New docker-image-based CI

.github/Dockerfile/base-catch2.Dockerfile

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+# 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.
+
+ARG PARENT_IMAGE_NAME
+
+FROM ${PARENT_IMAGE_NAME}:latest
+
+ARG CATCH2_VERSION
+
+# Install catch2 ##
+RUN cd /tmp \
+    && git clone -b v${CATCH2_VERSION} https://github.com/catchorg/Catch2.git \
+    && cd Catch2 \
+    && cmake -Bbuild -H. -DBUILD_TESTING=OFF -DCMAKE_INSTALL_PREFIX=/install \
+    && cmake --build build \
+    && cmake --build build --target install \
+    && rm -rf /tmp/Catch2

.github/Dockerfile/base-libboost.Dockerfile

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+ARG PARENT_IMAGE_NAME
+
+FROM ${PARENT_IMAGE_NAME}:latest
+
+ARG LIBBOOST_VERSION
+
+# Install libboost ##
+RUN apt-get update \
+    && DEBIAN_FRONTEND=noninteractive apt-get install -y libboost-all-dev \
+    && apt-get clean \
+    && rm -rf /var/lib/apt/lists/*

.github/Dockerfile/base-libfort.Dockerfile

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+ARG PARENT_IMAGE_NAME
+
+FROM ${PARENT_IMAGE_NAME}:latest
+
+ARG LIBFORT_VERSION
+
+# Install curl to download libfort
+RUN apt-get update \
+    && DEBIAN_FRONTEND=noninteractive apt-get install -y curl \
+    && apt-get clean \
+    && rm -rf /var/lib/apt/lists/*
+
+# Install libfort#
+ENV INSTALL_PATH=../install
+
+RUN curl -L -o libfort-${LIBFORT_VERSION}.tar.gz https://codeload.github.com/seleznevae/libfort/tar.gz/refs/tags/v${LIBFORT_VERSION} \
+    && tar -zxf libfort-${LIBFORT_VERSION}.tar.gz \
+    && cd libfort-${LIBFORT_VERSION} \
+    && cmake -GNinja -H. -Bbuild -DCMAKE_INSTALL_PREFIX=${INSTALL_PATH} \
+    && cmake --build build \
+    && cmake --build build --target install \
+    && cd .. \
+    && rm -rf libfort-${LIBFORT_VERSION} libfort-${LIBFORT_VERSION}.tar.gz
+
+ENV PATH="`pwd`/install:${PATH}"

.github/actions/container-build_test_release/Dockerfile

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+# 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.
+
+FROM alpine:latest
+
+COPY docker-action /docker-action
+COPY entrypoint.sh /entrypoint.sh
+
+RUN apk add --update --no-cache docker
+RUN ["chmod", "+x", "/entrypoint.sh"]
+
+# Code file to execute when the docker container starts up (`entrypoint.sh`)
+ENTRYPOINT ["/entrypoint.sh"]

