Release gpu4pyscf-libxc-v0.6 (pyscf#339)

* Enable building KXC

* Bump version

* disable unused build

* add gint-rys back

* build on self-host machine

* make -j1

Author: wxj6000

builder/build_libxc.sh

@@ -23,8 +23,8 @@ rm -rf /gpu4pyscf/put4pyscf/lib/*.so
 
 setup_dir=$(dirname $0)
 
-cmake -S /gpu4pyscf/gpu4pyscf/lib -B build/temp.gpu4pyscf-libxc -DBUILD_DFTD3=OFF -DBUILD_DFTD4=OFF -DBUILD_GINT=OFF -DBUILD_GVHF=OFF -DBUILD_GDFT=OFF -DBUILD_CUPY_HELPER=OFF -DBUILD_SOLVENT=OFF
-cmake --build build/temp.gpu4pyscf-libxc -j 4
+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 --build build/temp.gpu4pyscf-libxc -j 1
 
 mkdir -p build/lib.gpu4pyscf-libxc/gpu4pyscf/lib/deps/lib
 cp /gpu4pyscf/gpu4pyscf/lib/deps/lib/libxc.so build/lib.gpu4pyscf-libxc/gpu4pyscf/lib/deps/lib/

builder/setup_libxc.py

@@ -27,15 +27,15 @@
 from distutils.util import get_platform
 
 NAME = 'gpu4pyscf-libxc'
-AUTHOR = 'Qiming Sun'
-AUTHOR_EMAIL = '[email protected]'
-DESCRIPTION = 'GPU extensions for PySCF'
-LICENSE = 'GPLv3'
+AUTHOR = 'PySCF developers'
+AUTHOR_EMAIL = None
+DESCRIPTION = 'Customized LibXC for GPU4PySCF'
+LICENSE = 'Apache-2.0'
 URL = None
 DOWNLOAD_URL = None
 CLASSIFIERS = None
 PLATFORMS = None
-VERSION = '0.5'
+VERSION = '0.6'
 
 def get_cuda_version():
     nvcc_out = subprocess.check_output(["nvcc", "--version"]).decode('utf-8')

gpu4pyscf/lib/CMakeLists.txt

@@ -144,10 +144,26 @@ if(BUILD_SOLVENT)
   add_subdirectory(solvent)
 endif()
 
-add_subdirectory(gint-rys)
-add_subdirectory(gvhf-rys)
-add_subdirectory(gvhf-md)
-add_subdirectory(pbc)
+option(BUILD_GINT_RYS "Using gint-rys" ON)
+if(BUILD_GINT_RYS)
+  add_subdirectory(gint-rys)
+endif()
+
+option(BUILD_GVHF_RYS "Using gvhf-rys" ON)
+if(BUILD_GVHF_RYS)
+  add_subdirectory(gvhf-rys)
+endif()
+
+option(BUILD_GVHF_MD "Using gvhf-md" ON)
+if(BUILD_GVHF_MD)
+  add_subdirectory(gvhf-md)
+endif()
+
+option(BUILD_PBC "Using pbc" ON)
+if(BUILD_PBC)
+  add_subdirectory(pbc)
+endif()
+
 add_subdirectory(multigrid)
 
 option(BUILD_LIBXC "Using libxc for DFT" ON)