From 27666c47fafa26b6b87b62a3552439a4e453e424 Mon Sep 17 00:00:00 2001
From: zachcran <15938371+zachcran@users.noreply.github.com>
Date: Wed, 29 Oct 2025 16:58:35 -0600
Subject: [PATCH 01/13] Update gitignore to use GitHub python ignores [no ci]

---
 .gitignore | 77 +++++++++++++++++++++++++++++++++++++-----------------
 1 file changed, 53 insertions(+), 24 deletions(-)

diff --git a/.gitignore b/.gitignore
index ed7bae9..23c79ec 100644
--- a/.gitignore
+++ b/.gitignore
@@ -16,31 +16,60 @@
 *.tmp
 *.autosave
 *.bak
+*~
+*.py[cod]
+*.so
+*.cfg
+!.isort.cfg
+!setup.cfg
+*.orig
+*.log
+*.pot
+__pycache__/*
+.cache/*
+.*.swp
+*/.ipynb_checkpoints/*
+.DS_Store
 
 # These are directories used by IDEs for storing settings
-.idea/
-.vscode/
-
-# These are common Python virtual enviornment directory names
-venv/
-docs/venv/
-
-# This is where Jupyter/IPython store backup files
-.ipynb_checkpoints/
-
-# Byte-compiled Python
-__pycache__/
-
-# These are common build directory names
-build*/
-docs/build
-docs/source/_build
-docs/doxyoutput
-docs/source/api
-*-build-*/
-_build/
-Debug/
-Release/
+.ropeproject
+.project
+.pydevproject
+.settings
+.idea
+.vscode
+tags
+
+# Package files
+*.egg
+*.eggs/
+.installed.cfg
+*.egg-info
+
+# Unittest and coverage
+htmlcov/*
+.coverage
+.coverage.*
+.tox
+junit*.xml
+coverage.xml
+.pytest_cache/
+
+# Build and docs folder/files
+build/*
+dist/*
+sdist/*
+docs/source/api/*
+!docs/source/api/modules.rst
+docs/source/_rst/*
+docs/build/*
+cover/*
+MANIFEST
+
+# Per-project virtualenvs
+*venv*/
+.conda*/
+.python-version
 
 # Users commonly store their specific CMake settings in a toolchain file
 toolchain.cmake
@@ -50,4 +79,4 @@ cache.db
 uuid.db
 
 # This is a generated file
-src/python/friendzone/friends.py
+# src/python/friendzone/friends.py

From b3232c326c9d0147462271e25a2bf9ad2e67ef06 Mon Sep 17 00:00:00 2001
From: zachcran <15938371+zachcran@users.noreply.github.com>
Date: Wed, 29 Oct 2025 16:59:40 -0600
Subject: [PATCH 02/13] Define pip-installable python package that doesn't
 touch the cmake build

---
 pyproject.toml                   | 64 ++++++++++++++++++++++++++++++++
 src/python/friendzone/friends.py | 59 +++++++++++++++++++++++++++++
 2 files changed, 123 insertions(+)
 create mode 100644 pyproject.toml
 create mode 100644 src/python/friendzone/friends.py

diff --git a/pyproject.toml b/pyproject.toml
new file mode 100644
index 0000000..618681d
--- /dev/null
+++ b/pyproject.toml
@@ -0,0 +1,64 @@
+# This file defines the pip-installable Python package.
+
+[build-system]
+requires = ["setuptools>=46.1.0", "setuptools_scm[toml]>=5"]
+build-backend = "setuptools.build_meta"
+
+[tool.setuptools_scm]
+# For smarter version schemes and other configuration options,
+# check out https://github.com/pypa/setuptools_scm
+version_scheme = "no-guess-dev"
+
+# To create a pip-installable package that uses CMake in the backend, 
+# scikit-build-core is used as the build backend, recommended by Pybind11.
+#
+# scikit-build-core: https://scikit-build-core.readthedocs.io/en/latest/
+# Pybind11 scikit-build-core example: https://github.com/pybind/scikit_build_example
+# [build-system]
+# requires = ["scikit-build-core>=0.11", "pybind11>=3.0"]
+# build-backend = "scikit_build_core.build"
+
+
+[project]
+name = "friendzone"
+license = "Apache-2.0"
+license-files = ["LICENSE"]
+description = "A minimal example package (with pybind11)"
+readme = "README.md"
+authors = [{ name = "zachcran", email = "zachcran@iastate.edu" }]
+requires-python = ">=3.10"
+classifiers = [
+    "Development Status :: 4 - Beta",
+    "Programming Language :: Python :: 3 :: Only",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
+    "Programming Language :: Python :: 3.13",
+    "Programming Language :: Python :: 3.14",
+    "Private :: Do Not Upload",
+]
+# Dynamic project attributes
+#
+# Set the project version dynamically according to git tags.
+# Git tag version info: https://github.com/pypa/setuptools-scm/blob/fb261332d9b46aa5a258042d85baa5aa7b9f4fa2/README.rst#default-versioning-scheme
+dynamic = ["version"]
+
+
+[tool.setuptools]
+package-dir = {"" = "src/python"}
+
+
+[dependency-groups]
+test = ["pytest"]
+dev = [{ include-group = "test" }]
+ase = ["ase"]
+nwchem = ["qcengine", "qcelemental", "networkx"]
+
+
+[tool.pytest.ini_options]
+minversion = "8.0"
+addopts = ["-ra", "--showlocals", "--strict-markers", "--strict-config"]
+xfail_strict = true
+log_cli_level = "INFO"
+filterwarnings = ["error", "ignore::pytest.PytestCacheWarning"]
+testpaths = ["tests"]
diff --git a/src/python/friendzone/friends.py b/src/python/friendzone/friends.py
new file mode 100644
index 0000000..aa01b46
--- /dev/null
+++ b/src/python/friendzone/friends.py
@@ -0,0 +1,59 @@
+# Copyright 2025 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 logging
+
+logger = logging.getLogger(__name__)
+
+
+def friends() -> dict[str, bool]:
+    """Returns a dictionary of potential friends and whether they were enabled.
+
+    :return: Key-value pairs where the key is the name of a potential
+             friend and the value is whether that friend was enabled or not
+    """
+    friends_list = {"ase": False, "nwchem": False}
+
+    try:
+        import ase
+
+        friends_list["ase"] = True
+    except ImportError:
+        logger.warning("Module not enabled: ase")
+
+    try:
+        import networkx
+        import qcelemental
+        import qcengine
+
+        friends_list["nwchem"] = True
+    except ImportError:
+        logger.warning("Module not enabled: nwchem")
+
+    return friends_list
+
+
+def is_friend_enabled(friend: str) -> bool:
+    """Wraps the process of determining if a particular friend was enabled.
+
+    :return: True if FriendZone was configured with support for ``friend``
+             and false otherwise.
+    :rtype: bool
+    """
+    all_friends = friends()
+
+    if friend in all_friends:
+        return all_friends[friend]
+
+    return False

From 81657afd0fd16e73b7d63c1d102ab5cec556f28d Mon Sep 17 00:00:00 2001
From: zachcran <15938371+zachcran@users.noreply.github.com>
Date: Wed, 29 Oct 2025 17:01:27 -0600
Subject: [PATCH 03/13] Update docstrings

---
 src/python/friendzone/friends.py | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/python/friendzone/friends.py b/src/python/friendzone/friends.py
index aa01b46..2a75e9c 100644
--- a/src/python/friendzone/friends.py
+++ b/src/python/friendzone/friends.py
@@ -22,6 +22,7 @@ def friends() -> dict[str, bool]:
 
     :return: Key-value pairs where the key is the name of a potential
              friend and the value is whether that friend was enabled or not
+    :rtype: dict[str, bool]
     """
     friends_list = {"ase": False, "nwchem": False}
 
@@ -47,6 +48,9 @@ def friends() -> dict[str, bool]:
 def is_friend_enabled(friend: str) -> bool:
     """Wraps the process of determining if a particular friend was enabled.
 
