@ -36,5 +36,5 @@ def setUp(self):
             self.skipTest("MolSSI friend is not enabled!")
 
         self.mm = ModuleManager()
-        load_modules(self.mm)
+        self.mm.load_plugin(FriendZone())
         self.pt = MoleculeFromString()

tests/python/unit_tests/test_plugin.py

@@ -0,0 +1,41 @@
+# Copyright 2026 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+import unittest
+
+from friendzone import FriendZone, friends
+from pluginplay import ModuleManager
+
+
+class TestFriendZonePlugin(unittest.TestCase):
+    def test_identity(self):
+        self.assertEqual(self.plugin.name(), "friendzone")
+        self.assertEqual(self.plugin.preferred_providers(), [])
+
+    def test_modules(self):
+        modules = self.plugin.get_modules()
+        has_molssi = friends.is_molssi_enabled()
+        self.assertEqual(modules.count("QCSchema Driver"), int(has_molssi))
+        self.assertEqual(
+            modules.count("ChemicalSystem via QCElemental"), int(has_molssi)
+        )
+
+    def test_load_plugin(self):
+        mm = ModuleManager()
+        mm.load_plugin(FriendZone())
+        self.assertTrue(mm.has_plugin("friendzone"))
+        self.assertEqual(mm.size(), self.plugin.get_modules().size())
+
+    def setUp(self):
+        self.plugin = FriendZone()