ZimmermanGroup · joshkamm · Jul 16, 2025 · Nov 1, 2024 · Nov 1, 2024 · Nov 1, 2024
diff --git a/.gitignore b/.gitignore
@@ -11,11 +11,11 @@ CTestTestfile.cmake
 _deps
 build*
 !build.sh
-examples/geom_*/A
-examples/geom_*/Ciap
-examples/geom_*/g
-examples/geom_*/pVp
-examples/geom_*/SENT
+examples/*/A
+examples/*/Ciap
+examples/*/g
+examples/*/pVp
+examples/*/SENT
 /examples/__pycache__
 # pixi environments
 .pixi

diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -1,4 +1,10 @@
 cmake_minimum_required(VERSION 3.15)
+
+# Set the C and C++ compilers to NVIDIA HPC SDK compilers
+# Ensure that the nvc and nvc++ compilers are available in the PATH
+set(CMAKE_C_COMPILER nvc)
+set(CMAKE_CXX_COMPILER nvc++)
+
 project(SlaterGPU VERSION 0.1 
                   DESCRIPTION "Integrals over Slater type orbitals with GPU Acceleration"
                   LANGUAGES C CXX)
@@ -40,9 +46,44 @@ set(CMAKE_CXX_STANDARD_REQUIRED True)
 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
 
+# Install directories
+include(GNUInstallDirs)
+# Force lib directory instead of lib64 to match conda expectations
+set(CMAKE_INSTALL_LIBDIR lib)
+
 add_subdirectory(src)
 add_subdirectory(examples)
 
+# Install header files
+install(DIRECTORY include/ 
+        DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}
+        FILES_MATCHING PATTERN "*.h")
+
 add_definitions("-w")
 message(STATUS "${CMAKE_CXX_FLAGS}")
 message(STATUS "DO_GTO: ${DO_GTO}")
+
+# Generate package configuration files
+include(CMakePackageConfigHelpers)
+
+# Configure the config file
+configure_package_config_file(
+    "${CMAKE_CURRENT_SOURCE_DIR}/SlaterGPUConfig.cmake.in"
+    "${CMAKE_CURRENT_BINARY_DIR}/SlaterGPUConfig.cmake"
+    INSTALL_DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/SlaterGPU
+    PATH_VARS CMAKE_INSTALL_INCLUDEDIR
+)
+
+# Configure the version file
+write_basic_package_version_file(
+    "${CMAKE_CURRENT_BINARY_DIR}/SlaterGPUConfigVersion.cmake"
+    VERSION ${PROJECT_VERSION}
+    COMPATIBILITY SameMajorVersion
+)
+
+# Install the config files
+install(FILES
+    "${CMAKE_CURRENT_BINARY_DIR}/SlaterGPUConfig.cmake"
+    "${CMAKE_CURRENT_BINARY_DIR}/SlaterGPUConfigVersion.cmake"
+    DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/SlaterGPU
+)
diff --git a/README.md b/README.md
@@ -39,7 +39,7 @@ The executable will be generated at `build/examples/sgpu.exe`
 ### Testing:
 Go into one of the example directories inside the build directory.
 ```
-cd build/examples/geom_1
+cd build/examples/lih_VK1
 ```
 
 Then execute SlaterGPU within this directory to run the test.

diff --git a/SlaterGPUConfig.cmake.in b/SlaterGPUConfig.cmake.in
@@ -0,0 +1,31 @@
+@PACKAGE_INIT@
+
+include(CMakeFindDependencyMacro)
+
+# Find required dependencies
+find_dependency(OpenMP REQUIRED)
+find_dependency(MPI REQUIRED)
+find_dependency(BLAS REQUIRED)
+find_dependency(LAPACK REQUIRED)
+
+# Find CUDA if available
+find_package(CUDA QUIET)
+if(CUDA_FOUND)
+    enable_language(CUDA)
+endif()
+
+# Include the targets file
+include("${CMAKE_CURRENT_LIST_DIR}/SlaterGPUTargets.cmake")
+
+# Set variables for backwards compatibility
+set(SlaterGPU_LIBRARIES SlaterGPU::SlaterGPU SlaterGPU::io)
+if(@DO_GTO@)
+    list(APPEND SlaterGPU_LIBRARIES SlaterGPU::cintw)
+    find_dependency(PkgConfig REQUIRED)
+    pkg_check_modules(LIBCINT REQUIRED libcint>=5.3.0)
+endif()
+
+set(SlaterGPU_INCLUDE_DIRS "${PACKAGE_PREFIX_DIR}/@CMAKE_INSTALL_INCLUDEDIR@")
+set(SlaterGPU_FOUND TRUE)
+
+check_required_components(SlaterGPU)
diff --git a/SlaterGPUConfigVersion.cmake.in b/SlaterGPUConfigVersion.cmake.in
@@ -0,0 +1,11 @@
+set(PACKAGE_VERSION "@PROJECT_VERSION@")
+
+# Check whether the requested PACKAGE_FIND_VERSION is compatible
+if("${PACKAGE_VERSION}" VERSION_LESS "${PACKAGE_FIND_VERSION}")
+    set(PACKAGE_VERSION_COMPATIBLE FALSE)
+else()
+    set(PACKAGE_VERSION_COMPATIBLE TRUE)
+    if("${PACKAGE_VERSION}" VERSION_EQUAL "${PACKAGE_FIND_VERSION}")
+        set(PACKAGE_VERSION_EXACT TRUE)
+    endif()
+endif()
diff --git a/build.sh b/build.sh
@@ -4,10 +4,7 @@ cmake --version
 
 cmake -DCMAKE_INSTALL_PREFIX=$PREFIX -B $SRC_DIR/../build -S $RECIPE_DIR
 cmake --build $SRC_DIR/../build -j 16
-
-cp -r ../build/lib/* $PREFIX/lib
-mkdir -p $PREFIX/bin
-cp ../build/examples/sgpu.exe $PREFIX/bin
+cmake --install $SRC_DIR/../build
 