+    :param friend: Name of friend to check
+    :type friend: str
+
     :return: True if FriendZone was configured with support for ``friend``
              and false otherwise.
     :rtype: bool

From 3903da56fc30b62d41c6ae3025eddc0650ed4705 Mon Sep 17 00:00:00 2001
From: zachcran <15938371+zachcran@users.noreply.github.com>
Date: Mon, 3 Nov 2025 10:01:14 -0700
Subject: [PATCH 04/13] Update project description

---
 pyproject.toml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyproject.toml b/pyproject.toml
index 618681d..e7e873a 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -23,7 +23,7 @@ version_scheme = "no-guess-dev"
 name = "friendzone"
 license = "Apache-2.0"
 license-files = ["LICENSE"]
-description = "A minimal example package (with pybind11)"
+description = "Provides SimDE compatible APIs so that NWChemEx can play nicely with its friends."
 readme = "README.md"
 authors = [{ name = "zachcran", email = "zachcran@iastate.edu" }]
 requires-python = ">=3.10"

From 283f82790033290a7a4e8721096ed28b582df5ea Mon Sep 17 00:00:00 2001
From: zachcran <15938371+zachcran@users.noreply.github.com>
Date: Mon, 3 Nov 2025 10:12:47 -0700
Subject: [PATCH 05/13] Split dependency groups from optional dependencies,
 explaining difference

---
 pyproject.toml | 12 +++++++++---
 1 file changed, 9 insertions(+), 3 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index e7e873a..9ecf3d3 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -47,13 +47,19 @@ dynamic = ["version"]
 [tool.setuptools]
 package-dir = {"" = "src/python"}
 
+# Optional dependencies represent optional features that can be enabled
+# during installation
+# Example: pip install friendzone[ase]
+[project.optional-dependencies]
+ase = ["ase"]
+nwchem = ["qcengine", "qcelemental", "networkx"]
 
+# Dependency groups are optional dependencies that are not intented to appear
+# after packaging, usually used to help with testing or development
+# Example: pip install . --group dev
 [dependency-groups]
 test = ["pytest"]
 dev = [{ include-group = "test" }]
-ase = ["ase"]
-nwchem = ["qcengine", "qcelemental", "networkx"]
-
 
 [tool.pytest.ini_options]
 minversion = "8.0"

From 8178cc3ce20357745caf5608b138ce07f3baec28 Mon Sep 17 00:00:00 2001
From: zachcran <15938371+zachcran@users.noreply.github.com>
Date: Mon, 3 Nov 2025 10:15:47 -0700
Subject: [PATCH 06/13] Note invisible dependency and document reason for using
 package-dir

---
 pyproject.toml | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/pyproject.toml b/pyproject.toml
index 9ecf3d3..9087967 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -42,10 +42,14 @@ classifiers = [
 # Set the project version dynamically according to git tags.
 # Git tag version info: https://github.com/pypa/setuptools-scm/blob/fb261332d9b46aa5a258042d85baa5aa7b9f4fa2/README.rst#default-versioning-scheme
 dynamic = ["version"]
+# NOTE: Invisible dependency for now until Python bindings at SimDE are
+# packaged properly and available here
+# dependencies = ["simde"]
 
 
 [tool.setuptools]
-package-dir = {"" = "src/python"}
+# Cannot automatically find the friendzone namespace so we set it here
+package-dir = { "" = "src/python" }
 
 # Optional dependencies represent optional features that can be enabled
 # during installation

From cd8585abeae0a338089db17b9e41af4f154d617f Mon Sep 17 00:00:00 2001
From: "Jonathan M. Waldrop" <relik107@gmail.com>
Date: Tue, 11 Nov 2025 13:27:04 -0600
Subject: [PATCH 07/13] Update and add tests for friend checking

---
 .licenserc.yaml                         |  1 -
 CMakeLists.txt                          | 16 ----------
 cmake/friends.py.in                     | 40 -----------------------
 pyproject.toml                          | 16 +++++++++-
 src/python/friendzone/friends.py        | 42 +++++++------------------
 tests/python/unit_tests/test_friends.py | 34 ++++++++++++++++++++
 6 files changed, 60 insertions(+), 89 deletions(-)
 delete mode 100644 cmake/friends.py.in
 create mode 100644 tests/python/unit_tests/test_friends.py

diff --git a/.licenserc.yaml b/.licenserc.yaml
index 3e2e6a5..635023b 100644
--- a/.licenserc.yaml
+++ b/.licenserc.yaml
@@ -25,7 +25,6 @@ header:
     - docs/source/bibliography/*.bib
     - docs/source/nitpick_exceptions
     - version.txt
-    - cmake/friends.py.in
     - build/
 
   comment: never
diff --git a/CMakeLists.txt b/CMakeLists.txt
index c1415d8..f861e8f 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -27,18 +27,9 @@ include(get_cmaize)
 include(nwx_cxx_api_docs)
 
 ### Files and Paths ###
-set(friends_template "${CMAKE_CURRENT_LIST_DIR}/cmake/friends.py.in")
 set(python_src_directory "${CMAKE_CURRENT_LIST_DIR}/src/python")
 
 # # Doxygen docs
-if("${ONLY_BUILD_DOCS}")
-    # If we are only building the docs, we need to produce friends.py here
-    configure_file(
-        "${friends_template}"
-        "${python_src_directory}/friendzone/friends.py"
-        @ONLY
-    )
-endif()
 nwx_cxx_api_docs("${CMAKE_CURRENT_SOURCE_DIR}/src" "${CMAKE_CURRENT_SOURCE_DIR}/include")
 
 ### Options ###
@@ -72,13 +63,6 @@ set(
 include(ase)
 include(nwchem)
 
-## Configure file with enabled friends ##
-configure_file(
-    "${friends_template}"                            # Input file
-    "${python_src_directory}/friendzone/friends.py"  # Output file
-    @ONLY                                            # Only replace @ variables
-)
-
 #TOOD: Replace cmaize_add_library when it supports Python
 add_library(${PROJECT_NAME} INTERFACE)
 target_link_libraries(${PROJECT_NAME} INTERFACE simde ase nwchem)
diff --git a/cmake/friends.py.in b/cmake/friends.py.in
deleted file mode 100644
index 10ec625..0000000
--- a/cmake/friends.py.in
+++ /dev/null
@@ -1,40 +0,0 @@
-# Copyright 2023 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.
-
-# This file is auto-generated by FriendZone's configure step and will be
-# overwritten next time configure is run.
-
-
-def friends():
-   """ Returns a dictionary of potential friends and whether they were enabled.
-
-       :return: Key-value pairs where the key is the name of a potential
-                friend and the value is whether that friend was enabled or not
-   """
-   return {'nwchem' : '@ENABLE_NWCHEM@',
-           'ase' : '@ENABLE_ASE@'  }
-
-
-def is_friend_enabled(friend):
-    """ Wraps the process of determining if a particular friend was enabled.
-
-        :return: True if FriendZone was configured with support for ``friend``
-                 and false otherwise.
-        :rtype: bool
-    """
-    all_friends = friends()
-    if friend in all_friends:
-        status = all_friends[friend]
-        return status == 'ON' or status == 'on' or status == 'TRUE' or \
-               status == 'true'
diff --git a/pyproject.toml b/pyproject.toml
index 9087967..623bc25 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,3 +1,17 @@
+# Copyright 2025 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.
+
 # This file defines the pip-installable Python package.
 
 [build-system]
@@ -9,7 +23,7 @@ build-backend = "setuptools.build_meta"
 # check out https://github.com/pypa/setuptools_scm
 version_scheme = "no-guess-dev"
 
-# To create a pip-installable package that uses CMake in the backend, 
+# To create a pip-installable package that uses CMake in the backend,
 # scikit-build-core is used as the build backend, recommended by Pybind11.
 #
 # scikit-build-core: https://scikit-build-core.readthedocs.io/en/latest/
diff --git a/src/python/friendzone/friends.py b/src/python/friendzone/friends.py
index 2a75e9c..0b23308 100644
--- a/src/python/friendzone/friends.py
+++ b/src/python/friendzone/friends.py
@@ -12,36 +12,19 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-import logging
+from importlib.util import find_spec
 
-logger = logging.getLogger(__name__)
 
+def friends() -> list[str]:
+    """Returns a list of potentially supported friends.
 
