bump deps

.github/workflows/libint.yml

@@ -0,0 +1,74 @@
+name: Polyquant configured libint build
+on:
+  push:
+    branches:
+      - libint
+  schedule:
+    - cron: '0 1 1 * *'
+
+jobs:
+  libint-build:
+    name: ${{ matrix.config.name }}
+    runs-on: ${{ matrix.config.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        config:
+          - {
+            name: "Ubuntu_Latest_GCC",
+            os: ubuntu-latest,
+            artifact: "polyquant-libint.deb",
+            build_type: "Release",
+            cc: "gcc",
+            cxx: "g++",
+            generators: "Ninja"
+          }
+    steps:
+      - name: checkout project
+        uses: actions/checkout@v4
+        with:
+          ref: 'libint'
+      - name: Print env
+        run: |
+          echo github.event.action: ${{ github.event.action }}
+          echo github.event_name: ${{ github.event_name }}
+      - name: Install dependencies on ubuntu
+        if: startsWith(matrix.config.name, 'Ubuntu_Latest_GCC')
+        run: |
+          sudo apt-get update
+          sudo apt-get install -y ninja-build cmake
+          ninja --version
+          cmake --version
+          gcc --version
+          sudo apt-get install -y libeigen3-dev libboost-all-dev
+          mkdir builddir
+          mkdir installdir
+      - name: Configure
+        shell: bash
+        working-directory: builddir
+        run: |
+          cmake \
+            -DCMAKE_BUILD_TYPE=${{ matrix.config.build_type }} \
+            -DLIBINT2_ENABLE_FORTRAN=OFF \
+            -DLIBINT2_REALTYPE=double \
+            -DBUILD_TESTING=OFF \
+            -DLIBINT2_BUILD_SHARED_AND_STATIC_LIBS=ON \
+            -G "${{ matrix.config.generators }}" \
+            $GITHUB_WORKSPACE
+      - name: Build
+        shell: bash
+        working-directory: builddir
+        run: cmake --build . --config ${{ matrix.config.build_type }}
+      - name: Build deb
+        shell: bash
+        working-directory: builddir
+        run: cmake --build . --target package
+      - name: Rename deb
+        shell: bash
+        run: |
+          mv builddir/Libint2-2.7.2-Linux.deb ${{ matrix.config.artifact }}
+      - name: Upload
+        uses: actions/upload-artifact@v4
+        with:
+          path: ./${{ matrix.config.artifact }}
+          name: ${{ matrix.config.artifact }}

