initial setup

.github/.licenserc.yaml

@@ -0,0 +1,28 @@
+# Copyright 2021 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.
+#
+header:
+  license:
+    spdx-id: Apache-2.0
+    copyright-owner: NWChemEx-Project
+
+  paths-ignore:
+    - .github/
+    - docs/Makefile
+    - docs/requirements.txt
+    - src/scf/common/
+    - src/scf/scf/
+    - LICENSE
+
+  comment: never

.github/workflows/merge.yaml

@@ -0,0 +1,29 @@
+# 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.
+# 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.
+#
+
+name: .github Merge Workflow
+
+on:
+  push:
+    branches:
+      - master
+
+jobs:
+  Common-Merge:
+    uses: NWChemEx/.github/.github/workflows/common_merge.yaml@master
+    with:
+      doc_target: 'nux_cxx_api'
+      generate_module_docs: true
+    secrets: inherit

.github/workflows/pull_request.yaml

@@ -0,0 +1,32 @@
+# 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.
+# 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.
+#
+
+name: .github Pull Request Workflow
+
+on:
+  pull_request:
+    branches:
+      - master
+
+jobs:
+  default_build:
+    uses: NWChemEx/.github/.github/workflows/common_pull_request.yaml@master
+    with:
+      config_file: '.github/.licenserc.yaml'
+      source_dir: ''
+      compilers: '["gcc-11"]'
+      doc_target: 'nux_cxx_api'
+      build_fail_on_warning: false
+    secrets: inherit

.gitignore

@@ -0,0 +1,52 @@
+# 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.
+# 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.
+
+# These are extensions commonly used to denote temporary files
+*.tmp
+*.autosave
+*.bak
+
+# 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/
+
+# Users commonly store their specific CMake settings in a toolchain file
+toolchain.cmake
+
+# These are the default names for the components of the cache
+cache.db
+uuid.db
+
+install/

CMakeLists.txt

@@ -0,0 +1,88 @@
+# 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.
+# 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.
+
+cmake_minimum_required(VERSION 3.14)
+
+# Downloads common CMake modules used throughout NWChemEx
+
+#Sets the version to whatever git thinks it is
+#include(get_version_from_git)
+#get_version_from_git(scf_version "${CMAKE_CURRENT_LIST_DIR}")
+project(nux VERSION "1.0.0" LANGUAGES CXX)
+include(cmake/get_nwx_cmake.cmake)
+include(nwx_versions)
+include(get_cmaize)
+include(nwx_cxx_api_docs)
+
+set(NUX_SOURCE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/src")
+set(NUX_INCLUDE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/include")
+set(NUX_TESTS_DIR "${CMAKE_CURRENT_SOURCE_DIR}/tests")
+
+nwx_cxx_api_docs("${NUX_SOURCE_DIR}" "${NUX_INCLUDE_DIR}")
+
+### Options ###
+cmaize_option_list(
+    BUILD_TESTING OFF "Should we build the tests?"
+    BUILD_PYBIND11_PYBINDINGS ON "Build Python bindings with pybind11?"
+    INTEGRATION_TESTING OFF "Should we build the integration tests?"
+)
+
+set(DEPENDENCIES simde)
+
+foreach(dependency_i ${DEPENDENCIES})
+    include(get_${dependency_i})
+endforeach()
+
+cmaize_add_library(
+    ${PROJECT_NAME}
+    SOURCE_DIR "${NUX_SOURCE_DIR}/cxx/nux"
+    INCLUDE_DIRS "${NUX_INCLUDE_DIR}/nux"
+    DEPENDS "${DEPENDENCIES}"
+)
+
+include(nwx_pybind11)
+nwx_add_pybind11_module(
+    ${PROJECT_NAME}
+    SOURCE_DIR "${NUX_SOURCE_DIR}/python"
+    DEPENDS "${PROJECT_NAME}"
+)
+
+if("${BUILD_TESTING}") 
+    include(CTest)
+    set(PYTHON_TEST_DIR "${NUX_TESTS_DIR}/python")
+    set(CXX_TEST_DIR "${NUX_TESTS_DIR}/cxx")
+
+    include(get_catch2)
+    cmaize_add_tests(
+        unit_test_${PROJECT_NAME}
+        SOURCE_DIR "${CXX_TEST_DIR}/unit_tests"
+        INCLUDE_DIRS "${NUX_SOURCE_DIR}/cxx/nux"
+        DEPENDS Catch2 ${PROJECT_NAME}
+    )
+    nwx_pybind11_tests(
+        py_unit_test_${PROJECT_NAME}
+        "${PYTHON_TEST_DIR}/unit_tests/run_unit_tests.py"
+        SUBMODULES nux simde chemist pluginplay parallelzone
+    )
+
+    if("${INTEGRATION_TESTING}")
+        include(get_nwchemex)
+        nwx_pybind11_tests(
+            py_integration_test_${PROJECT_NAME}
+            "${PYTHON_TEST_DIR}/integration_tests/run_integration_tests.py"
+            SUBMODULES nwchemex nux chemcache simde chemist pluginplay 
+                       parallelzone scf friendzone
+        )
+    endif()
+endif()