-def friends() -> dict[str, bool]:
-    """Returns a dictionary of potential friends and whether they were enabled.
-
-    :return: Key-value pairs where the key is the name of a potential
-             friend and the value is whether that friend was enabled or not
-    :rtype: dict[str, bool]
+    :return: A list of names of potentially supported friends.
+    :rtype: list[str]
     """
-    friends_list = {"ase": False, "nwchem": False}
-
-    try:
-        import ase
-
-        friends_list["ase"] = True
-    except ImportError:
-        logger.warning("Module not enabled: ase")
-
-    try:
-        import networkx
-        import qcelemental
-        import qcengine
-
-        friends_list["nwchem"] = True
-    except ImportError:
-        logger.warning("Module not enabled: nwchem")
-
+    friends_list = [
+        "ase",
+        "nwchem",
+    ]
     return friends_list
 
 
@@ -55,9 +38,6 @@ def is_friend_enabled(friend: str) -> bool:
              and false otherwise.
     :rtype: bool
     """
-    all_friends = friends()
-
-    if friend in all_friends:
-        return all_friends[friend]
-
+    if friend in friends() and find_spec(friend) is not None:
+        return True
     return False
diff --git a/tests/python/unit_tests/test_friends.py b/tests/python/unit_tests/test_friends.py
new file mode 100644
index 0000000..a1cebf4
--- /dev/null
+++ b/tests/python/unit_tests/test_friends.py
@@ -0,0 +1,34 @@
+# Copyright 2025 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 importlib.util import find_spec
+
+from friendzone.friends import friends, is_friend_enabled
+
+
+class TestFriends(unittest.TestCase):
+    def test_friends_list(self):
+        expected_friends = ["ase", "nwchem"]
+        actual_friends = friends()
+        self.assertCountEqual(actual_friends, expected_friends)
+
+    def test_is_friend_enabled(self):
+        # For known friends, the result should match the system state
+        for friend in friends():
+            enabled = is_friend_enabled(friend)
+            module_found = find_spec(friend) is not None
+            self.assertEqual(enabled, module_found)
+        # For unknown friends, the result should be False
+        self.assertFalse(is_friend_enabled("non_existent_friend"))

From 356e584f3ef79a852e0363fa4f2189c46ee5922a Mon Sep 17 00:00:00 2001
From: "Jonathan M. Waldrop" <relik107@gmail.com>
Date: Tue, 11 Nov 2025 15:16:17 -0600
Subject: [PATCH 08/13] .licenserc.yaml fix for venv

---
 .licenserc.yaml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.licenserc.yaml b/.licenserc.yaml
index 635023b..ea83d21 100644
--- a/.licenserc.yaml
+++ b/.licenserc.yaml
@@ -26,5 +26,6 @@ header:
     - docs/source/nitpick_exceptions
     - version.txt
     - build/
+    - venv/
 
   comment: never

From 4de180c57ab535d698e97a26c6142b1205dc13bd Mon Sep 17 00:00:00 2001
From: "Jonathan M. Waldrop" <relik107@gmail.com>
Date: Tue, 11 Nov 2025 16:06:47 -0600
Subject: [PATCH 09/13] Update src/python/friendzone/friends.py

Co-authored-by: Zachery Crandall <15938371+zachcran@users.noreply.github.com>
---
 src/python/friendzone/friends.py | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/src/python/friendzone/friends.py b/src/python/friendzone/friends.py
index 0b23308..a18e694 100644
--- a/src/python/friendzone/friends.py
+++ b/src/python/friendzone/friends.py
@@ -38,6 +38,4 @@ def is_friend_enabled(friend: str) -> bool:
              and false otherwise.
     :rtype: bool
     """
-    if friend in friends() and find_spec(friend) is not None:
-        return True
-    return False
+    return friend in friends() and find_spec(friend) is not None

From 6fa028691546ec6ca21b9ea1867cc985551f2d51 Mon Sep 17 00:00:00 2001
From: "Jonathan M. Waldrop" <relik107@gmail.com>
Date: Tue, 11 Nov 2025 16:34:34 -0600
Subject: [PATCH 10/13] update pyproject.toml authors

---
 pyproject.toml | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/pyproject.toml b/pyproject.toml
index 623bc25..c00cd6d 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -39,7 +39,10 @@ license = "Apache-2.0"
 license-files = ["LICENSE"]
 description = "Provides SimDE compatible APIs so that NWChemEx can play nicely with its friends."
 readme = "README.md"
-authors = [{ name = "zachcran", email = "zachcran@iastate.edu" }]
+authors = [
+    { name = "zachcran", email = "zachcran@iastate.edu" },
+    { name = "jwaldrop107", email = "jwaldrop@ameslab.gov" },
+]
 requires-python = ">=3.10"
 classifiers = [
     "Development Status :: 4 - Beta",

From 04f5dbfc1b311c98da7858564d69c98a830564e5 Mon Sep 17 00:00:00 2001
From: "Jonathan M. Waldrop" <relik107@gmail.com>
Date: Tue, 11 Nov 2025 22:18:18 -0600
Subject: [PATCH 11/13] rework friends

---
 CMakeLists.txt                                |  4 +-
 cmake/molssi.cmake                            | 38 +++++++++++++++++
 cmake/nwchem.cmake                            |  5 ---
 pyproject.toml                                |  2 +-
 src/python/friendzone/__init__.py             |  9 ++--
 src/python/friendzone/friends.py              | 40 +++++++++++-------
 src/python/friendzone/nwx2ase/__init__.py     | 28 +++++++------
 .../friendzone/nwx2ase/nwchem_via_ase.py      | 18 ++++++++
 src/python/friendzone/nwx2molssi/__init__.py  | 42 +++++++++++++++++++
 .../call_qcengine.py                          |  4 +-
 .../chemical_system_conversions.py            |  0
 .../nwchem_via_molssi.py}                     | 39 ++++++++---------
 .../system_via_molssi.py}                     |  7 ++--
 .../test_chemical_system_conversions.py       |  6 +--
 .../unit_tests/nwx2ase/test_nwchem_via_ase.py | 10 ++---
 .../__init__.py                               |  0
 .../test_chemical_system_conversions.py       | 21 +++++++---
 .../test_nwchem_via_molssi.py}                |  9 ++--
 .../test_system_via_molssi.py                 |  4 ++
 .../unit_tests/nwx2qcengine/__init__.py       | 13 ------
 tests/python/unit_tests/test_friends.py       | 32 ++++++++------
 21 files changed, 221 insertions(+), 110 deletions(-)
 create mode 100644 cmake/molssi.cmake
 create mode 100644 src/python/friendzone/nwx2molssi/__init__.py
 rename src/python/friendzone/{nwx2qcengine => nwx2molssi}/call_qcengine.py (97%)
 rename src/python/friendzone/{nwx2qcelemental => nwx2molssi}/chemical_system_conversions.py (100%)
 rename src/python/friendzone/{nwx2qcengine/__init__.py => nwx2molssi/nwchem_via_molssi.py} (81%)
 rename src/python/friendzone/{nwx2qcelemental/__init__.py => nwx2molssi/system_via_molssi.py} (91%)
 rename tests/python/unit_tests/{nwx2qcelemental => nwx2molssi}/__init__.py (100%)
 rename tests/python/unit_tests/{nwx2qcelemental => nwx2molssi}/test_chemical_system_conversions.py (73%)
 rename tests/python/unit_tests/{nwx2qcengine/test_nwchem.py => nwx2molssi/test_nwchem_via_molssi.py} (90%)
 rename tests/python/unit_tests/{nwx2qcelemental => nwx2molssi}/test_system_via_molssi.py (89%)
 delete mode 100644 tests/python/unit_tests/nwx2qcengine/__init__.py

diff --git a/CMakeLists.txt b/CMakeLists.txt
index f861e8f..7ea2326 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -38,6 +38,7 @@ cmaize_option_list(
     BUILD_PYBIND11_PYBINDINGS ON "Use Pybind11 to build Python bindings?"
     ENABLE_EXPERIMENTAL_FEATURES OFF "Build features which are not 1.0-ed yet?"
     ENABLE_NWCHEM ON "Should we build support for friend: NWChem ?"
+    ENABLE_MOLSSI ON "Build support for the MolSSI interface?"
     ENABLE_ASE ON "Build support for the Atomic Simulation Environment?"
 )
 
