cmake workflow for dftd3 and dftd4

gpu4pyscf/lib/CMakeLists.txt

@@ -115,3 +115,27 @@ if(BUILD_LIBXC)
     CMAKE_CACHE_ARGS -DCMAKE_CUDA_ARCHITECTURES:STRING=${CMAKE_CUDA_ARCHITECTURES}
   )
 endif()
+
+option(BUILD_DFTD3 "Using DFTD3 for DFT" ON)
+if(BUILD_DFTD3)
+  include(ExternalProject)
+  ExternalProject_Add(dftd3
+    GIT_REPOSITORY "https://github.com/dftd3/simple-dftd3"
+    GIT_TAG v1.0.0
+    PREFIX ${PROJECT_BINARY_DIR}/deps
+    INSTALL_DIR ${PROJECT_SOURCE_DIR}/deps
+    CMAKE_ARGS -DWITH_OpenMP=OFF
+  )
+endif()
+
+option(BUILD_DFTD4 "Using DFTD4 for DFT" ON)
+if(BUILD_DFTD4)
+  include(ExternalProject)
+  ExternalProject_Add(dftd4
+    GIT_REPOSITORY "https://github.com/dftd4/dftd4"
+    GIT_TAG v3.6.0
+    PREFIX ${PROJECT_BINARY_DIR}/deps
+    INSTALL_DIR ${PROJECT_SOURCE_DIR}/deps
+    CMAKE_ARGS -DWITH_OpenMP=OFF
+  )
+endif()

setup.py

@@ -22,7 +22,6 @@
 import subprocess
 import re
 import glob
-import subprocess
 
 from setuptools import setup, find_packages, Extension
 from setuptools.command.build_py import build_py
@@ -87,8 +86,8 @@ def run(self):
         else:
             self.spawn(cmd)
 
-        self.build_dftd('dftd3', 'https://github.com/dftd3/simple-dftd3/releases/download/v1.0.0/dftd3-1.0.0-sdist.tar.gz')
-        self.build_dftd('dftd4', 'https://github.com/dftd4/dftd4/releases/download/v3.6.0/dftd4-sdist-3.6.0.tar.gz')
+        #self.build_dftd('dftd3', 'https://github.com/dftd3/simple-dftd3/releases/download/v1.0.0/dftd3-1.0.0-sdist.tar.gz')
+        #self.build_dftd('dftd4', 'https://github.com/dftd4/dftd4/releases/download/v3.6.0/dftd4-sdist-3.6.0.tar.gz')
 
         super().run()