Changes found on laptop, probably to adapt to new 90 -> f90 names.

CMakeLists.txt

@@ -1,26 +1,30 @@
+##### Modifiable options that control version of code ######################
+
+option(USE_FFT3 "Use the fft3_mod file (and FFT3.0). Else, use fft2_mod" ON)
+option(USE_DEVEL "Use the -D DEVEL option with the Fortran preprocessor" OFF)
+option(BUILD_DMG "Build a DMG based application for OSX clients" OFF)
+
+############################################################################
+
 IF (USE_INTEL)
  set (CMAKE_C_COMPILER "icc")
  set (CMAKE_CXX_COMPILER "icpc")
 ENDIF (USE_INTEL)
 
-
-# CMakeLists files in this project can
-# refer to the root source directory of the project as ${PSCF_SOURCE_DIR} and
-# to the root binary directory of the project as ${PSCF_BINARY_DIR}.
 cmake_minimum_required (VERSION 2.8.11)
 project (PSCF Fortran)
 
 #### Based on https://cmake.org/Wiki/CMakeForFortranExamplea ####
 enable_language (Fortran)
 
-option(USE_FFT3 "Use the fft3_mod file (and FFT3.0). Otherwise, use fft2_mod (and FFTW2)" ON)
-option(USE_DEVEL "Use the -D DEVEL option with the Fortran preprocessor" OFF)
-option(BUILD_DMG "Build a DMG based application for OSX clients" OFF)
+# CMakeLists files in this project refer to the root source directory 
+# of the project as ${PSCF_SOURCE_DIR} and to the root build/binary 
+# directory of the project as ${PSCF_BINARY_DIR}.
 
 # Add our extra Find*.cmake modules
 LIST(APPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/tools/cmake/")
 
-# make sure that the default is a RELEASE
+# Make sure that the default is a RELEASE
 if (NOT CMAKE_BUILD_TYPE)
  set (CMAKE_BUILD_TYPE RELEASE CACHE STRING
  "Choose the type of build, options are: None Debug Release."
@@ -30,12 +34,13 @@ endif (NOT CMAKE_BUILD_TYPE)
 # default installation
 #get_filename_component (default_prefix ".." ABSOLUTE)
 #set (CMAKE_INSTALL_PREFIX ${default_prefix} CACHE STRING
-#  "Choose the installation directory; by default it installs in the NORMA directory."
+# "Choose the install prefix; by default it installs in the NORMA directory."
 # FORCE)
 
-# FFLAGS depend on the compiler
+# Identify fortran compiler name
 get_filename_component (Fortran_COMPILER_NAME ${CMAKE_Fortran_COMPILER} NAME)
 
+# Set compiler flags depend on the compiler
 if (Fortran_COMPILER_NAME MATCHES "gfortran.*")
  # gfortran
  set (CMAKE_Fortran_FLAGS_RELEASE "-funroll-all-loops -fno-f2c -O3 -ffree-form")
@@ -44,10 +49,6 @@ elseif (Fortran_COMPILER_NAME MATCHES "ifort.*")
  # ifort (untested)
  set (CMAKE_Fortran_FLAGS_RELEASE "-O3 -free")
  set (CMAKE_Fortran_FLAGS_DEBUG "-free -O0 -g")
-elseif (Fortran_COMPILER_NAME MATCHES "g77")
- # g77
- set (CMAKE_Fortran_FLAGS_RELEASE "-funroll-all-loops -fno-f2c -O3 -m32")
- set (CMAKE_Fortran_FLAGS_DEBUG "-fno-f2c -O0 -g -m32")
 else (Fortran_COMPILER_NAME MATCHES "gfortran.*")
  message ("CMAKE_Fortran_COMPILER full path: " ${CMAKE_Fortran_COMPILER})
  message ("Fortran compiler: " ${Fortran_COMPILER_NAME})
@@ -57,12 +58,21 @@ else (Fortran_COMPILER_NAME MATCHES "gfortran.*")
 endif (Fortran_COMPILER_NAME MATCHES "gfortran.*")
 #### End based on https://cmake.org/Wiki/CMakeForFortranExamplea ####
 
+if (USE_DEVEL)
+ set (DEVEL "-DDEVEL=1")
+endif (USE_DEVEL)
 
-# Recurse into the "PSCF" subdirectory. This does not actually
-# cause another cmake executable to run. The same process will walk through
-# the project's entire directory structure.
-add_subdirectory (src)
+if (BUILD_DMG)
+ set (BUILD_MACOSX_BUNDLE "MACOSX_BUNDLE")
+ set (MACOSX_BUNDLE_EXT ".app")
+endif (BUILD_DMG)
 