@@ -61,11 +62,12 @@ set(
 
 ## Find friends ##
 include(ase)
+include(molssi)
 include(nwchem)
 
 #TOOD: Replace cmaize_add_library when it supports Python
 add_library(${PROJECT_NAME} INTERFACE)
-target_link_libraries(${PROJECT_NAME} INTERFACE simde ase nwchem)
+target_link_libraries(${PROJECT_NAME} INTERFACE simde ase molssi nwchem)
 
 if("${BUILD_TESTING}")
     include(CTest)
diff --git a/cmake/molssi.cmake b/cmake/molssi.cmake
new file mode 100644
index 0000000..e072401
--- /dev/null
+++ b/cmake/molssi.cmake
@@ -0,0 +1,38 @@
+# Copyright 2023 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+include_guard()
+
+if("${BUILD_PYBIND11_PYBINDINGS}")
+    include(python/python)
+
+    #[[[ Determines if the MolSSI Python interface are installed.
+    #
+    #  At present FriendZone can not install
+    #]]
+    function(find_molssi)
+        assert_python_module("qcelemental")
+        message("Found qcelemental: ${QCELEMENTAL_FOUND}")
+        assert_python_module("qcengine")
+        message("Found qcengine: ${QCENGINE_FOUND}")
+        assert_python_module("networkx")
+        message("Found networkx: ${NETWORKX_FOUND}")
+    endfunction()
+
+    if("${ENABLE_MOLSSI}")
+        find_molssi()
+    endif()
+endif()
+
+add_library(molssi INTERFACE)
diff --git a/cmake/nwchem.cmake b/cmake/nwchem.cmake
index c5ab929..317d813 100644
--- a/cmake/nwchem.cmake
+++ b/cmake/nwchem.cmake
@@ -15,17 +15,12 @@
 include_guard()
 
 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()
 
diff --git a/pyproject.toml b/pyproject.toml
index c00cd6d..002d3ea 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -73,7 +73,7 @@ package-dir = { "" = "src/python" }
 # Example: pip install friendzone[ase]
 [project.optional-dependencies]
 ase = ["ase"]
-nwchem = ["qcengine", "qcelemental", "networkx"]
+molssi = ["qcengine", "qcelemental", "networkx"]
 
 # Dependency groups are optional dependencies that are not intented to appear
 # after packaging, usually used to help with testing or development
diff --git a/src/python/friendzone/__init__.py b/src/python/friendzone/__init__.py
index f19a2db..352beb2 100644
--- a/src/python/friendzone/__init__.py
+++ b/src/python/friendzone/__init__.py
@@ -13,8 +13,7 @@
 # limitations under the License.
 
 from .nwx2ase import load_ase_modules
-from .nwx2qcelemental import load_qcelemental_modules
-from .nwx2qcengine import load_qcengine_modules
+from .nwx2molssi import load_molssi_modules
 
 
 def load_modules(mm):
@@ -22,8 +21,7 @@ def load_modules(mm):
     calls the various friend specific module loading functions, including:
 
     *  `load_ase_modules`
-    *  `load_qcengine_modules`
-    *  `load_qcelemental_modules`
+    *  `load_molssi_modules`
 
     Note some and/or all of these may be no-ops depending on what friends were
     enabled.
@@ -32,5 +30,4 @@ def load_modules(mm):
     :type mm: pluginplay.ModuleManager
     """
     load_ase_modules(mm)
-    load_qcengine_modules(mm)
-    load_qcelemental_modules(mm)
+    load_molssi_modules(mm)
diff --git a/src/python/friendzone/friends.py b/src/python/friendzone/friends.py
index a18e694..34a036d 100644
--- a/src/python/friendzone/friends.py
+++ b/src/python/friendzone/friends.py
@@ -13,29 +13,37 @@
 # limitations under the License.
 
 from importlib.util import find_spec
+from shutil import which
 
 
-def friends() -> list[str]:
-    """Returns a list of potentially supported friends.
+def is_ase_enabled():
+    """Checks whether the ASE friend is enabled by verifying that the `ase`
+    package is installed.
 
-    :return: A list of names of potentially supported friends.
-    :rtype: list[str]
+    :return: True if the ASE friend is enabled, False otherwise.
+    :rtype: bool
     """
-    friends_list = [
-        "ase",
-        "nwchem",
-    ]
-    return friends_list
+    return find_spec("ase") is not None
+
+
+def is_molssi_enabled():
+    """Checks whether the MolSSI friend is enabled by verifying that the
+    `qcelemental`, `qcengine`, and `networkx` packages are installed.
 
+    :return: True if the MolSSI friend is enabled, False otherwise.
+    :rtype: bool
+    """
+    for req in ["qcelemental", "qcengine", "networkx"]:
+        if find_spec(req) is None:
+            return False
+    return True
 
-def is_friend_enabled(friend: str) -> bool:
-    """Wraps the process of determining if a particular friend was enabled.
 
-    :param friend: Name of friend to check
-    :type friend: str
+def is_nwchem_enabled():
+    """Checks whether the NWChem friend is enabled by verifying that the
+    `nwchem` executable is available on the system PATH.
 
-    :return: True if FriendZone was configured with support for ``friend``
-             and false otherwise.
+    :return: True if the NWChem friend is enabled, False otherwise.
     :rtype: bool
     """
-    return friend in friends() and find_spec(friend) is not None
+    return which("nwchem") is not None
diff --git a/src/python/friendzone/nwx2ase/__init__.py b/src/python/friendzone/nwx2ase/__init__.py
index 7be0f96..054ead5 100644
--- a/src/python/friendzone/nwx2ase/__init__.py
+++ b/src/python/friendzone/nwx2ase/__init__.py
@@ -12,21 +12,23 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-from ..friends import is_friend_enabled
+from ..friends import is_ase_enabled
 
-if is_friend_enabled("ase"):
-    from .nwchem_via_ase import NWChemEnergyViaASE, NWChemGradientViaASE
+if is_ase_enabled():
+    from .nwchem_via_ase import load_nwchem_via_ase_modules
 
 
 def load_ase_modules(mm):
-    if not is_friend_enabled("ase"):
-        return
+    """Loads the collection of all ASE modules. This function calls the various
+    submodule specific loading functions, including:
 
-    if is_friend_enabled("nwchem"):
-        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())
-            for key in [egy_key, grad_key]:
-                mm.change_input(key, "method", method)
+    *  `load_nwchem_via_ase_modules`
+
+    Note 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
+    """
+    if is_ase_enabled():
+        load_nwchem_via_ase_modules(mm)
diff --git a/src/python/friendzone/nwx2ase/nwchem_via_ase.py b/src/python/friendzone/nwx2ase/nwchem_via_ase.py
index 554624c..740304b 100644
--- a/src/python/friendzone/nwx2ase/nwchem_via_ase.py
+++ b/src/python/friendzone/nwx2ase/nwchem_via_ase.py
@@ -21,6 +21,7 @@
 from ase.calculators.nwchem import NWChem
 from simde import EnergyNuclearGradientStdVectorD, TotalEnergy
 
+from ..friends import is_nwchem_enabled
 from ..utils.unwrap_inputs import unwrap_inputs
 from .chemical_system_conversions import chemical_system2atoms
 
@@ -91,3 +92,20 @@ def run_(self, inputs, submods):
         augrad = [-1.0 * x / (au2eV / au2ang) for x in grad]
         rv = TotalEnergy().wrap_results(rv, egy)
         return pt.wrap_results(rv, augrad)
+
+
+def load_nwchem_via_ase_modules(mm):
+    """Loads the collection of all ASE(NWChem) modules. 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
+    """
+    if is_nwchem_enabled():
+        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())
+            for key in [egy_key, grad_key]:
+                mm.change_input(key, "method", method)
diff --git a/src/python/friendzone/nwx2molssi/__init__.py b/src/python/friendzone/nwx2molssi/__init__.py
new file mode 100644
index 0000000..5c6d2a3
--- /dev/null
+++ b/src/python/friendzone/nwx2molssi/__init__.py
@@ -0,0 +1,42 @@
+# Copyright 2024 NWChemEx
+#
+# 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.
+
+from ..friends import is_molssi_enabled
+
+if is_molssi_enabled():
+    from .nwchem_via_molssi import load_nwchem_via_molssi_modules
+    from .system_via_molssi import load_system_via_molssi_modules
+
+
+def load_molssi_modules(mm):
+    """Loads the collection of all MolSSI modules. This function calls the
+    various submodule specific loading functions, including:
+
+    *  `load_system_via_molssi_modules`
+    *  `load_nwchem_via_molssi_modules`
+
+    Note some and/or all of these may be no-ops depending on what friends were
+    enabled. This entire function is a no-op if the following dependencies are
+    not installed:
+
+    *  `qcelemental`
+    *  `qcengine`
+    *  `networkx`
+
+    :param mm: The ModuleManager that the all Modules will be loaded into.
+    :type mm: pluginplay.ModuleManager
+    """
+    if is_molssi_enabled():
+        load_system_via_molssi_modules(mm)
+        load_nwchem_via_molssi_modules(mm)
diff --git a/src/python/friendzone/nwx2qcengine/call_qcengine.py b/src/python/friendzone/nwx2molssi/call_qcengine.py
similarity index 97%
rename from src/python/friendzone/nwx2qcengine/call_qcengine.py
rename to src/python/friendzone/nwx2molssi/call_qcengine.py
index 67e8177..a1edb39 100644
--- a/src/python/friendzone/nwx2qcengine/call_qcengine.py
+++ b/src/python/friendzone/nwx2molssi/call_qcengine.py
@@ -15,9 +15,7 @@
 import qcelemental as qcel
 import qcengine as qcng
 