.github/actions/container-build_test_release/action.yaml

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+# 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.
+
+name: container action to build ParallelZone
+
+description: container action from the base image to build ParallelZone
+
+inputs:
+  base_tag:
+    description: 'tag of the base image'
+    type: string
+    required: false
+    default: 'stable'
+  dep_repo_tag:
+    description: 'tag of the dependent repo images'
+    type: string
+    required: false
+    default: ''
+  token:
+    type: string
+    required: true
+  user:
+    type: string
+    required: true
+  cmake_version:
+    type: string
+    required: false
+    default: ''
+  gcc_version:
+    type: string
+    required: false
+    default: ''
+  clang_version:
+    type: string
+    required: false
+    default: ''
+  ninja_build:
+    type: boolean
+    required: true
+  use_clang:
+    type: boolean
+    required: true
+  CMAIZE_GITHUB_TOKEN:
+    type: string
+    required: true
+  INSTALL:
+    type: boolean
+    required: true
+  test:
+    type: boolean
+    required: true
+  integration_test:
+    type: boolean
+    required: true
+  branch_name:
+    type: string
+    required: true
+runs:
+  using: 'docker'
+  image: 'Dockerfile'
+  args:
+    - ${{ inputs.token }} # 1
+    - ${{ inputs.user }}  # 2
+    - ${{ inputs.base_tag }}  # 3
+    - ${{ inputs.cmake_version }} # 4
+    - ${{ inputs.gcc_version }} # 5
+    - ${{ inputs.clang_version }} # 6
+    - ${{ inputs.ninja_build }} # 7
+    - ${{ inputs.use_clang }} # 8
+    - ${{ inputs.CMAIZE_GITHUB_TOKEN }} # 9
+    - ${{ inputs.INSTALL }} # 10
+    - ${{ inputs.test }} # 11
+    - ${{ inputs.integration_test }} # 12
+    - ${{ inputs.branch_name }} # 13
+    - ${{ inputs.dep_repo_tag }} # 14

.github/actions/container-build_test_release/docker-action/Dockerfile

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+# 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.
+ARG dep_repo_tag
+ARG base_tag
+
+FROM ghcr.io/nwchemex-project/release_parallelzone:$dep_repo_tag
+FROM ghcr.io/nwchemex-project/release_utilities:$dep_repo_tag
+
+FROM ghcr.io/nwchemex-project/base_pluginplay:$base_tag
+
+COPY --from=0 /install /install
+
+COPY --from=1 /install /install
+
+COPY build_test.sh /build_test.sh
+
+RUN ["chmod", "+x", "/build_test.sh"]
+
+ARG cmake_version
+ARG gcc_version
+ARG clang_version
+ARG ninja_build
+ARG use_clang
+ARG cmaize_github_token
+ARG install
+ARG unit_test
+ARG int_test
+ARG branch_name
+
+
+ENV env_cmake_version=$cmake_version
+ENV env_gcc_version=$gcc_version
+ENV env_clang_version=$clang_version
+ENV env_ninja_build=$ninja_build
+ENV env_use_clang=$use_clang
+ENV env_cmaize_github_token=$cmaize_github_token
+ENV env_install=$install
+ENV env_unit_test=$unit_test
+ENV env_int_test=$int_test
+ENV env_branch_name=$branch_name
+
+ENTRYPOINT ["/build_test.sh"]