README.md

@@ -1,2 +1,18 @@
-# NUX
-NWChemEx User Experience (NUX): Tools, functions, etc. to facilitate user workflows
+<!--
+  ~ 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.
+  ~ 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.
+-->
+
+# NUX (NWChemEx User Experience)
+Modules, tools, functions, etc. to facilitate a smoother user experience.

cmake/get_nwx_cmake.cmake

@@ -0,0 +1,31 @@
+# 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.
+# 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()
+
+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/Makefile

@@ -0,0 +1,20 @@
+# Minimal makefile for Sphinx documentation
+#
+
+# You can set these variables from the command line, and also
+# from the environment for the first two.
+SPHINXOPTS    ?=
+SPHINXBUILD   ?= sphinx-build
+SOURCEDIR     = source
+BUILDDIR      = build
+
+# Put it first so that "make" without argument is like "make help".
+help:
+	@$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
+
+.PHONY: help Makefile
+
+# Catch-all target: route all unknown targets to Sphinx using the new
+# "make mode" option.  $(O) is meant as a shortcut for $(SPHINXOPTS).
+%: Makefile
+	@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)

docs/README.md

@@ -0,0 +1,18 @@
+<!--
+  ~ 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.
+  ~ 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.
+-->
+
+General instructions for building documentation found throughout the NWChemEx project are available at:
+https://github.com/NWChemEx/NWChemEx/blob/master/docs/README.md

docs/make.bat

@@ -0,0 +1,49 @@
+rem Copyright 2024 NWChemEx-Project
+rem
+rem Licensed under the Apache License, Version 2.0 (the "License");
+rem you may not use this file except in compliance with the License.
+rem You may obtain a copy of the License at
+rem
+rem http://www.apache.org/licenses/LICENSE-2.0
+rem
+rem Unless required by applicable law or agreed to in writing, software
+rem distributed under the License is distributed on an "AS IS" BASIS,
+rem WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+rem See the License for the specific language governing permissions and
+rem limitations under the License.
+
+@ECHO OFF
+
+pushd %~dp0
+
+REM Command file for Sphinx documentation
+
+if "%SPHINXBUILD%" == "" (
+	set SPHINXBUILD=sphinx-build
+)
+set SOURCEDIR=source
+set BUILDDIR=build
+
+if "%1" == "" goto help
+
+%SPHINXBUILD% >NUL 2>NUL
+if errorlevel 9009 (
+	echo.
+	echo.The 'sphinx-build' command was not found. Make sure you have Sphinx
+	echo.installed, then set the SPHINXBUILD environment variable to point
+	echo.to the full path of the 'sphinx-build' executable. Alternatively you
+	echo.may add the Sphinx directory to PATH.
+	echo.
+	echo.If you don't have Sphinx installed, grab it from
+	echo.https://www.sphinx-doc.org/
+	exit /b 1
+)
+
+%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O%
+goto end
+
+:help
+%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O%
+
+:end
+popd

docs/requirements.txt

@@ -0,0 +1,4 @@
+GitPython
+sphinx
+sphinx_rtd_theme
+sphinx_tabs