-from ..nwx2qcelemental.chemical_system_conversions import (
-    chemical_system2qc_mol,
-)
+from .chemical_system_conversions import chemical_system2qc_mol
 
 
 def call_qcengine(driver, mol, program, runtime, **kwargs):
diff --git a/src/python/friendzone/nwx2qcelemental/chemical_system_conversions.py b/src/python/friendzone/nwx2molssi/chemical_system_conversions.py
similarity index 100%
rename from src/python/friendzone/nwx2qcelemental/chemical_system_conversions.py
rename to src/python/friendzone/nwx2molssi/chemical_system_conversions.py
diff --git a/src/python/friendzone/nwx2qcengine/__init__.py b/src/python/friendzone/nwx2molssi/nwchem_via_molssi.py
similarity index 81%
rename from src/python/friendzone/nwx2qcengine/__init__.py
rename to src/python/friendzone/nwx2molssi/nwchem_via_molssi.py
index ed9e0d3..c617754 100644
--- a/src/python/friendzone/nwx2qcengine/__init__.py
+++ b/src/python/friendzone/nwx2molssi/nwchem_via_molssi.py
@@ -1,4 +1,4 @@
-# Copyright 2024 NWChemEx-Project
+# Copyright 2025 NWChemEx-Project
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.
@@ -12,12 +12,13 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
+
 import numpy as np
 import pluginplay as pp
 import tensorwrapper as tw
 from simde import EnergyNuclearGradientStdVectorD, TotalEnergy
 
-from ..friends import is_friend_enabled
+from ..friends import is_nwchem_enabled
 from ..utils.unwrap_inputs import unwrap_inputs
 from .call_qcengine import call_qcengine
 
@@ -56,7 +57,7 @@ def _run_impl(driver, inputs, rv, runtime):
     return pts["energy"].wrap_results(rv, egy)
 
 
-class QCEngineEnergy(pp.ModuleBase):
+class _QCEngineEnergy(pp.ModuleBase):
     """Driver module for computing energies with QCEngine.
 
     This class relies on _run_impl to actually implement run_.
@@ -65,7 +66,7 @@ class QCEngineEnergy(pp.ModuleBase):
     def __init__(self):
         pp.ModuleBase.__init__(self)
         self.satisfies_property_type(TotalEnergy())
-        self.description(QCEngineEnergy.__doc__)
+        self.description(_QCEngineEnergy.__doc__)
         self.add_input("program").set_description("Friend to call")
         self.add_input("method").set_description("Level of theory")
         self.add_input("basis set").set_description("Name of AO basis set")
@@ -74,7 +75,7 @@ def run_(self, inputs, submods):
         return _run_impl("energy", inputs, self.results(), self.get_runtime())
 
 
-class QCEngineGradient(QCEngineEnergy):
+class _QCEngineGradient(_QCEngineEnergy):
     """Driver module for computing gradients with QCEngine.
 
     This class extends QCEngineEnergy (QCEngine always computes the energy
@@ -86,7 +87,7 @@ class QCEngineGradient(QCEngineEnergy):
     """
 
     def __init__(self):
-        QCEngineEnergy.__init__(self)
+        _QCEngineEnergy.__init__(self)
         self.satisfies_property_type(EnergyNuclearGradientStdVectorD())
 
     def run_(self, inputs, submods):
@@ -95,7 +96,7 @@ def run_(self, inputs, submods):
         )
 
 
-def load_qcengine_modules(mm):
+def load_nwchem_via_molssi_modules(mm):
     """Loads the collection of modules that wrap QCElemental calls.
 
     Currently, the friends exported by this function are:
@@ -114,18 +115,18 @@ def load_qcengine_modules(mm):
 
     The final set of modules is the Cartesian product of all of the above.
 
+    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
     """
-
-    for program in ["nwchem"]:
-        if is_friend_enabled(program):
-            for method in ["SCF", "B3LYP", "MP2", "CCSD", "CCSD(T)"]:
-                egy_key = program + " : " + method
-                grad_key = egy_key + " Gradient"
-                mm.add_module(egy_key, QCEngineEnergy())
-                mm.add_module(grad_key, QCEngineGradient())
-
-                for key in [egy_key, grad_key]:
-                    mm.change_input(key, "program", program)
-                    mm.change_input(key, "method", method)
+    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())
+
+            for key in [egy_key, grad_key]:
+                mm.change_input(key, "program", "nwchem")
+                mm.change_input(key, "method", method)
diff --git a/src/python/friendzone/nwx2qcelemental/__init__.py b/src/python/friendzone/nwx2molssi/system_via_molssi.py
similarity index 91%
rename from src/python/friendzone/nwx2qcelemental/__init__.py
rename to src/python/friendzone/nwx2molssi/system_via_molssi.py
index 88a6d7e..8637b2c 100644
--- a/src/python/friendzone/nwx2qcelemental/__init__.py
+++ b/src/python/friendzone/nwx2molssi/system_via_molssi.py
@@ -1,4 +1,4 @@
-# Copyright 2024 NWChemEx
+# Copyright 2025 NWChemEx
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.
@@ -16,7 +16,7 @@
 import qcelemental
 from simde import MoleculeFromString
 
-from ..nwx2qcelemental.chemical_system_conversions import qc_mol2molecule
+from .chemical_system_conversions import qc_mol2molecule
 
 
 class SystemViaMolSSI(pp.ModuleBase):
@@ -38,11 +38,10 @@ def run_(self, inputs, submods):
         return pt.wrap_results(rv, mol)
 
 
-def load_qcelemental_modules(mm):
+def load_system_via_molssi_modules(mm):
     """Loads the collection of modules that wrap QCElemental calls.
 
     :param mm: The ModuleManager that the NWChem Modules will be loaded into.
     :type mm: pluginplay.ModuleManager
     """
-
     mm.add_module("ChemicalSystem via QCElemental", SystemViaMolSSI())
diff --git a/tests/python/unit_tests/nwx2ase/test_chemical_system_conversions.py b/tests/python/unit_tests/nwx2ase/test_chemical_system_conversions.py
index 63762c6..d9952b0 100644
--- a/tests/python/unit_tests/nwx2ase/test_chemical_system_conversions.py
+++ b/tests/python/unit_tests/nwx2ase/test_chemical_system_conversions.py
@@ -14,10 +14,10 @@
 
 import unittest
 
-from friendzone.friends import is_friend_enabled
+from friendzone.friends import is_ase_enabled
 from molecules import make_h2, make_h2o
 
