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 ###
@@ -47,6 +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?"
 )
 
@@ -70,18 +62,12 @@ set(
 
 ## Find friends ##
 include(ase)
+include(molssi)
 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)
+target_link_libraries(${PROJECT_NAME} INTERFACE simde ase molssi nwchem)
 
 if("${BUILD_TESTING}")
     include(CTest)

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)

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()
 

pyproject.toml

@@ -0,0 +1,91 @@
+# 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]" },
+    { name = "jwaldrop107", 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"]
+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
+[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/__init__.py

@@ -13,17 +13,15 @@
 # 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):
     """Loads the collection of all modules provided by Friendzone. This function
     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)