Update

.github/workflows/pull_request.yaml

@@ -26,6 +26,6 @@ jobs:
     with:
       config_file: '.github/.licenserc.yaml'
       source_dir: 'include src tests'
-      compilers: '["gcc-11"]'
+      compilers: '["gcc-11", "clang-14"]'
       doc_target: 'integrals_cxx_api'
     secrets: inherit

CMakeLists.txt

@@ -13,105 +13,84 @@
 # limitations under the License.
 
 cmake_minimum_required(VERSION 3.14)
-set(VERSION 1.0.0) #TODO: get from git
-project(integrals VERSION "${VERSION}" LANGUAGES CXX)
 
-include(FetchContent)
-FetchContent_Declare(
-    nwx_cmake
-    GIT_REPOSITORY https://github.com/NWChemEx/NWXCMake
-)
-FetchContent_MakeAvailable(nwx_cmake)
-list(APPEND CMAKE_MODULE_PATH "${nwx_cmake_SOURCE_DIR}/cmake")
+# Downloads common CMake modules used throughout NWChemEx
+include(cmake/get_nwx_cmake.cmake)
 
-set(
-    CMAKE_MODULE_PATH "${CMAKE_MODULE_PATH}" "${PROJECT_SOURCE_DIR}/cmake"
-    CACHE STRING "" FORCE
-)
 
-include(get_cmaize)
+#Sets the version to whatever git thinks it is
+include(get_version_from_git)
+get_version_from_git(integrals_version "${CMAKE_CURRENT_LIST_DIR}")
+project(integrals VERSION "${integrals_version}" LANGUAGES CXX)
+
 include(nwx_versions)
+include(get_cmaize)
 include(nwx_cxx_api_docs)
-nwx_cxx_api_docs("${CMAKE_CURRENT_SOURCE_DIR}/integrals")
 
-### Options ###
-option(BUILD_TESTING "Should we build the tests?" OFF)
-option(BUILD_PYBIND11_PYBINDINGS "Use pybind11 to build Python3 bindings?" OFF)
-option(BUILD_CPPYY_PYBINDINGS "Use Cppyy to build Python3 bindings?" OFF)
+### Paths ###
+set(INTEGRALS_SOURCE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/src")
+set(INTEGRALS_INCLUDE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/include")
+set(INTEGRALS_TESTS_DIR "${CMAKE_CURRENT_SOURCE_DIR}/tests")
 
+nwx_cxx_api_docs("${INTEGRALS_SOURCE_DIR}" "${INTEGRALS_INCLUDE_DIR}")
+
+### Options ###
+cmaize_option_list(
+    BUILD_TESTING OFF "Should we build the tests?"
+    BUILD_PYBIND11_PYBINDINGS ON "Build pybind11 python3 bindings?"
+)
 
 # Can't build from github due to Libint setup.
 # Will find prebuilt. Probably for the best.
 cmaize_find_or_build_dependency(
     Libint2
     URL github.com/evaleev/libint
-    VERSION ${NWX_LIBINT2_VERSION}
     BUILD_TARGET int2
     FIND_TARGET Libint2::int2
 )
 
 cmaize_find_or_build_dependency(
     simde
     URL github.com/NWChemEx/SimDE
-    PRIVATE TRUE
-    VERSION ${NWX_SIMDE_VERSION}
     BUILD_TARGET simde
     FIND_TARGET nwx::simde
     CMAKE_ARGS BUILD_TESTING=OFF
+               BUILD_PYBIND11_PYBINDINGS=${BUILD_PYBIND11_PYBINDINGS}
 )
 
-set(project_src_dir "${CMAKE_CURRENT_LIST_DIR}/src/${PROJECT_NAME}")
-set(project_inc_dir "${CMAKE_CURRENT_LIST_DIR}/include/${PROJECT_NAME}")
-
 cmaize_add_library(
     ${PROJECT_NAME}
-    SOURCE_DIR "${project_src_dir}"
-    INCLUDE_DIRS "${project_inc_dir}"
+    SOURCE_DIR "${INTEGRALS_SOURCE_DIR}/${PROJECT_NAME}"
+    INCLUDE_DIRS "${INTEGRALS_INCLUDE_DIR}/${PROJECT_NAME}"
     DEPENDS Libint2 simde
 )
 
 include(nwx_pybind11)
 nwx_add_pybind11_module(
     ${PROJECT_NAME}
-    SOURCE_DIR "${CMAKE_CURRENT_LIST_DIR}/src/python"
+    SOURCE_DIR "${INTEGRALS_SOURCE_DIR}/python"
     DEPENDS "${PROJECT_NAME}"
 )
 