-if is_friend_enabled("ase"):
+if is_ase_enabled():
     from ase import Atoms
     from friendzone.nwx2ase.chemical_system_conversions import (
         chemical_system2atoms,
@@ -68,5 +68,5 @@ def test_h2o(self):
         compare_ase(self, ase_mol, corr)
 
     def setUp(self):
-        if not is_friend_enabled("ase"):
+        if not is_ase_enabled():
             self.skipTest("ASE is not enabled!")
diff --git a/tests/python/unit_tests/nwx2ase/test_nwchem_via_ase.py b/tests/python/unit_tests/nwx2ase/test_nwchem_via_ase.py
index 1b21461..5793380 100644
--- a/tests/python/unit_tests/nwx2ase/test_nwchem_via_ase.py
+++ b/tests/python/unit_tests/nwx2ase/test_nwchem_via_ase.py
@@ -15,7 +15,8 @@
 import unittest
 
 import numpy as np
-from friendzone import friends, load_modules
+from friendzone import load_modules
+from friendzone.friends import is_ase_enabled, is_nwchem_enabled
 from molecules import make_h2
 from pluginplay import ModuleManager
 from simde import EnergyNuclearGradientStdVectorD, TotalEnergy
@@ -65,10 +66,9 @@ def test_ccsd_t(self):
         self.assertAlmostEqual(np.array(egy), -1.122251361965036, places=4)
 
     def setUp(self):
-        nwchem_enabled = friends.is_friend_enabled("nwchem")
-        ase_enabled = friends.is_friend_enabled("ase")
-
-        if not nwchem_enabled or not ase_enabled:
+        if not is_ase_enabled():
+            self.skipTest("ASE is not enabled!")
+        elif not is_nwchem_enabled():
             self.skipTest("NWChem backend is not enabled!")
 
         self.mm = ModuleManager()
diff --git a/tests/python/unit_tests/nwx2qcelemental/__init__.py b/tests/python/unit_tests/nwx2molssi/__init__.py
similarity index 100%
rename from tests/python/unit_tests/nwx2qcelemental/__init__.py
rename to tests/python/unit_tests/nwx2molssi/__init__.py
diff --git a/tests/python/unit_tests/nwx2qcelemental/test_chemical_system_conversions.py b/tests/python/unit_tests/nwx2molssi/test_chemical_system_conversions.py
similarity index 73%
rename from tests/python/unit_tests/nwx2qcelemental/test_chemical_system_conversions.py
rename to tests/python/unit_tests/nwx2molssi/test_chemical_system_conversions.py
index e278979..84f3a32 100644
--- a/tests/python/unit_tests/nwx2qcelemental/test_chemical_system_conversions.py
+++ b/tests/python/unit_tests/nwx2molssi/test_chemical_system_conversions.py
@@ -14,14 +14,17 @@
 
 import unittest
 
-import qcelemental as qcel
 from compare_molecules import compare_molecules
-from friendzone.nwx2qcelemental.chemical_system_conversions import (
-    chemical_system2qc_mol,
-    qc_mol2molecule,
-)
+from friendzone.friends import is_molssi_enabled
 from molecules import make_h2
 
+if is_molssi_enabled():
+    import qcelemental as qcel
+    from friendzone.nwx2molssi.chemical_system_conversions import (
+        chemical_system2qc_mol,
+        qc_mol2molecule,
+    )
+
 
 class TestChemicalSystem2QC(unittest.TestCase):
     def test_h2(self):
@@ -32,6 +35,10 @@ def test_h2(self):
         corr = qcel.models.Molecule.from_data(h2_as_str)
         self.assertEqual(qcel_mol, corr)
 
+    def setUp(self):
+        if not is_molssi_enabled():
+            self.skipTest("MolSSI is not enabled!")
+
 
 class TestQCMol2Molecule(unittest.TestCase):
     def test_h2(self):
@@ -40,3 +47,7 @@ def test_h2(self):
         mol = qcel.models.Molecule.from_data(h2_as_str)
         result = qc_mol2molecule(mol)
         compare_molecules(self, result, corr)
+
+    def setUp(self):
+        if not is_molssi_enabled():
+            self.skipTest("MolSSI friend is not enabled!")
diff --git a/tests/python/unit_tests/nwx2qcengine/test_nwchem.py b/tests/python/unit_tests/nwx2molssi/test_nwchem_via_molssi.py
similarity index 90%
rename from tests/python/unit_tests/nwx2qcengine/test_nwchem.py
rename to tests/python/unit_tests/nwx2molssi/test_nwchem_via_molssi.py
index 7224f4d..0665126 100644
--- a/tests/python/unit_tests/nwx2qcengine/test_nwchem.py
+++ b/tests/python/unit_tests/nwx2molssi/test_nwchem_via_molssi.py
@@ -15,13 +15,14 @@
 import unittest
 
 import numpy as np
-from friendzone import friends, load_modules
+from friendzone import load_modules
+from friendzone.friends import is_molssi_enabled, is_nwchem_enabled
 from molecules import make_h2
 from pluginplay import ModuleManager
 from simde import EnergyNuclearGradientStdVectorD, TotalEnergy
 
 
-class TestNWChem(unittest.TestCase):
+class TestNWChemViaMolSSI(unittest.TestCase):
     def test_scf(self):
         mol = make_h2()
         key = "NWChem : SCF"
@@ -65,7 +66,9 @@ def test_ccsd_t(self):
         self.assertAlmostEqual(np.array(egy), -1.122251361965036, places=4)
 
     def setUp(self):
-        if not friends.is_friend_enabled("nwchem"):
+        if not is_molssi_enabled():
+            self.skipTest("MolSSI is not enabled!")
+        elif not is_nwchem_enabled():
             self.skipTest("NWChem backend is not enabled!")
 
         self.mm = ModuleManager()
diff --git a/tests/python/unit_tests/nwx2qcelemental/test_system_via_molssi.py b/tests/python/unit_tests/nwx2molssi/test_system_via_molssi.py
similarity index 89%
rename from tests/python/unit_tests/nwx2qcelemental/test_system_via_molssi.py
rename to tests/python/unit_tests/nwx2molssi/test_system_via_molssi.py
index c9d16ae..5e5bf23 100644
--- a/tests/python/unit_tests/nwx2qcelemental/test_system_via_molssi.py
+++ b/tests/python/unit_tests/nwx2molssi/test_system_via_molssi.py
@@ -16,6 +16,7 @@
 
 from compare_molecules import compare_molecules
 from friendzone import load_modules
+from friendzone.friends import is_molssi_enabled
 from molecules import make_h2
 from pluginplay import ModuleManager
 from simde import MoleculeFromString
@@ -31,6 +32,9 @@ def test_h2(self):
         compare_molecules(self, corr.molecule, mol)
 
     def setUp(self):
+        if not is_molssi_enabled():
+            self.skipTest("MolSSI friend is not enabled!")
+
         self.mm = ModuleManager()
         load_modules(self.mm)
         self.pt = MoleculeFromString()
diff --git a/tests/python/unit_tests/nwx2qcengine/__init__.py b/tests/python/unit_tests/nwx2qcengine/__init__.py
deleted file mode 100644
index cb2dc38..0000000
--- a/tests/python/unit_tests/nwx2qcengine/__init__.py
+++ /dev/null
@@ -1,13 +0,0 @@
-# Copyright 2023 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.
diff --git a/tests/python/unit_tests/test_friends.py b/tests/python/unit_tests/test_friends.py
index a1cebf4..5b1584a 100644
--- a/tests/python/unit_tests/test_friends.py
+++ b/tests/python/unit_tests/test_friends.py
@@ -14,21 +14,27 @@
 
 import unittest
 from importlib.util import find_spec
+from shutil import which
 
-from friendzone.friends import friends, is_friend_enabled
+from friendzone import friends
 
 
 class TestFriends(unittest.TestCase):
-    def test_friends_list(self):
-        expected_friends = ["ase", "nwchem"]
-        actual_friends = friends()
-        self.assertCountEqual(actual_friends, expected_friends)
+    def test_is_ase_enabled(self):
+        expected = find_spec("ase") is not None
+        actual = friends.is_ase_enabled()
+        self.assertEqual(expected, actual)
 
-    def test_is_friend_enabled(self):
-        # For known friends, the result should match the system state
-        for friend in friends():
-            enabled = is_friend_enabled(friend)
-            module_found = find_spec(friend) is not None
-            self.assertEqual(enabled, module_found)
-        # For unknown friends, the result should be False
-        self.assertFalse(is_friend_enabled("non_existent_friend"))
+    def test_is_molssi_enabled(self):
+        expected = True
+        for req in ["qcelemental", "qcengine", "networkx"]:
+            if find_spec(req) is None:
+                expected = False
+                break
+        actual = friends.is_molssi_enabled()
+        self.assertEqual(expected, actual)
+
+    def test_is_nwchem_enabled(self):
+        expected = which("nwchem") is not None
+        actual = friends.is_nwchem_enabled()
+        self.assertEqual(expected, actual)

From 90c8b73199085ceaff3b160f8bf7b91355573542 Mon Sep 17 00:00:00 2001
From: "Jonathan M. Waldrop" <relik107@gmail.com>
Date: Tue, 11 Nov 2025 22:22:33 -0600
Subject: [PATCH 12/13] revert MolSSI module names

---
 .../friendzone/nwx2molssi/nwchem_via_molssi.py       | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/python/friendzone/nwx2molssi/nwchem_via_molssi.py b/src/python/friendzone/nwx2molssi/nwchem_via_molssi.py
index c617754..ecacbf4 100644
--- a/src/python/friendzone/nwx2molssi/nwchem_via_molssi.py
+++ b/src/python/friendzone/nwx2molssi/nwchem_via_molssi.py
@@ -57,7 +57,7 @@ def _run_impl(driver, inputs, rv, runtime):
     return pts["energy"].wrap_results(rv, egy)
 
 
-class _QCEngineEnergy(pp.ModuleBase):
+class QCEngineEnergy(pp.ModuleBase):
     """Driver module for computing energies with QCEngine.
 
