Test Image Update

.github/workflows/deploy_nwx_docs.yaml

@@ -76,10 +76,13 @@ jobs:
       # Generate the module docs source files
       - name: Generate Module Docs
         if: inputs.generate_module_docs == true
-        run: python3 /scripts/generate_module_dox.py ${{ inputs.doc_target }}
+        run: |
+          . /pyenv/bin/activate
+          python3 /scripts/generate_module_dox.py ${{ inputs.doc_target }}
       # Build the Sphinx docs and then deploy
       - name: Sphinx Docs
         run: |
+          . /pyenv/bin/activate
           cd docs
           if [ -f requirements.txt ]; then
             pip install -r requirements.txt

.github/workflows/test_nwx_docs.yaml

@@ -29,8 +29,6 @@ on:
         required: false
         default: true
 
-
-
 jobs:
   test_build_docs:
     runs-on: ubuntu-latest
@@ -67,6 +65,7 @@ jobs:
         shell: bash
       - name: Sphinx Docs
         run:  |
+          . /pyenv/bin/activate
           cd docs
           if [ -f requirements.txt ]; then
             pip install -r requirements.txt

.github/workflows/test_nwx_library.yaml

@@ -87,6 +87,7 @@ jobs:
           echo 'include(/toolchains/error_flag.cmake)' >> $toolchain
       - name: Install Python Requirements
         run: |
+          . /pyenv/bin/activate
           if [ -f requirements.txt ]; then
             pip install -r requirements.txt
           fi

nwx_build_environment/add_catch2.dockerfile

@@ -15,7 +15,7 @@
 FROM nwx_buildenv:latest
 
 ARG VERSION=3.6.0
-ARG COMPILER=gcc-11
+ARG COMPILER=gcc-13
 
 # Install catch2 ##
 RUN cd /tmp \

nwx_build_environment/add_cereal.dockerfile

@@ -15,7 +15,7 @@
 FROM nwx_buildenv:latest
 
 ARG VERSION=1.3.0
-ARG COMPILER=gcc-11
+ARG COMPILER=gcc-13
 
 # Install cereal
 RUN cd /tmp \

nwx_build_environment/add_gauxc.dockerfile

@@ -15,7 +15,7 @@
 FROM nwx_buildenv:latest
 
 ARG VERSION=71008cffd5d13d5ee813fb13d14d8bf7b06b8f6e
-ARG COMPILER=gcc-11
+ARG COMPILER=gcc-13
 
 # Install libfort ##
 RUN cd /tmp \
@@ -24,6 +24,7 @@ RUN cd /tmp \
     && git checkout ${VERSION} \
     && cmake -Bbuild -H. -GNinja \
     -DGAUXC_ENABLE_HDF5=OFF \
+    -DGAUXC_ENABLE_OPENMP=OFF \
     -DBUILD_TESTING=OFF \
     -DCMAKE_POSITION_INDEPENDENT_CODE=ON \
     -DCMAKE_INSTALL_PREFIX=/nwx_dependencies/${COMPILER} \

nwx_build_environment/add_libfort.dockerfile

@@ -15,7 +15,7 @@
 FROM nwx_buildenv:latest
 
 ARG VERSION=0.4.2
-ARG COMPILER=gcc-11
+ARG COMPILER=gcc-13
 
 # Install libfort ##
 RUN cd /tmp \

nwx_build_environment/add_libint.dockerfile

@@ -15,7 +15,7 @@
 FROM nwx_buildenv:latest
 
 ARG VERSION=2.9.0
-ARG COMPILER=gcc-11
+ARG COMPILER=gcc-13
 
 # Install libfort ##
 RUN cd /tmp \

nwx_build_environment/add_spdlog.dockerfile

@@ -15,7 +15,7 @@
 FROM nwx_buildenv:latest
 
 ARG VERSION=ad0e89cbfb4d0c1ce4d097e134eb7be67baebb36
-ARG COMPILER=gcc-11
+ARG COMPILER=gcc-13
 
