rename gpu options

ExaChem · May 2, 2024 · 2fb7f65 · 2fb7f65
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commit 2fb7f65
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diff --git a/.github/workflows/c-cpp.yaml b/.github/workflows/c-cpp.yaml
@@ -220,7 +220,7 @@ jobs:
         # TAMM build
         git clone https://github.com/NWChemEx/TAMM $GITHUB_WORKSPACE/TAMM
         cd $GITHUB_WORKSPACE/TAMM
-        cmake -H. -Bbuild -DCMAKE_INSTALL_PREFIX=${{ env.INSTALL_PATH }} -DLINALG_VENDOR=${{ env.LA_VENDOR }} -DGPU_ARCH=70 -DMODULES="CC" -DUSE_CUDA=${{ env.USE_CUDA }} -DUSE_SCALAPACK=${{ env.USE_SCALAPACK }}
+        cmake -H. -Bbuild -DCMAKE_INSTALL_PREFIX=${{ env.INSTALL_PATH }} -DLINALG_VENDOR=${{ env.LA_VENDOR }} -DGPU_ARCH=70 -DMODULES="CC" -DTAMM_ENABLE_CUDA=${{ env.USE_CUDA }} -DUSE_SCALAPACK=${{ env.USE_SCALAPACK }}
         cd build
         make -j${{ env.EC_NPROC }}
         make install
@@ -250,7 +250,7 @@ jobs:
         # TAMM build
         git clone https://github.com/NWChemEx/TAMM $GITHUB_WORKSPACE/TAMM
         cd $GITHUB_WORKSPACE/TAMM
-        UPCXX_CODEMODE=O3 CXX=upcxx cmake -H. -Bbuild -DCMAKE_INSTALL_PREFIX=${{ env.INSTALL_PATH }} -DGPU_ARCH=70 -DMODULES="CC" -DUSE_UPCXX=ON -DMPIRUN_EXECUTABLE=${{ env.CI_MPIEXEC }}
+        UPCXX_CODEMODE=O3 CXX=upcxx cmake -H. -Bbuild -DCMAKE_INSTALL_PREFIX=${{ env.INSTALL_PATH }} -DGPU_ARCH=70 -DMODULES="CC" -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 }}
         UPCXX_NETWORK=smp UPCXX_CODEMODE=O3 make install

diff --git a/docs/install.md b/docs/install.md
@@ -16,15 +16,15 @@ cd TAMM && mkdir build && cd build
 ```
 - ### A detailed list of the cmake build options available are listed [here](https://tamm.readthedocs.io/en/latest/install.html)
 ```
-CC=gcc CXX=g++ FC=gfortran cmake -DCMAKE_INSTALL_PREFIX=<exachem-install-path> -DMODULES="CC" ..
+CC=gcc CXX=g++ FC=gfortran cmake -DCMAKE_INSTALL_PREFIX=<exachem-install-path> -DMODULES="CC;DFT" ..
 make -j4 install
 ```
 
 ## Step 2
 ```
 git clone https://github.com/ExaChem/exachem.git
 cd exachem && mkdir build && cd build
-CC=gcc CXX=g++ FC=gfortran cmake -DCMAKE_INSTALL_PREFIX=<exachem-install-path> -DMODULES="CC" ..
+CC=gcc CXX=g++ FC=gfortran cmake -DCMAKE_INSTALL_PREFIX=<exachem-install-path> -DMODULES="CC;DFT" ..