+set(FORPEDO ${CMAKE_SOURCE_DIR}/tools/python/preprocess-0.6.1/preprocess.py)
+
+find_package(LAPACK)
+
+# Recurse into the "src" subdirectory. 
+add_subdirectory (src)
 
 # Setup the packaging
 set(CPACK_PACKAGE_NAME "pscf")

make/INSTALL

@@ -58,7 +58,6 @@ defined in config.mk, enter:
 6. If desired, to remove all of the files generated by compilation from 
 the make/ directory, enter:
 
-
  > make clean
 
 To remove any files that were created by the "make install" command,

make/Makefile

@@ -54,17 +54,21 @@ pscf.f90: $(SRC)/pscf.fp.f90
 # ====== Install =================================================
 
 BIN_DIR=$(INSTALL)/bin
-PYTHON_DIR=$(INSTALL)/lib/python2.7/site-packages
+PYTHON_DIR=$(INSTALL)/lib/python2.7/site-packages/pscf
+MATLAB_DIR=$(INSTALL)/lib/matlab
 
 install: pscf
  mkdir -p $(BIN_DIR)
  cp pscf $(BIN_DIR)/pscf
  cp $(REPO)/tools/bin/pscf-env $(BIN_DIR)
  cp $(REPO)/tools/bin/pscf-read-sweep $(BIN_DIR)
- mkdir -p $(PYTHON_DIR)/pscf
- cp $(REPO)/tools/python/pscf/*.py $(PYTHON_DIR)/pscf
+ mkdir -p $(PYTHON_DIR)
+ cp $(REPO)/tools/python/pscf/*.py $(PYTHON_DIR)
+ mkdir -p $(MATLAB_DIR)
+ cp $(REPO)/tools/matlab/*.m $(MATLAB_DIR)
 
 uninstall:
  rm -rf $(BIN_DIR)/pscf*
- rm -rf $(PYTHON_DIR)/pscf/*
+ rm -rf $(PYTHON_DIR)/*
+ rm -rf $(MATLAB_DIR)/*
 

make/modules.mk

@@ -1,4 +1,3 @@
-# ====== Modules =================================================
 
 # Utility modules
 
@@ -23,7 +22,7 @@ grid_mod.o: $(SRC)/grid_mod.f90 const_mod.o\
 $(FFT_FILE).o: $(SRC)/$(FFT_FILE).f90 const_mod.o
  $(F90) $(FAST) -c $(SRC)/$(FFT_FILE).f90
 
-# crystallography modules
+# Crystallography modules
 
 group_mod.o: $(SRC)/group_mod.f90 const_mod.o version_mod.o
  $(F90) $(FAST) -c $(SRC)/group_mod.f90
@@ -51,7 +50,7 @@ field_io_mod.o: $(SRC)/field_io_mod.f90 const_mod.o io_mod.o\
  $(FFT_FILE).o grid_basis_mod.o
  $(F90) $(FAST) -c $(SRC)/field_io_mod.f90
 
-# scft modules
+# SCFT modules
 
 chemistry_mod.o: $(SRC)/chemistry_mod.f90 const_mod.o io_mod.o
  $(F90) $(FAST) -c $(SRC)/chemistry_mod.f90
@@ -76,7 +75,7 @@ spinodal_mod.o: $(SRC)/spinodal_mod.f90 const_mod.o io_mod.o\
  response_pd_mod.o chemistry_mod.o
  $(F90) $(FAST) -c $(SRC)/spinodal_mod.f90
 
-# iteration modules
+# Iteration modules
 
 iterate_mod.f90: $(SRC)/iterate_mod.fp.f90
  $(FORPEDO) $(DEVEL) $(SRC)/iterate_mod.fp.f90 > iterate_mod.f90
@@ -95,7 +94,8 @@ sweep_mod.o: $(SRC)/sweep_mod.f90 const_mod.o io_mod.o\
  chemistry_mod.o unit_cell_mod.o basis_mod.o
  $(F90) $(FAST) -c $(SRC)/sweep_mod.f90
 
-# response directory
+# Linear response modules
+
 response_step_mod.o: $(SRC)/response_step_mod.f90\
  chemistry_mod.o $(FFT_FILE).o
  $(F90) $(FAST) -c $(SRC)/response_step_mod.f90

src/CMakeLists.txt

@@ -1,40 +1,28 @@
-# TODO: move these options to the top file
-
-if (USE_FFT3)
- set (FFT_FILE fft3_mod.f90) 
- find_package(FFTW)
-else (USE_FFT3)
- set (FFT_FILE fft2_mod.f90) 
- find_package(FFTW)
-endif (USE_FFT3)
-
-if (USE_DEVEL)
- set (DEVEL "-DDEVEL=1")
-endif (USE_DEVEL)
-
-if (BUILD_DMG)
- set (BUILD_MACOSX_BUNDLE "MACOSX_BUNDLE")
- set (MACOSX_BUNDLE_EXT ".app")
-endif (BUILD_DMG)
-
-set(FORPEDO ${CMAKE_SOURCE_DIR}/tools/python/preprocess-0.6.1/preprocess.py)
-
-find_package(LAPACK)
 