 # Install spdlog
 RUN cd /tmp \

nwx_build_environment/buildenv.sh

@@ -18,7 +18,7 @@ docker build -t nwx_buildenv -f nwx_buildenv.dockerfile .
 deps=("cereal" "gauxc" "libfort" "spdlog" "libint")
 for dep in "${deps[@]}"
 do
-    docker build -t nwx_buildenv -f add_${dep}.dockerfile --build-arg COMPILER=gcc-11 .
+    docker build -t nwx_buildenv -f add_${dep}.dockerfile --build-arg COMPILER=gcc-13 .
     docker build -t nwx_buildenv -f add_${dep}.dockerfile --build-arg COMPILER=clang-14 .
     docker image prune -f
 done

nwx_build_environment/nwx_buildenv.dockerfile

@@ -12,15 +12,16 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-FROM ubuntu:jammy
+FROM ubuntu:noble
 
 RUN apt-get update \
     && DEBIAN_FRONTEND=noninteractive TZ=Etc/UTC apt-get install -y \
-    gcc-11 g++-11 \
-    clang-14 libc++-14-dev libc++abi-14-dev libomp-dev \
+    gcc-13 g++-13 \
+    clang-14 libc++-14-dev libc++abi-14-dev \
+    libomp-dev \
     doxygen \
     graphviz \
-    python3-dev python3-pip python3-sphinx\
+    python3-dev python3-pip python3-sphinx python3-venv\
     cmake \
     ninja-build \
     git \
@@ -29,14 +30,17 @@ RUN apt-get update \
     libgslcblas0 libgsl-dev \
     libeigen3-dev \
     liblapacke liblapacke-dev \
-    libboost-all-dev \
-    libopenblas-base libopenblas-dev \
+    libboost-dev \
+    libopenblas-dev \
     libscalapack-openmpi-dev \
     wget \
     libxml2-dev \
     libxslt-dev \
     nwchem \
+    && python3 -m venv /pyenv \
+    && . /pyenv/bin/activate \
     && pip install gcovr numpy qcelemental qcengine networkx ase \
+    && deactivate \
     && apt-get clean && rm -rf /var/lib/apt/lists/*
 
 COPY toolchains /toolchains

nwx_build_environment/toolchains/gcc-11.cmake → nwx_build_environment/toolchains/gcc-13.cmake

@@ -12,5 +12,5 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-set(CMAKE_C_COMPILER gcc-11)
-set(CMAKE_CXX_COMPILER g++-11)
+set(CMAKE_C_COMPILER gcc-13)
+set(CMAKE_CXX_COMPILER g++-13)

nwx_build_environment/toolchains/nwx_base.cmake

@@ -19,7 +19,6 @@ set(CATCH_ENABLE_COVERAGE ON)
 set(CMAKE_BUILD_TYPE Debug)
 
 list(APPEND CMAKE_PREFIX_PATH "/nwx_dependencies/${CMAKE_C_COMPILER}")
-# list(APPEND CMAKE_PREFIX_PATH "/usr/share/cmake/libint2/")
 
 set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage -std=c++17 -Wall")
 set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -DOMPI_SKIP_MPICXX")
@@ -32,7 +31,6 @@ set(BLAS_LIBRARIES   "-L${LIBDIR} -lopenblas")
 set(LAPACK_LIBRARIES "-L${LIBDIR} -llapack ${BLAS_LIBRARIES}")
 set(ScaLAPACK_LIBRARIES  "-L${LIBDIR} -lscalapack-openmpi ${LAPACK_LIBRARIES}")
 
-set(BUILD_CPPYY_PYBINDINGS OFF)
 set(BUILD_PYBIND11_PYBINDINGS ON)
-set(Python_EXECUTABLE /usr/bin/python3)
-set(NWX_MODULE_DIRECTORY /NWX_PyModules)
+set(Python_EXECUTABLE /pyenv/python3)
+set(Python3_EXECUTABLE /pyenv/python3)

nwx_build_environment/toolchains/nwx_gcc-11.cmake → nwx_build_environment/toolchains/nwx_gcc-13.cmake

@@ -12,5 +12,5 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-include(/toolchains/gcc-11.cmake)
+include(/toolchains/gcc-13.cmake)
 include(/toolchains/nwx_base.cmake)