Python Packaging

.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

.licenserc.yaml

@@ -25,7 +25,7 @@ header:
     - docs/source/bibliography/*.bib
     - docs/source/nitpick_exceptions
     - version.txt
-    - cmake/friends.py.in
     - build/
+    - venv/
 
   comment: never

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)

pyproject.toml

@@ -0,0 +1,88 @@
+# 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]
+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 = "Provides SimDE compatible APIs so that NWChemEx can play nicely with its friends."
+readme = "README.md"
+authors = [{ name = "zachcran", email = "[email protected]" }]
+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"]
+# NOTE: Invisible dependency for now until Python bindings at SimDE are
+# packaged properly and available here
+# dependencies = ["simde"]
+
+
+[tool.setuptools]
+# 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
+# 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" }]
+
+[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"]

src/python/friendzone/friends.py

@@ -0,0 +1,43 @@
+# 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.
+
+from importlib.util import find_spec
+
+
+def friends() -> list[str]:
+    """Returns a list of potentially supported friends.
+
+    :return: A list of names of potentially supported friends.
+    :rtype: list[str]
+    """
+    friends_list = [
+        "ase",
+        "nwchem",
+    ]
+    return friends_list
+
+
+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
+    """
+    if friend in friends() and find_spec(friend) is not None:
+        return True
+    return False

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"))