initial attempt to enable ccsd(t) as a library

ExaChem · Oct 6, 2024 · 2e10234 · 2e10234
1 parent d35bd49
commit 2e10234
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Showing 36 changed files with 9,239 additions and 63 deletions.
diff --git a/.github/workflows/c-cpp.yaml b/.github/workflows/c-cpp.yaml
@@ -226,7 +226,7 @@ jobs:
 
         # Chem build
         cd $GITHUB_WORKSPACE
-        cmake -H. -Bbuild -DGPU_ARCH=70 -DMODULES="CC" -DCMAKE_INSTALL_PREFIX=${{ env.INSTALL_PATH }}
+        cmake -H. -Bbuild -DGPU_ARCH=70 -DMODULES="CC" -DTAMM_ENABLE_CUDA=${{ env.USE_CUDA }} -DCMAKE_INSTALL_PREFIX=${{ env.INSTALL_PATH }}
         cd build
         make -j${{ env.EC_NPROC }}
         # make install
@@ -256,7 +256,7 @@ jobs:
 
         # Chem build
         cd $GITHUB_WORKSPACE
-        UPCXX_CODEMODE=O3 CXX=upcxx cmake -H. -Bbuild -DGPU_ARCH=70 -DMODULES=CC -DCMAKE_INSTALL_PREFIX=${{ env.INSTALL_PATH }} -DUSE_UPCXX=ON -DMPIRUN_EXECUTABLE=${{ env.CI_MPIEXEC }}
+        UPCXX_CODEMODE=O3 CXX=upcxx cmake -H. -Bbuild -DGPU_ARCH=70 -DMODULES=CC -DCMAKE_INSTALL_PREFIX=${{ env.INSTALL_PATH }} -DTAMM_ENABLE_CUDA=${{ env.USE_CUDA }} -DUSE_UPCXX=ON -DMPIRUN_EXECUTABLE=${{ env.CI_MPIEXEC }}
         cd build
         UPCXX_NETWORK=smp UPCXX_CODEMODE=O3 make -j${{ env.EC_NPROC }}
 

diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -55,6 +55,14 @@ if(NOT CMAKE_BUILD_TYPE)
   set (CMAKE_BUILD_TYPE Release)
 endif()
 
+if(TAMM_ENABLE_CUDA)
+  set(EXACHEM_ENABLE_CUDA ON)
+elseif(TAMM_ENABLE_HIP)
+  set(EXACHEM_ENABLE_HIP ON)
+elseif(TAMM_ENABLE_DPCPP)
+  set(EXACHEM_ENABLE_DPCPP ON)
+endif()
+
 set(CMSB_BASISSET_DIR ${CMAKE_CURRENT_SOURCE_DIR}/exachem/basis)
 build_cmsb_module(${CMAKE_CURRENT_LIST_DIR})
 
diff --git a/exachem/CMakeLists.txt b/exachem/CMakeLists.txt
@@ -12,14 +12,14 @@ include(${CMAKE_CURRENT_SOURCE_DIR}/common/common.cmake)
 include(${CMAKE_CURRENT_SOURCE_DIR}/mp2/mp2.cmake)
 include(${CMAKE_CURRENT_SOURCE_DIR}/cholesky/cholesky.cmake)
 
-include(${CMAKE_CURRENT_SOURCE_DIR}/cc/cc2/cc2.cmake)
-include(${CMAKE_CURRENT_SOURCE_DIR}/cc/ccsd/ccsd.cmake)
+include(${CMAKE_CURRENT_SOURCE_DIR}/cc/cc.cmake)
 
 #Add the current directory's sources to the list
-set(EXACHEM_SRCS ${SCF_SRCS} ${COMMON_SRCS} ${MP2_SRCS} ${CD_SRCS} ${CC2_SRCS} ${CCSD_SRCS})
+set(EXACHEM_SRCS ${SCF_SRCS} ${COMMON_SRCS} ${MP2_SRCS} ${CD_SRCS} ${CC2_SRCS} ${CCSD_SRCS} ${CCSD_T_SRCS})
 
 #Add the current directory's header files to the list
-set(EXACHEM_INCLUDES ${SCF_INCLUDES} ${COMMON_INCLUDES} ${CD_INCLUDES} ${MP2_INCLUDES} ${CC2_INCLUDES} ${CCSD_INCLUDES})
+set(EXACHEM_INCLUDES ${SCF_INCLUDES} ${COMMON_INCLUDES} ${CD_INCLUDES} ${MP2_INCLUDES} 
+    ${CC_INCLUDES} ${CC2_INCLUDES} ${CCSD_INCLUDES} ${CCSD_T_INCLUDES})
 
 cmsb_add_library(exachem EXACHEM_SRCS EXACHEM_INCLUDES EXACHEM_CFLAGS EXACHEM_LFLAGS)
 target_include_directories(exachem PUBLIC ${CMAKE_CURRENT_SOURCE_DIR})