CMakeLists.txt

@@ -39,8 +39,24 @@ message("CMAKE_BUILD_TYPE = ${CMAKE_BUILD_TYPE}")
 # set up where to find Find*.cmake files and where to put the things we build
 # add_compile_options(-Wall -Wextra -pedantic -Werror -O3)
 set(CMAKE_MODULE_PATH "${CMAKE_SOURCE_DIR}/CMake" ${CMAKE_MODULE_PATH})
-set(CMAKE_MODULE_PATH "${CMAKE_SOURCE_DIR}/CMake/cmake-modules" ${CMAKE_MODULE_PATH})
-set(CMAKE_MODULE_PATH "${CMAKE_SOURCE_DIR}/CMake/bilke_cmake_modules" ${CMAKE_MODULE_PATH})
+
+################################################################################
+# linear algebra cmake modules
+FetchContent_Declare( linalg_cmake_modules
+  GIT_REPOSITORY https://github.com/wavefunction91/linalg-cmake-modules.git
+  GIT_TAG main
+)
+FetchContent_MakeAvailable( linalg_cmake_modules )
+set(CMAKE_MODULE_PATH "${linalg_cmake_modules_SOURCE_DIR}" ${CMAKE_MODULE_PATH})
+################################################################################
+# bilke cmake modules
+FetchContent_Declare( bilke_cmake_modules
+  GIT_REPOSITORY https://github.com/bilke/cmake-modules.git
+  GIT_TAG main
+)
+FetchContent_MakeAvailable( bilke_cmake_modules )
+set(CMAKE_MODULE_PATH "${bilke_cmake_modules_SOURCE_DIR}" ${CMAKE_MODULE_PATH})
+################################################################################
 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${POLYQUANT_BINARY_DIR}/lib CACHE PATH "Single output directory for building all libraries.")
 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${POLYQUANT_BINARY_DIR}/bin CACHE PATH "Single output directory for building all executables.")
 ################################################################################
@@ -134,26 +150,27 @@ find_package(OpenMP REQUIRED)
 FetchContent_Declare(
   nlohmann_json
   GIT_REPOSITORY https://github.com/nlohmann/json
-  GIT_TAG v3.11.3)
+  GIT_TAG v3.12.0)
 FetchContent_GetProperties(nlohmann_json)
 set(JSON_BuildTests OFF)
-if(NOT nlohmann_json_POPULATED)
-  FetchContent_Populate(nlohmann_json)
-  add_subdirectory(${nlohmann_json_SOURCE_DIR} ${nlohmann_json_BINARY_DIR} EXCLUDE_FROM_ALL)
-endif(NOT nlohmann_json_POPULATED)
+FetchContent_MakeAvailable(nlohmann_json)
+# if(NOT nlohmann_json_POPULATED)
+#   FetchContent_Populate(nlohmann_json)
+#   add_subdirectory(${nlohmann_json_SOURCE_DIR} ${nlohmann_json_BINARY_DIR} EXCLUDE_FROM_ALL)
+# endif(NOT nlohmann_json_POPULATED)
 ########################################
 # curl requests to get basis sets
 FetchContent_Declare(
   CPR
   GIT_REPOSITORY https://github.com/whoshuu/cpr.git
-  GIT_TAG 1.10.5)
+  GIT_TAG 1.11.2)
 set(BUILD_CPR_TESTS OFF)
 set(BUILD_CPR_TESTS_SSL OFF)
 set(BUILD_TESTING OFF)
 FetchContent_MakeAvailable(CPR)
 ########################################
 # Eigen for matrix math
-find_package(Eigen3 3.3 NO_MODULE)
+find_package(Eigen3 3.4 NO_MODULE)
 if (NOT TARGET Eigen3::Eigen)
     FetchContent_Declare(
       Eigen
@@ -238,8 +255,8 @@ set(HIGHFIVE_BUILD_DOCS OFF CACHE INTERNAL "")  # Forces the value
 set(HIGHFIVE_EXAMPLES OFF CACHE INTERNAL "")  # Forces the value
 FetchContent_Declare(
   HighFive
-  GIT_REPOSITORY https://github.com/BlueBrain/HighFive.git
-  GIT_TAG v2.9.0)
+  GIT_REPOSITORY https://github.com/highfive-devs/highfive.git
+  GIT_TAG v3.0.0-beta2)
 FetchContent_MakeAvailable(HighFive)
 ########################################
 # Text Formatting
@@ -254,7 +271,7 @@ FetchContent_MakeAvailable(fmt)
 FetchContent_Declare(
     Catch2
     GIT_REPOSITORY https://github.com/catchorg/Catch2.git
-    GIT_TAG v3.6.0)
+    GIT_TAG v3.8.1)
 FetchContent_MakeAvailable(Catch2)
 set(CMAKE_MODULE_PATH "${catch2_SOURCE_DIR}/contrib" ${CMAKE_MODULE_PATH})
 include(Catch)

src/io/hdf5_utilities.cpp

@@ -190,7 +190,8 @@ void POLYQUANT_HDF5::dump_MOs(std::string quantum_part_name, int num_ao, int num
     // }
     path = super_twist_group + "/eigenset_" + std::to_string(spin_idx);
     // H5Easy::dump(*hdf5_file, path, flattened_mo_coeff, H5Easy::DumpMode::Overwrite);
-    H5Easy::dump(*hdf5_file, path, mo_coeff[spin_idx].transpose(), H5Easy::DumpMode::Overwrite);
+    Eigen::Matrix<double, Eigen::Dynamic, Eigen::Dynamic> mo_transpose = mo_coeff[spin_idx].transpose();
+    H5Easy::dump(*hdf5_file, path, mo_transpose, H5Easy::DumpMode::Overwrite);
 
     path = super_twist_group + "/eigensymmlab_" + std::to_string(spin_idx);
     H5Easy::dump(*hdf5_file, path, mo_symm_labels[spin_idx], H5Easy::DumpMode::Overwrite);