     This class relies on _run_impl to actually implement run_.
@@ -66,7 +66,7 @@ class _QCEngineEnergy(pp.ModuleBase):
     def __init__(self):
         pp.ModuleBase.__init__(self)
         self.satisfies_property_type(TotalEnergy())
-        self.description(_QCEngineEnergy.__doc__)
+        self.description(QCEngineEnergy.__doc__)
         self.add_input("program").set_description("Friend to call")
         self.add_input("method").set_description("Level of theory")
         self.add_input("basis set").set_description("Name of AO basis set")
@@ -75,7 +75,7 @@ def run_(self, inputs, submods):
         return _run_impl("energy", inputs, self.results(), self.get_runtime())
 
 
-class _QCEngineGradient(_QCEngineEnergy):
+class QCEngineGradient(QCEngineEnergy):
     """Driver module for computing gradients with QCEngine.
 
     This class extends QCEngineEnergy (QCEngine always computes the energy
@@ -87,7 +87,7 @@ class _QCEngineGradient(_QCEngineEnergy):
     """
 
     def __init__(self):
-        _QCEngineEnergy.__init__(self)
+        QCEngineEnergy.__init__(self)
         self.satisfies_property_type(EnergyNuclearGradientStdVectorD())
 
     def run_(self, inputs, submods):
@@ -124,8 +124,8 @@ def load_nwchem_via_molssi_modules(mm):
         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())
+            mm.add_module(egy_key, QCEngineEnergy())
+            mm.add_module(grad_key, QCEngineGradient())
 
             for key in [egy_key, grad_key]:
                 mm.change_input(key, "program", "nwchem")

From 61cd73a0a0079f28f8642111af62acbadfc4cb63 Mon Sep 17 00:00:00 2001
From: "Jonathan M. Waldrop" <relik107@gmail.com>
Date: Thu, 13 Nov 2025 15:13:40 -0600
Subject: [PATCH 13/13] CMake updates and Zach's suggestions

---
 .licenserc.yaml                               |  1 +
 CMakeLists.txt                                |  2 +-
 cmake/ase.cmake                               |  4 +-
 cmake/molssi.cmake                            |  8 ++-
 cmake/nwchem.cmake                            |  4 +-
 pyproject.toml                                |  4 +-
 src/python/friendzone/__init__.py             | 16 +++---
 src/python/friendzone/friends.py              |  9 ++--
 src/python/friendzone/nwx2ase/__init__.py     | 14 ++++--
 .../friendzone/nwx2ase/nwchem_via_ase.py      | 10 +++-
 src/python/friendzone/nwx2molssi/__init__.py  | 24 +++++----
 .../nwx2molssi/nwchem_via_molssi.py           |  4 +-
 .../nwx2molssi/system_via_molssi.py           |  4 +-
 tests/python/unit_tests/test_friends.py       | 50 +++++++++++++------
 14 files changed, 91 insertions(+), 63 deletions(-)

diff --git a/.licenserc.yaml b/.licenserc.yaml
index ea83d21..713404b 100644
--- a/.licenserc.yaml
+++ b/.licenserc.yaml
@@ -20,6 +20,7 @@ header:
   paths-ignore:
     - .github/
     - docs/Makefile
+    - docs/build/
     - LICENSE
     - docs/requirements.txt
     - docs/source/bibliography/*.bib
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 7ea2326..e7ddbec 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -67,7 +67,7 @@ include(nwchem)
 
 #TOOD: Replace cmaize_add_library when it supports Python
 add_library(${PROJECT_NAME} INTERFACE)
-target_link_libraries(${PROJECT_NAME} INTERFACE simde ase molssi nwchem)
+target_link_libraries(${PROJECT_NAME} INTERFACE simde)
 
 if("${BUILD_TESTING}")
     include(CTest)
diff --git a/cmake/ase.cmake b/cmake/ase.cmake
index c8ced54..99d97ab 100644
--- a/cmake/ase.cmake
+++ b/cmake/ase.cmake
@@ -23,12 +23,10 @@ if("${BUILD_PYBIND11_PYBINDINGS}")
     #]]
     function(find_ase)
         assert_python_module("ase")
-        message("Found ASE: ${ASE_FOUND}")
+        message(STATUS "Found ASE: ${ASE_FOUND}")
     endfunction()
 
     if("${ENABLE_ASE}")
         find_ase()
     endif()
 endif()
-
-add_library(ase INTERFACE)
diff --git a/cmake/molssi.cmake b/cmake/molssi.cmake
index e072401..3341ee5 100644
--- a/cmake/molssi.cmake
+++ b/cmake/molssi.cmake
@@ -23,16 +23,14 @@ if("${BUILD_PYBIND11_PYBINDINGS}")
     #]]
     function(find_molssi)
         assert_python_module("qcelemental")
-        message("Found qcelemental: ${QCELEMENTAL_FOUND}")
+        message(STATUS "Found qcelemental: ${QCELEMENTAL_FOUND}")
         assert_python_module("qcengine")
-        message("Found qcengine: ${QCENGINE_FOUND}")
+        message(STATUS "Found qcengine: ${QCENGINE_FOUND}")
         assert_python_module("networkx")
-        message("Found networkx: ${NETWORKX_FOUND}")
+        message(STATUS "Found networkx: ${NETWORKX_FOUND}")
     endfunction()
 
     if("${ENABLE_MOLSSI}")
         find_molssi()
     endif()
 endif()
-
-add_library(molssi INTERFACE)
diff --git a/cmake/nwchem.cmake b/cmake/nwchem.cmake
index 317d813..26f1879 100644
--- a/cmake/nwchem.cmake
+++ b/cmake/nwchem.cmake
@@ -21,12 +21,10 @@ if("${BUILD_PYBIND11_PYBINDINGS}")
     #]]
     function(find_nwchem)
         find_program(NWCHEM_FOUND nwchem REQUIRED)
-        message("Found nwchem: ${NWCHEM_FOUND}")
+        message(STATUS "Found nwchem: ${NWCHEM_FOUND}")
     endfunction()
 
     if("${ENABLE_NWCHEM}")
         find_nwchem()
     endif()
 endif()
-
-add_library(nwchem INTERFACE)
diff --git a/pyproject.toml b/pyproject.toml
index 002d3ea..7e50ebe 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -77,10 +77,10 @@ molssi = ["qcengine", "qcelemental", "networkx"]
 
 # Dependency groups are optional dependencies that are not intented to appear
 # after packaging, usually used to help with testing or development
-# Example: pip install . --group dev
+# Example: pip install --group dev
 [dependency-groups]
 test = ["pytest"]
-dev = [{ include-group = "test" }]
+dev = [{ include-group = "test" }, "tox", "pre-commit"]
 
 [tool.pytest.ini_options]
 minversion = "8.0"
diff --git a/src/python/friendzone/__init__.py b/src/python/friendzone/__init__.py
index 352beb2..445b43e 100644
--- a/src/python/friendzone/__init__.py
+++ b/src/python/friendzone/__init__.py
@@ -17,14 +17,18 @@
 
 
 def load_modules(mm):
-    """Loads the collection of all modules provided by Friendzone. This function
-    calls the various friend specific module loading functions, including:
+    """Loads the collection of all modules provided by Friendzone.
 
