Merge branch 'stage-0.10' into release

Author: aradi

CHANGELOG.rst

@@ -2,6 +2,21 @@
 Change Log
 ==========
 
+
+0.10
+====
+
+Added
+-----
+
+* CMake based build system
+
+Fixed
+-----
+
+* Corrected entry in the <r^2>/<r^4> data for Ba
+
+
 0.9.2
 =====
 

CMakeLists.txt

@@ -0,0 +1,15 @@
+cmake_minimum_required(VERSION 3.5)
+
+project(libdftd3 VERSION 0.10 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

@@ -13,7 +13,7 @@ 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.
 
@@ -46,8 +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.

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()
+

lib/core.f90

@@ -40,25 +40,25 @@ module dftd3_core
   ! with older versions. They should not imply any higher accuracy than
   ! the old values
   data r2r4 / &
-    &2.00734898_wp, 1.56637132_wp, 5.01986934_wp, 3.85379032_wp, 3.64446594_wp,&
-    &3.10492822_wp, 2.71175247_wp, 2.59361680_wp, 2.38825250_wp, 2.21522516_wp,&
-    &6.58585536_wp, 5.46295967_wp, 5.65216669_wp, 4.88284902_wp, 4.29727576_wp,&
-    &4.04108902_wp, 3.72932356_wp, 3.44677275_wp, 7.97762753_wp, 7.07623947_wp,&
-    &6.60844053_wp, 6.28791364_wp, 6.07728703_wp, 5.54643096_wp, 5.80491167_wp,&
-    &5.58415602_wp, 5.41374528_wp, 5.28497229_wp, 5.22592821_wp, 5.09817141_wp,&
-    &6.12149689_wp, 5.54083734_wp, 5.06696878_wp, 4.87005108_wp, 4.59089647_wp,&
-    &4.31176304_wp, 9.55461698_wp, 8.67396077_wp, 7.97210197_wp, 7.43439917_wp,&
-    &6.58711862_wp, 6.19536215_wp, 6.01517290_wp, 5.81623410_wp, 5.65710424_wp,&
-    &5.52640661_wp, 5.44263305_wp, 5.58285373_wp, 7.02081898_wp, 6.46815523_wp,&
-    &5.98089120_wp, 5.81686657_wp, 5.53321815_wp, 5.25477007_wp,11.02204549_wp,&
-    &0.15679528_wp, 9.35167836_wp, 9.06926079_wp, 8.97241155_wp, 8.90092807_wp,&
-    &8.85984840_wp, 8.81736827_wp, 8.79317710_wp, 7.89969626_wp, 8.80588454_wp,&
-    &8.42439218_wp, 8.54289262_wp, 8.47583370_wp, 8.45090888_wp, 8.47339339_wp,&
-    &7.83525634_wp, 8.20702843_wp, 7.70559063_wp, 7.32755997_wp, 7.03887381_wp,&
-    &6.68978720_wp, 6.05450052_wp, 5.88752022_wp, 5.70661499_wp, 5.78450695_wp,&
-    &7.79780729_wp, 7.26443867_wp, 6.78151984_wp, 6.67883169_wp, 6.39024318_wp,&
-    &6.09527958_wp,11.79156076_wp,11.10997644_wp, 9.51377795_wp, 8.67197068_wp,&
-    &8.77140725_wp, 8.65402716_wp, 8.53923501_wp, 8.85024712_wp /
+    & 2.00734898_wp, 1.56637132_wp, 5.01986934_wp, 3.85379032_wp, 3.64446594_wp,&
+    & 3.10492822_wp, 2.71175247_wp, 2.59361680_wp, 2.38825250_wp, 2.21522516_wp,&
+    & 6.58585536_wp, 5.46295967_wp, 5.65216669_wp, 4.88284902_wp, 4.29727576_wp,&
+    & 4.04108902_wp, 3.72932356_wp, 3.44677275_wp, 7.97762753_wp, 7.07623947_wp,&
+    & 6.60844053_wp, 6.28791364_wp, 6.07728703_wp, 5.54643096_wp, 5.80491167_wp,&
+    & 5.58415602_wp, 5.41374528_wp, 5.28497229_wp, 5.22592821_wp, 5.09817141_wp,&
+    & 6.12149689_wp, 5.54083734_wp, 5.06696878_wp, 4.87005108_wp, 4.59089647_wp,&
+    & 4.31176304_wp, 9.55461698_wp, 8.67396077_wp, 7.97210197_wp, 7.43439917_wp,&
+    & 6.58711862_wp, 6.19536215_wp, 6.01517290_wp, 5.81623410_wp, 5.65710424_wp,&
+    & 5.52640661_wp, 5.44263305_wp, 5.58285373_wp, 7.02081898_wp, 6.46815523_wp,&
+    & 5.98089120_wp, 5.81686657_wp, 5.53321815_wp, 5.25477007_wp,11.02204549_wp,&
+    &10.15679528_wp, 9.35167836_wp, 9.06926079_wp, 8.97241155_wp, 8.90092807_wp,&
+    & 8.85984840_wp, 8.81736827_wp, 8.79317710_wp, 7.89969626_wp, 8.80588454_wp,&
+    & 8.42439218_wp, 8.54289262_wp, 8.47583370_wp, 8.45090888_wp, 8.47339339_wp,&
+    & 7.83525634_wp, 8.20702843_wp, 7.70559063_wp, 7.32755997_wp, 7.03887381_wp,&
+    & 6.68978720_wp, 6.05450052_wp, 5.88752022_wp, 5.70661499_wp, 5.78450695_wp,&
+    & 7.79780729_wp, 7.26443867_wp, 6.78151984_wp, 6.67883169_wp, 6.39024318_wp,&
+    & 6.09527958_wp,11.79156076_wp,11.10997644_wp, 9.51377795_wp, 8.67197068_wp,&
+    & 8.77140725_wp, 8.65402716_wp, 8.53923501_wp, 8.85024712_wp /
 
   ! PBE0/def2-QZVP atomic values
   ! data r2r4 /

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})