.github/actions/container-build_test_release/docker-action/build_test.sh

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+#!/bin/sh
+# 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.
+
+
+# Wraps the process for configuring, building, and testing an NWX repo
+#
+# Usage:
+#   build_test.sh
+#
+# Other variables:
+#   cmake_version: the version of cmake being used in the format x.y.z
+#
+
+set -e # Exit with error if any command fails
+
+# checkout repo with the current branch (not master!)
+
+git clone -b ${env_branch_name} https://github.com/NWChemEx-Project/PluginPlay.git
+cd PluginPlay
+
+cmake_command=cmake
+ctest_command=ctest
+toolchain_file=$(pwd)/toolchain.cmake
+
+#pybind11_path=$(python3 -c 'import sysconfig; print(sysconfig.get_paths()["purelib"])')
+
+echo "set(BUILD_TESTING ON)" > "${toolchain_file}"
+{
+  echo "set(CMAKE_CXX_STANDARD 17)"
+  echo 'set(CMAKE_POSITION_INDEPENDENT_CODE TRUE)'
+  echo "set(BUILD_SHARED_LIBS ON)"
+  echo "set(CATCH_ENABLE_COVERAGE ON)"
+  echo "set(CMAKE_PREFIX_PATH /install)"
+  #echo 'set(CMAKE_PREFIX_PATH "${pybind11_path};/install")'
+  echo 'set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage -std=c++17")'
+  echo 'set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -DOMPI_SKIP_MPICXX")'
+  echo 'set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} --coverage")'
+  echo 'set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -fprofile-arcs")'
+  echo 'set(CMAIZE_GITHUB_TOKEN '${env_cmaize_github_token}')'
+  echo 'set(CMAKE_BUILD_TYPE Release)'
+  echo 'set(ENABLE_SCALAPACK ON)'
+  echo 'set(LIBDIR "/usr/lib/x86_64-linux-gnu")'
+  echo 'set(BLAS_LIBRARIES   "-L${LIBDIR} -lopenblas")'
+  echo 'set(LAPACK_LIBRARIES "-L${LIBDIR} -llapack ${BLAS_LIBRARIES}")'
+  echo 'set(ScaLAPACK_LIBRARIES  "-L${LIBDIR} -lscalapack-openmpi ${LAPACK_LIBRARIES}")'
+  echo 'set(NWX_MODULE_DIRECTORY "./NWX_PyModules")'
+} >> "${toolchain_file}"
+
+# if clang_build is true set clang and 
+# clang++ as default c and cxx compiler
+# otherwise set gcc as default
+# clang and gcc version controlled by defaults
+# or inputs
+if [ "${env_use_clang}" = true ]
+then
+    {
+      echo "set(CMAKE_C_COMPILER /usr/bin/clang-${env_clang_version})"
+      echo "set(CMAKE_CXX_COMPILER /usr/bin/clang++-${env_clang_version})"  
+      echo 'set(gpu_backend "none" CACHE STRING "" FORCE)'
+    } >> "${toolchain_file}"
+else
+  {
+    echo "set(CMAKE_C_COMPILER /usr/bin/gcc-${env_gcc_version})"
+    echo "set(CMAKE_CXX_COMPILER /usr/bin/g++-${env_gcc_version})"  
+  } >> "${toolchain_file}"
+fi
+
+#Step 2: Configure
+if [ "${env_install}" = true ]; then
+  export INSTALL_PATH=/install
+  if [ "${env_ninja_build}" = true ] ; then
+    ${cmake_command} -GNinja -H. -Bbuild -DCMAKE_TOOLCHAIN_FILE="${toolchain_file}" -DCMAKE_INSTALL_PREFIX=${INSTALL_PATH}
+  else
+    ${cmake_command} -H. -Bbuild -DCMAKE_TOOLCHAIN_FILE="${toolchain_file}" -DCMAKE_INSTALL_PREFIX=${INSTALL_PATH}
+  fi
+else
+  if [ "${env_ninja_build}" = true ] ; then
+    ${cmake_command} -GNinja -H. -Bbuild -DCMAKE_TOOLCHAIN_FILE="${toolchain_file}"
+  else
+    ${cmake_command} -H. -Bbuild -DCMAKE_TOOLCHAIN_FILE="${toolchain_file}"
+  fi
+fi
+
+#Step 3: Compile
+${cmake_command} --build build
+
+# Step 4: test
+
+# set up the envs for running mpiexec in a container
+# otherwise tests would fail
+export OMPI_ALLOW_RUN_AS_ROOT=1
+export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
+
+cd build
+# unit testing
+if [ "${env_unit_test}" = true ]; then
+   echo "Running unit tests..."
+   ${ctest_command} -VV -R test_unit*
+fi
+# integration testing
+if [ "${env_int_test}" = true ]; then
+  echo "Running integration tests..."
+  ${ctest_command} -VV -R test_integration*
+fi
+# test docs
+echo "Running doc tests..."
+${ctest_command} -VV -R *docs
+
+# python testing
+#export PYTHONPATH=$PYTHONPATH:/install
+#echo "PYTHONPATH = " $PYTHONPATH
+#echo "Running python tests..."
+#${ctest_command} -VV -R py
+cd ..
+
+#Step 5: Install
+if [ "${env_install}" = true ]; then
+  echo "Installing package..."
+  ${cmake_command} --build build --target install
+fi
+