-include(nwx_python_mods)
-cppyy_make_python_package(PACKAGE integrals NAMESPACES integrals DEPPACKAGES simde )
-
 if("${BUILD_TESTING}")
-    set(CXX_TEST_DIR ${CMAKE_CURRENT_LIST_DIR}/tests/cxx)
-    set(PYTHON_TEST_DIR ${CMAKE_CURRENT_LIST_DIR}/tests/python)
+    set(CXX_TEST_DIR ${INTEGRALS_TESTS_DIR}/cxx/)
+    set(PYTHON_TEST_DIR ${INTEGRALS_TESTS_DIR}/python)
 
     cmaize_find_or_build_dependency(
         Catch2
         URL github.com/catchorg/Catch2
         BUILD_TARGET Catch2
         FIND_TARGET Catch2::Catch2
-        VERSION ${NWX_CATCH2_VERSION}
-    )
-    cmaize_find_or_build_dependency(
-        mokup
-        URL github.com/NWChemEx/Mokup
-        PRIVATE TRUE
-        VERSION ${NWX_MOKUP_VERSION}
-        BUILD_TARGET mokup
-        FIND_TARGET nwx::mokup
-        CMAKE_ARGS BUILD_TESTING=OFF
+        VERSION v3.6.0
     )
+
     cmaize_add_tests(
         test_unit_integrals
-        SOURCE_DIR "${CXX_TEST_DIR}/unit"
-        INCLUDE_DIRS "${project_src_dir}"
-        DEPENDS Catch2 mokup ${PROJECT_NAME}
-    )
-    cmaize_add_tests(
-        test_integration_integrals
-        SOURCE_DIR "${CXX_TEST_DIR}/integration"
-        INCLUDE_DIRS "${project_src_dir}"
-        DEPENDS Catch2 mokup ${PROJECT_NAME}
+        SOURCE_DIR "${CXX_TEST_DIR}/unit/${PROJECT_NAME}"
+        INCLUDE_DIRS "${INTEGRALS_SOURCE_DIR}/${PROJECT_NAME}"
+        DEPENDS Catch2 ${PROJECT_NAME}
     )
+
     nwx_pybind11_tests(
         py_integrals "${PYTHON_TEST_DIR}/unit_tests/test_integrals.py"
         SUBMODULES pluginplay chemist parallelzone simde

tests/python/unit_tests/ao_integrals/__init__.py → cmake/get_nwx_cmake.cmake

@@ -1,4 +1,4 @@
-# Copyright 2023 NWChemEx-Project
+# Copyright 2024 NWChemEx-Project
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.
@@ -12,3 +12,20 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
+include_guard()
+
+macro(get_nwx_cmake)
+    include(FetchContent)
+    FetchContent_Declare(
+        nwx_cmake
+        GIT_REPOSITORY https://github.com/NWChemEx/NWXCMake
+    )
+    FetchContent_MakeAvailable(nwx_cmake)
+    set(
+        CMAKE_MODULE_PATH "${CMAKE_MODULE_PATH}" "${nwx_cmake_SOURCE_DIR}/cmake"
+        CACHE STRING ""
+        FORCE
+    )
+endmacro()
+
+get_nwx_cmake()

docs/requirements.txt

@@ -1,2 +1,3 @@
-sphinx
-sphinx_rtd_theme
+GitPython
+sphinx==v7.2.6
+sphinx_rtd_theme==1.3.0

docs/source/conf.py

@@ -21,44 +21,55 @@
 # http://www.sphinx-doc.org/en/master/config
 
 import os
+import git
 
 # -- Project information -----------------------------------------------------
 
-project = u'LibChemist'
+project = u'Integrals'
 copyright = u'2020, NWChemEx Team'
 author = u'NWChemEx Team'
 
-# Get the version from version.txt
-with open('../../version.txt', 'r') as file:
-    version = file.read().replace('\n', '')
-# The full version, including alpha/beta/rc tags
-release = version
-
 ##############################################################################
 #           Shouldn't need to change anything below this point               #
 ##############################################################################
 