-    *  `load_ase_modules`
-    *  `load_molssi_modules`
+    This function calls the various friend specific module loading functions,
+    including:
 
-    Note some and/or all of these may be no-ops depending on what friends were
-    enabled.
+    *  ``load_ase_modules``
+    *  ``load_molssi_modules``
+
+    .. note::
+
+        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
diff --git a/src/python/friendzone/friends.py b/src/python/friendzone/friends.py
index 34a036d..c623247 100644
--- a/src/python/friendzone/friends.py
+++ b/src/python/friendzone/friends.py
@@ -17,8 +17,7 @@
 
 
 def is_ase_enabled():
-    """Checks whether the ASE friend is enabled by verifying that the `ase`
-    package is installed.
+    """Checks whether the ASE friend is enabled.
 
     :return: True if the ASE friend is enabled, False otherwise.
     :rtype: bool
@@ -27,8 +26,7 @@ def is_ase_enabled():
 
 
 def is_molssi_enabled():
-    """Checks whether the MolSSI friend is enabled by verifying that the
-    `qcelemental`, `qcengine`, and `networkx` packages are installed.
+    """Checks whether the MolSSI friend is enabled.
 
     :return: True if the MolSSI friend is enabled, False otherwise.
     :rtype: bool
@@ -40,8 +38,7 @@ def is_molssi_enabled():
 
 
 def is_nwchem_enabled():
-    """Checks whether the NWChem friend is enabled by verifying that the
-    `nwchem` executable is available on the system PATH.
+    """Checks whether the NWChem friend is enabled.
 
     :return: True if the NWChem friend is enabled, False otherwise.
     :rtype: bool
diff --git a/src/python/friendzone/nwx2ase/__init__.py b/src/python/friendzone/nwx2ase/__init__.py
index 054ead5..e56e675 100644
--- a/src/python/friendzone/nwx2ase/__init__.py
+++ b/src/python/friendzone/nwx2ase/__init__.py
@@ -19,13 +19,17 @@
 
 
 def load_ase_modules(mm):
-    """Loads the collection of all ASE modules. This function calls the various
-    submodule specific loading functions, including:
+    """Loads the collection of all ASE modules.
 
-    *  `load_nwchem_via_ase_modules`
+    This function calls the various submodule specific loading functions,
+    including:
 
-    Note 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.
+    *  ``load_nwchem_via_ase_modules``
+
+    .. note::
+
+        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
diff --git a/src/python/friendzone/nwx2ase/nwchem_via_ase.py b/src/python/friendzone/nwx2ase/nwchem_via_ase.py
index 740304b..fb72c27 100644
--- a/src/python/friendzone/nwx2ase/nwchem_via_ase.py
+++ b/src/python/friendzone/nwx2ase/nwchem_via_ase.py
@@ -95,17 +95,23 @@ def run_(self, inputs, submods):
 
 
 def load_nwchem_via_ase_modules(mm):
-    """Loads the collection of all ASE(NWChem) modules. This function is a no-op
-    if NWChem is not installed.
+    """Loads the collection of all ASE(NWChem) modules.
+
+    .. 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
     """
     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())
+
             for key in [egy_key, grad_key]:
                 mm.change_input(key, "method", method)
diff --git a/src/python/friendzone/nwx2molssi/__init__.py b/src/python/friendzone/nwx2molssi/__init__.py
index 5c6d2a3..8d5c3af 100644
--- a/src/python/friendzone/nwx2molssi/__init__.py
+++ b/src/python/friendzone/nwx2molssi/__init__.py
@@ -20,19 +20,23 @@
 
 
 def load_molssi_modules(mm):
-    """Loads the collection of all MolSSI modules. This function calls the
-    various submodule specific loading functions, including:
+    """Loads the collection of all MolSSI modules.
 
-    *  `load_system_via_molssi_modules`
-    *  `load_nwchem_via_molssi_modules`
+    This function calls the various submodule specific loading functions,
+    including:
 
-    Note some and/or all of these may be no-ops depending on what friends were
-    enabled. This entire function is a no-op if the following dependencies are
-    not installed:
+    *  ``load_system_via_molssi_modules``
+    *  ``load_nwchem_via_molssi_modules``
 
-    *  `qcelemental`
-    *  `qcengine`
-    *  `networkx`
+    .. note::
+
+        Some and/or all of these may be no-ops depending on what friends were
+        enabled. This entire function is a no-op if the following dependencies
+        are not installed:
+
+        *  ``qcelemental``
+        *  ``qcengine``
+        *  ``networkx``
 
     :param mm: The ModuleManager that the all Modules will be loaded into.
     :type mm: pluginplay.ModuleManager
diff --git a/src/python/friendzone/nwx2molssi/nwchem_via_molssi.py b/src/python/friendzone/nwx2molssi/nwchem_via_molssi.py
index ecacbf4..124b250 100644
--- a/src/python/friendzone/nwx2molssi/nwchem_via_molssi.py
+++ b/src/python/friendzone/nwx2molssi/nwchem_via_molssi.py
@@ -115,7 +115,9 @@ def load_nwchem_via_molssi_modules(mm):
 
     The final set of modules is the Cartesian product of all of the above.
 
-    This function is a no-op if NWChem is not installed.
+    .. note::
+
+        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
diff --git a/src/python/friendzone/nwx2molssi/system_via_molssi.py b/src/python/friendzone/nwx2molssi/system_via_molssi.py
index 8637b2c..93a5431 100644
--- a/src/python/friendzone/nwx2molssi/system_via_molssi.py
+++ b/src/python/friendzone/nwx2molssi/system_via_molssi.py
@@ -20,9 +20,7 @@
 
 
 class SystemViaMolSSI(pp.ModuleBase):
-    """Creates an NWChemEx ChemicalSystem by going through MolSSI's string
-    parser.
-    """
+    """Creates an NWChemEx ChemicalSystem by using MolSSI's string parser."""
 
     def __init__(self):
         pp.ModuleBase.__init__(self)
diff --git a/tests/python/unit_tests/test_friends.py b/tests/python/unit_tests/test_friends.py
index 5b1584a..83f0370 100644
--- a/tests/python/unit_tests/test_friends.py
+++ b/tests/python/unit_tests/test_friends.py
@@ -13,28 +13,46 @@
 # limitations under the License.
 
 import unittest
-from importlib.util import find_spec
-from shutil import which
+from unittest.mock import patch
 
 from friendzone import friends
 
 
+@patch("friendzone.friends.find_spec")
+@patch("friendzone.friends.which")
 class TestFriends(unittest.TestCase):
-    def test_is_ase_enabled(self):
-        expected = find_spec("ase") is not None
+    def test_is_ase_enabled_when_detected(self, mock_which, mock_find_spec):
+        mock_find_spec.return_value = True
         actual = friends.is_ase_enabled()
-        self.assertEqual(expected, actual)
-
-    def test_is_molssi_enabled(self):
-        expected = True
-        for req in ["qcelemental", "qcengine", "networkx"]:
-            if find_spec(req) is None:
-                expected = False
-                break
+        self.assertTrue(actual)
+
+    def test_is_ase_enabled_when_not_detected(
+        self, mock_which, mock_find_spec
+    ):
+        mock_find_spec.return_value = None
+        actual = friends.is_ase_enabled()
+        self.assertFalse(actual)
+
+    def test_is_molssi_enabled_when_detected(self, mock_which, mock_find_spec):
+        mock_find_spec.return_value = True
         actual = friends.is_molssi_enabled()
-        self.assertEqual(expected, actual)
+        self.assertTrue(actual)
+
+    def test_is_molssi_enabled_when_not_detected(
+        self, mock_which, mock_find_spec
+    ):
+        mock_find_spec.return_value = None
+        actual = friends.is_molssi_enabled()
+        self.assertFalse(actual)
+
+    def test_is_nwchem_enabled_when_detected(self, mock_which, mock_find_spec):
+        mock_which.return_value = True
+        actual = friends.is_nwchem_enabled()
+        self.assertTrue(actual)
 
-    def test_is_nwchem_enabled(self):
-        expected = which("nwchem") is not None
+    def test_is_nwchem_enabled_when_not_detected(
+        self, mock_which, mock_find_spec
+    ):
+        mock_which.return_value = None
         actual = friends.is_nwchem_enabled()
-        self.assertEqual(expected, actual)
+        self.assertFalse(actual)