 make -j4
 ```
 

diff --git a/exachem/cc/ccsd_t/ccsd_t.cmake b/exachem/cc/ccsd_t/ccsd_t.cmake
@@ -11,20 +11,20 @@ set(CCSD_T_COMMON_SRCS
     ${CCSD_T_SRCDIR}/fused_common.hpp
     )
 
-if(USE_CUDA)
+if(TAMM_HAS_CUDA)
     set(CCSD_T_SRCS ${CCSD_T_COMMON_SRCS}
             ${CCSD_T_SRCDIR}/ccsd_t_all_fused.hpp
             ${CCSD_T_SRCDIR}/ccsd_t_all_fused_gpu.cu
             ${CCSD_T_SRCDIR}/ccsd_t_all_fused_nontcCuda_Hip_Sycl.cpp)
 
     set_source_files_properties(${CCSD_T_SRCDIR}/ccsd_t_all_fused_nontcCuda_Hip_Sycl.cpp PROPERTIES LANGUAGE CUDA)
-elseif(USE_HIP)
+elseif(TAMM_HAS_HIP)
     set(CCSD_T_SRCS ${CCSD_T_COMMON_SRCS}
             ${CCSD_T_SRCDIR}/ccsd_t_all_fused.hpp
             ${CCSD_T_SRCDIR}/ccsd_t_all_fused_nontcCuda_Hip_Sycl.cpp)
 
     set_source_files_properties(${CCSD_T_SRCDIR}/ccsd_t_all_fused_nontcCuda_Hip_Sycl.cpp PROPERTIES LANGUAGE HIP)
-elseif(USE_DPCPP)
+elseif(TAMM_HAS_DPCPP)
     set(CCSD_T_SRCS ${CCSD_T_COMMON_SRCS}
             ${CCSD_T_SRCDIR}/ccsd_t_all_fused.hpp
             ${CCSD_T_SRCDIR}/ccsd_t_all_fused_nontcCuda_Hip_Sycl.cpp)

diff --git a/support/spack/packages/exachem/package.py b/support/spack/packages/exachem/package.py
@@ -1,4 +1,4 @@
-# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other
+# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
 # Spack Project Developers. See the top-level COPYRIGHT file for details.
 #
 # SPDX-License-Identifier: (Apache-2.0 OR MIT)
@@ -20,22 +20,23 @@ class Exachem(CMakePackage,CudaPackage):
     depends_on('mpi')
     depends_on('intel-oneapi-mkl +cluster')
     depends_on('[email protected]:')
-    depends_on('cuda@11.5:', when='+cuda')
+    depends_on('cuda@11.8:', when='+cuda')
     depends_on('hdf5 +mpi')
-    # Still need to update libint recipe for 2.7.x
-    #depends_on('[email protected]:')
+    # Still need to update libint recipe for 2.9.x
+    #depends_on('[email protected]:')
+    conflicts("+cuda", when="cuda_arch=none")
 
     def cmake_args(self):
         args = [
             # This was not able to detect presence of libint in first test
             #'-DLibInt2_ROOT=%s' % self.spec['libint'].prefix,
-            '-DMODULES=CC',
+            '-DMODULES=CC;DFT',
             '-DHDF5_ROOT=%s' % self.spec['hdf5'].prefix,
             '-DLINALG_VENDOR=IntelMKL',
             '-DLINALG_PREFIX=%s' % join_path(self.spec['intel-oneapi-mkl'].prefix, 'mkl', 'latest'),
         ]
         if '+cuda' in self.spec:
-            args.extend([ '-DUSE_CUDA=ON',
-             ])
+            args.append( "-DTAMM_ENABLE_CUDA=ON" )
+            args.append("-DGPU_ARCH=" + self.spec.variants["cuda_arch"].value)
 
         return args
diff --git a/support/spack/packages/tamm/package.py b/support/spack/packages/tamm/package.py
@@ -1,4 +1,4 @@
-# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other
+# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
 # Spack Project Developers. See the top-level COPYRIGHT file for details.
 #
 # SPDX-License-Identifier: (Apache-2.0 OR MIT)
@@ -23,22 +23,23 @@ class Tamm(CMakePackage,CudaPackage):
     depends_on('mpi')
     depends_on('intel-oneapi-mkl +cluster')
     depends_on('[email protected]:')
-    depends_on('cuda@11.5:', when='+cuda')
+    depends_on('cuda@11.8:', when='+cuda')
     depends_on('hdf5 +mpi')
-    # Still need to update libint recipe for 2.7.x
-    #depends_on('[email protected]:')
+    # Still need to update libint recipe for 2.9.x
+    #depends_on('[email protected]:')
+    conflicts("+cuda", when="cuda_arch=none")
 
     def cmake_args(self):
         args = [
             # This was not able to detect presence of libint in first test
             #'-DLibInt2_ROOT=%s' % self.spec['libint'].prefix,
-            '-DMODULES=CC',
+            '-DMODULES=CC;DFT',
             '-DHDF5_ROOT=%s' % self.spec['hdf5'].prefix,
             '-DLINALG_VENDOR=IntelMKL',
             '-DLINALG_PREFIX=%s' % join_path(self.spec['intel-oneapi-mkl'].prefix, 'mkl', 'latest'),
         ]
         if '+cuda' in self.spec:
-            args.extend([ '-DUSE_CUDA=ON',
-             ])
+            args.append( "-DTAMM_ENABLE_CUDA=ON" )
+            args.append("-DGPU_ARCH=" + self.spec.variants["cuda_arch"].value)
 
         return args