Merge branch 'cmake'

Author: aradi

CMakeLists.txt

@@ -0,0 +1,15 @@
+cmake_minimum_required(VERSION 3.5)
+
+project(libdftd3 VERSION 0.9.2 LANGUAGES Fortran)
+
+option(BUILD_SHARED_LIBS "Whether the library should be a shared one" FALSE)
+
+option(INSTALL_INCLUDE_FILES "Whether include / module files should be installed" TRUE)
+
+set(INSTALL_MODDIR "dftd3/modfiles" CACHE PATH
+  "Installation directory for Fortran module files (within standard include folder)")
+
+add_subdirectory(lib)
+if(NOT LIBRARY_ONLY)
+  add_subdirectory(prg)
+endif()

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
@@ -21,7 +21,6 @@ split into two parts:
   versions of Sherrill and coworkers (-bjm and -zerom)
   (Functionality corresponds to V3.2 Rev0)
 
-
 Compilation
 ===========
 

lib/CMakeLists.txt

@@ -0,0 +1,26 @@
+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 PUBLIC
+  $<BUILD_INTERFACE:${includedir}>
+  $<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}/${INSTALL_MODDIR}>)
+
+install(TARGETS dftd3
+  EXPORT ${INSTALL_EXPORT_NAME}
+  ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
+  LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
+
+if(INSTALL_INCLUDE_FILES)
+  install(DIRECTORY ${includedir}/ DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/${INSTALL_MODDIR})
+endif()
+

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 ${CMAKE_INSTALL_BINDIR})