 # touch WORKING
 # while [ -f "WORKING" ]; do

diff --git a/env.set.local0 b/env.set.local0
diff --git a/examples/CMakeLists.txt b/examples/CMakeLists.txt
@@ -16,13 +16,31 @@ if(USE_ACC)
         )
 endif()
 
+#LAPACK cmake not right.
+#need to use this as a variable below
+find_package(LAPACK)
+
+find_package(BLAS)
+enable_language(CUDA)
+find_package(CUDA REQUIRED)
+find_library(CUDART_LIBRARY cudart ${CMAKE_CUDA_IMPLICIT_LINK_DIRECTORIES})
+
+#enable_language(FORTRAN)
+#find_library(FORTRANLIBS fortranlibs ${CMAKE_CUDA_IMPLICIT_LINK_DIRECTORIES})
+
 set_property(TARGET sgpu.exe PROPERTY CXX_STANDARD 14)
 target_compile_options(sgpu.exe PRIVATE ${TEST_COMP_FLAGS} -O2)
-target_link_libraries(sgpu.exe PRIVATE SlaterGPU io)
-file(COPY geom_1 DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
-file(COPY geom_2 DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
-file(COPY geom_3 DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
-file(COPY geom_4 DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
-file(COPY geom_5 DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
-file(COPY geom_ps DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+#target_link_libraries(sgpu.exe PRIVATE SlaterGPU io "${CUDART_LIBRARY}" "${CUDA_LIBRARIES}" )
+target_link_libraries(sgpu.exe PRIVATE SlaterGPU io "${FORTRANLIBS}" "${CUDART_LIBRARY}" "${CUDA_LIBRARIES}" "${CUDA_TOOLKIT_ROOT_DIR}/../../math_libs/lib64/libcublas.so" "${CUDA_TOOLKIT_ROOT_DIR}/../../math_libs/lib64/libcusolver.so" "-L/home/paulzim/integrate/gpu/lib/lapack-3.9.0/lib/ -llapack -lblas" "-L/export/apps/RockyOS8/nvidia_hpc/2024_249/Linux_x86_64/24.9/ -fortranlibs" )
+file(COPY lih_VK1 DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+file(COPY lih_ri5 DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+file(COPY h2_ri5 DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+file(COPY ch2_ri5 DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+file(COPY beh2_ri5 DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+file(COPY noplus_ri5 DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+file(COPY ch4_ri5 DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 file(COPY run.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+
+# Add installation for the executable
+install(TARGETS sgpu.exe
+        RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR})
diff --git a/examples/beh2_ri5/A_ref b/examples/beh2_ri5/A_ref
diff --git a/examples/beh2_ri5/BLIMIT b/examples/beh2_ri5/BLIMIT
@@ -0,0 +1 @@
+1.3
diff --git a/examples/beh2_ri5/Be.basis b/examples/beh2_ri5/Be.basis
@@ -0,0 +1,14 @@
+BASIS
+1S   5.46
+1S   3.18
+2S   2.22
+2S   1.22
+2S   0.78
+2P   0.80
+2P   1.50
+3D   1.90
+END
+
+FIT
+1S 8.0
+END
diff --git a/examples/beh2_ri5/Ciap_ref b/examples/beh2_ri5/Ciap_ref
diff --git a/examples/beh2_ri5/GEOM b/examples/beh2_ri5/GEOM
@@ -0,0 +1,3 @@
+H 0. 0. -2.3
+Be 0. 0. 0.
+H 0. 0. 2.3
diff --git a/examples/beh2_ri5/GRID b/examples/beh2_ri5/GRID
@@ -0,0 +1,2 @@
+100
+23
diff --git a/examples/beh2_ri5/GRIDPS b/examples/beh2_ri5/GRIDPS
@@ -0,0 +1,3 @@
+80
+60
+20
diff --git a/examples/beh2_ri5/H.basis b/examples/beh2_ri5/H.basis
@@ -0,0 +1,10 @@
+BASIS
+1S 0.69
+1S 0.92
+1S 1.58
+2P 1.25
+END
+
+FIT
+1S   2.0
+END
diff --git a/examples/beh2_ri5/NSPLIT b/examples/beh2_ri5/NSPLIT
@@ -0,0 +1 @@
+3
diff --git a/examples/beh2_ri5/QUAD b/examples/beh2_ri5/QUAD
@@ -0,0 +1 @@
+4
diff --git a/examples/beh2_ri5/RI b/examples/beh2_ri5/RI
@@ -0,0 +1 @@
+5
-Original file line number
+Diff line change
@@ -0,0 +1,14 @@
+    BASIS
+S   5.46
+S   3.18
+S   2.22
+S   1.22
+S   0.78
+P   0.80
+P   1.50
+D   1.90
+    END
+    FIT
+S 8.0
+    END