+# Preprocess scf_mod module
 add_custom_command(
  OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/scf_mod.f90
  COMMAND ${FORPEDO} ${DEVEL} ${CMAKE_CURRENT_SOURCE_DIR}/scf_mod.fp.f90 > ${CMAKE_CURRENT_BINARY_DIR}/scf_mod.f90
  DEPENDS scf_mod.fp.f90
 )
 
+# Preprocess iterate_mod module
 add_custom_command(
  OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/iterate_mod.f90
  COMMAND ${FORPEDO} ${DEVEL} ${CMAKE_CURRENT_SOURCE_DIR}/iterate_mod.fp.f90 > ${CMAKE_CURRENT_BINARY_DIR}/iterate_mod.f90
  DEPENDS iterate_mod.fp.f90
 )
 
-# Create a library called "pscf_lib", which includes module source files.
-# The extension is already found. Any number of sources could be listed here.
+# Choose version of wrapper for FFTW library
+if (USE_FFT3)
+ set (FFT_FILE fft3_mod.f90) 
+ find_package(FFTW)
+else (USE_FFT3)
+ set (FFT_FILE fft2_mod.f90) 
+ find_package(FFTW)
+endif (USE_FFT3)
+
+# Create library called "pscf_lib" that contains all module files.
 add_library(pscf_lib
  const_mod.f90
  io_mod.f90
@@ -61,42 +49,47 @@ add_library(pscf_lib
  spinodal_mod.f90
 )
 
-# Ensure that linker can find any headers or fortram *.mod module files,
-# including preprocessor geneerated sources placed in the build directory.
-# This is the in-core source dir
+# Add source and build directories to list of include directories
+# used when building pscf_lib. We add the build directory to ensure 
+# that the compiler/archiver can find fortran module (*.mod) files 
+# and preprocessor generated source (*.f90) files, all of which are 
+# placed in the build directory.
+
+# Add the source directory.
 target_include_directories (pscf_lib PUBLIC ${CMAKE_CURRENT_SOURCE_DIR})
-# This is the out-of-source build dir, with generated sources
+
+# Add the out-of-source build dir
 target_include_directories (pscf_lib PUBLIC ${CMAKE_CURRENT_BINARY_DIR})
 
-# Link to FFTW and Lapack libraries
+# Link pscf_lib to FFTW and Lapack libraries
 target_link_libraries(pscf_lib LINK_PUBLIC ${FFTW_LIBRARIES} ${LAPACK_LIBRARIES})
 
-
-### PREPROCESS THE MAIN FILE ###
+# Preprocess the main pscf program
 add_custom_command(
  OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/pscf.f90 
  COMMAND ${FORPEDO} ${DEVEL} ${CMAKE_CURRENT_SOURCE_DIR}/pscf.fp.f90 > ${CMAKE_CURRENT_BINARY_DIR}/pscf.f90 
  DEPENDS pscf.fp.f90
 )
 
+# Build executable pscf from pscf.f90
 add_executable(pscf 
  ${BUILD_MACOSX_BUNDLE} WIN32
  ${CMAKE_CURRENT_BINARY_DIR}/pscf.f90 
 )
 
-set(APPS ${CMAKE_CURRENT_BINARY_DIR}/pscf${MACOSX_BUNDLE_EXT})
-set(DIRS "")
-
-# TODO: clean up these links
 target_link_libraries(pscf LINK_PUBLIC pscf_lib)
 
+# Install target
 install(TARGETS pscf
  BUNDLE DESTINATION . COMPONENT Runtime
  RUNTIME DESTINATION bin COMPONENT Runtime
  LIBRARY DESTINATION lib COMPONENT Runtime
  ARCHIVE DESTINATION lib/static COMPONENT Runtime
 )
 
+set(APPS ${CMAKE_CURRENT_BINARY_DIR}/pscf${MACOSX_BUNDLE_EXT})
+set(DIRS "")
+
 if (BUILD_DMG)
 # Copy libraries into the DMG
  INSTALL(CODE "
@@ -106,8 +99,3 @@ if (BUILD_DMG)
  " COMPONENT Runtime)
 endif (BUILD_DMG)
 
-#install(TARGETS pscf
-# RUNTIME DESTINATION bin
-# LIBRARY DESTINATION lib
-# ARCHIVE DESTINATION lib/static
-#)