+# -- Project Paths -----------------------------------------------------------
+
+dir_path = os.path.dirname(os.path.realpath(__file__))
+doc_path = os.path.dirname(dir_path)
+root_path = os.path.dirname(doc_path)
+
+# -- Package Version ---------------------------------------------------------
+
+# Read the git tags, from ../../.git and find the most recent one
+repo = git.Repo(root_path)
+tags = sorted(repo.tags, key=lambda t: t.commit.committed_datetime)
+
+if len(tags):
+    last_tag = tags[-1]
+else:
+    last_tag = "1.0.0"
+
+# This is the strictly numeric version (e.g., no "beta" qualifier)
+version = str(last_tag)
+
+# This is the full version (includes qualifiers like "beta" or
+# "release candidate")
+release = version
+
 # -- General configuration ---------------------------------------------------
 
 # If your documentation needs a minimal Sphinx version, state it here.
 #
-# needs_sphinx = '1.0'
+needs_sphinx = '7.2.6'
 
 # Add any Sphinx extension module names here, as strings. They can be
 # extensions coming with Sphinx (named 'sphinx.ext.*') or your custom
 # ones.
 extensions = [
-    'sphinx.ext.autodoc',
-    'sphinx.ext.doctest',
-    'sphinx.ext.intersphinx',
-    'sphinx.ext.todo',
-    'sphinx.ext.coverage',
-    'sphinx.ext.mathjax',
-    'sphinx.ext.githubpages'
+    'sphinx.ext.autodoc', 'sphinx.ext.mathjax', 'sphinx.ext.githubpages',
+    'sphinx.ext.autosummary', 'sphinx_rtd_theme', 'sphinx.ext.intersphinx'
 ]
-dir_path = os.path.dirname(os.path.realpath(__file__))
-doc_path = os.path.dirname(dir_path)
-root_path = os.path.dirname(doc_path)
 
 # Add any paths that contain templates here, relative to this directory.
 #templates_path = ['_templates']
@@ -77,7 +88,7 @@
 #
 # This is also used if you do content translation via gettext catalogs.
 # Usually you set "language" from the command line for these cases.
-language = None
+language = 'en'
 
 # List of patterns, relative to source directory, that match files and
 # directories to ignore when looking for source files.
@@ -87,6 +98,8 @@
 # The name of the Pygments (syntax highlighting) style to use.
 pygments_style = 'sphinx'
 
+numfig = True
+numfig_secnum_depth = 0
 
 # -- Options for HTML output -------------------------------------------------
 
@@ -116,13 +129,11 @@
 #
 # html_sidebars = {}
 
-
 # -- Options for HTMLHelp output ---------------------------------------------
 
 # Output file base name for HTML help builder.
 htmlhelp_basename = project + 'doc'
 
-
 # -- Options for LaTeX output ------------------------------------------------
 
 latex_elements = {
@@ -147,38 +158,30 @@
 # (source start file, target name, title,
 #  author, documentclass [howto, manual, or own class]).
 latex_documents = [
-    (master_doc, project + '.tex',project + ' Documentation', author, 'manual'),
+    (master_doc, project + '.tex', project + ' Documentation', author,
+     'manual'),
 ]
 
-
 # -- Options for manual page output ------------------------------------------
 
 # One entry per manual page. List of tuples
 # (source start file, name, description, authors, manual section).
-man_pages = [
-    (master_doc, project.lower(), project + ' Documentation', [author], 1)
-]
-
+man_pages = [(master_doc, project.lower(), project + ' Documentation',
+              [author], 1)]
 
 # -- Options for Texinfo output ----------------------------------------------
 
 # Grouping the document tree into Texinfo files. List of tuples
 # (source start file, target name, title, author,
 #  dir menu entry, description, category)
 texinfo_documents = [
-    (master_doc, project, project + ' Documentation',
-     author, project, 'One line description of project.', 'Miscellaneous'),
+    (master_doc, project, project + ' Documentation', author, project,
+     'One line description of project.', 'Miscellaneous'),
 ]
 
-
 # -- Extension configuration -------------------------------------------------
 
 # -- Options for intersphinx extension ---------------------------------------
 
 # Example configuration for intersphinx: refer to the Python standard library.
-intersphinx_mapping = {'https://docs.python.org/': None}
-
-# -- Options for todo extension ----------------------------------------------
-
-# If true, `todo` and `todoList` produce output, else they produce nothing.
-todo_include_todos = True
+intersphinx_mapping = {'python': ('https://docs.python.org/3', None)}