Enable CMake build

dftbplus · Dec 10, 2018 · 34a2a9c · 34a2a9c
1 parent bd8cb48
commit 34a2a9c
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Showing 4 changed files with 50 additions and 5 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -0,0 +1,14 @@
+cmake_minimum_required(VERSION 3.5)
+
+project(libdftd3 VERSION 0.9.2 LANGUAGES Fortran)
+
+set(LIBRARY_ONLY FALSE CACHE BOOL "Whether only library should be compiled")
+
+set(INSTALL_BIN_DIR "bin")
+set(INSTALL_MOD_DIR "include")
+set(INSTALL_LIB_DIR "lib")
+
+add_subdirectory(lib)
+if(NOT LIBRARY_ONLY)
+  add_subdirectory(prg)
+endif()
diff --git a/README.rst b/README.rst
@@ -3,7 +3,7 @@ DFTD3
 =====
 
 This is a repackaged version of the `DFTD3 program
-<https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3>`_
+<http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=getd3>`_
 by S. Grimme and his coworkers.
 
 The original program (V3.1 Rev 1) was downloaded at 2016-04-03. It has been
@@ -13,15 +13,14 @@ split into two parts:
 * A library with the core functionality. This can be directly used by third
   party applications wishing to calculate dispersion with the DFT-D3
   approach.
-
+  
 * Additional extensions which are necessary for the command line tool DFTD3 and
   the command line tool itself.
 
 * Updated dftd3 code to include refitted/modified zero- and BJ-damped D3
   versions of Sherrill and coworkers (-bjm and -zerom)
   (Functionality corresponds to V3.2 Rev0)
 
-
 Compilation
 ===========
 
@@ -47,8 +46,8 @@ When using the library or the dftd3 tool, please cite:
 
   S. Grimme, J. Antony, S. Ehrlich and H. Krieg
   J. Chem. Phys, 132 (2010), 154104.
-
-If BJ-damping is used
+ 
+If BJ-damping is used 
 
   S. Grimme, S. Ehrlich and L. Goerigk
   J. Comput. Chem, 32 (2011), 1456-1465.

diff --git a/lib/CMakeLists.txt b/lib/CMakeLists.txt
@@ -0,0 +1,20 @@
+set(sources
+  api.f90
+  common.f90
+  core.f90
+  pars.f90
+  sizes.f90)
+
+add_library(dftd3 ${sources})
+
+set(includedir ${CMAKE_CURRENT_BINARY_DIR}/include)
+
+set_target_properties(dftd3 PROPERTIES Fortran_MODULE_DIRECTORY ${includedir})
+
+target_include_directories(dftd3 INTERFACE ${includedir})
+
+install(TARGETS dftd3
+  ARCHIVE DESTINATION ${INSTALL_LIB_DIR}
+  LIBRARY DESTINATION ${INSTALL_LIB_DIR})
+
+install(DIRECTORY ${includedir}/ DESTINATION ${INSTALL_MOD_DIR})
diff --git a/prg/CMakeLists.txt b/prg/CMakeLists.txt
@@ -0,0 +1,12 @@
+set(sources
+  extras.f90
+  main.f90)
+
+add_executable(dftd3_standalone ${sources})
+
+target_link_libraries(dftd3_standalone dftd3)
+
+set_target_properties(dftd3_standalone PROPERTIES OUTPUT_NAME "dftd3")
+
+install(TARGETS dftd3_standalone
+  RUNTIME DESTINATION ${INSTALL_BIN_DIR})