Compile virtual CUDA architecture for libxc (pyscf#347)

* 70-virtual + 70-real

* v0.7

* install cutensor

Author: wxj6000

.github/workflows/nightly_build.yml

@@ -28,6 +28,7 @@ jobs:
         pip3 install cupy-cuda12x --upgrade
         pip3 install gpu4pyscf-libxc-cuda12x --upgrade
         git config --global core.compression 9
+        python3 -m cupyx.tools.install_library --cuda 12.x --library cutensor
     - name: Run RKS tests
       run: |
         export CUDA_HOME=/usr/local/cuda
@@ -52,6 +53,7 @@ jobs:
         pip3 install cupy-cuda12x --upgrade
         pip3 install gpu4pyscf-libxc-cuda12x --upgrade
         git config --global core.compression 9
+        python3 -m cupyx.tools.install_library --cuda 12.x --library cutensor
     - name: Run UKS tests
       run: |
         export CUDA_HOME=/usr/local/cuda
@@ -76,6 +78,7 @@ jobs:
         pip3 install cupy-cuda12x --upgrade
         pip3 install gpu4pyscf-libxc-cuda12x --upgrade
         git config --global core.compression 9
+        python3 -m cupyx.tools.install_library --cuda 12.x --library cutensor
     - name: Run TDDFT tests
       run: |
         export CUDA_HOME=/usr/local/cuda

.github/workflows/unittest.yml

@@ -57,6 +57,7 @@ jobs:
         pip3 install h5py --upgrade
         pip3 install gpu4pyscf-libxc-cuda12x --upgrade
         pip3 install cupy-cuda12x --upgrade
+        python3 -m cupyx.tools.install_library --cuda 12.x --library cutensor
         git config --global core.compression 9
     - name: Build GPU4PySCF
       run: |

builder/build_libxc.sh

@@ -23,7 +23,7 @@ rm -rf /gpu4pyscf/put4pyscf/lib/*.so
 
 setup_dir=$(dirname $0)
 
-cmake -S /gpu4pyscf/gpu4pyscf/lib -B build/temp.gpu4pyscf-libxc -DBUILD_GINT=OFF -DBUILD_GVHF=OFF -DBUILD_GDFT=OFF -DBUILD_CUPY_HELPER=OFF -DBUILD_SOLVENT=OFF -DBUILD_GVHF_RYS=OFF -DBUILD_GVHF_MD=OFF -DBUILD_PBC=OFF -DCUDA_ARCHITECTURES="70-real"
+cmake -S /gpu4pyscf/gpu4pyscf/lib -B build/temp.gpu4pyscf-libxc -DBUILD_GINT=OFF -DBUILD_GVHF=OFF -DBUILD_GDFT=OFF -DBUILD_CUPY_HELPER=OFF -DBUILD_SOLVENT=OFF -DBUILD_GVHF_RYS=OFF -DBUILD_GVHF_MD=OFF -DBUILD_PBC=OFF -DCUDA_ARCHITECTURES="70"
 cmake --build build/temp.gpu4pyscf-libxc -j 1
 
 mkdir -p build/lib.gpu4pyscf-libxc/gpu4pyscf/lib/deps/lib

builder/setup_libxc.py

@@ -35,7 +35,7 @@
 DOWNLOAD_URL = None
 CLASSIFIERS = None
 PLATFORMS = None
-VERSION = '0.6'
+VERSION = '0.7'
 
 def get_cuda_version():
     nvcc_out = subprocess.check_output(["nvcc", "--version"]).decode('utf-8')