Fortran-Package-Manager compatiblity

CMakeLists.txt

@@ -14,44 +14,44 @@ endif()
 
 # Build the executable
 add_executable(packmol
-       exit_codes.f90
-       cenmass.f90
-       gencan.f
-       pgencan.f90
-       initial.f90
-       title.f90
-       setsizes.f90
-       getinp.f90
-       strlength.f90
-       output.f90
-       checkpoint.f90
-       writesuccess.f90
-       fparc.f90
-       gparc.f90
-       gwalls.f90
-       comprest.f90
-       comparegrad.f90
-       packmol.f90
-       polartocart.f90
-       resetboxes.f90
-       tobar.f90
-       setijk.f90
-       setibox.f90
-       restmol.f90
-       swaptype.f90
-       swaptypemod.f90
-       ahestetic.f90
-       heuristics.f90
-       flashsort.f90
-       jacobi.f90
-       random.f90
-       sizes.f90
-       usegencan.f90
-       compute_data.f90
-       flashmod.f90
-       computef.f90
-       computeg.f90
-       input.f90
+       src/exit_codes.f90
+       src/cenmass.f90
+       src/gencan.f
+       src/pgencan.f90
+       src/initial.f90
+       src/title.f90
+       src/setsizes.f90
+       src/getinp.f90
+       src/strlength.f90
+       src/output.f90
+       src/checkpoint.f90
+       src/writesuccess.f90
+       src/fparc.f90
+       src/gparc.f90
+       src/gwalls.f90
+       src/comprest.f90
+       src/comparegrad.f90
+       app/packmol.f90
+       src/polartocart.f90
+       src/resetboxes.f90
+       src/tobar.f90
+       src/setijk.f90
+       src/setibox.f90
+       src/restmol.f90
+       src/swaptype.f90
+       src/swaptypemod.f90
+       src/ahestetic.f90
+       src/heuristics.f90
+       src/flashsort.f90
+       src/jacobi.f90
+       src/random.f90
+       src/sizes.f90
+       src/usegencan.f90
+       src/compute_data.f90
+       src/flashmod.f90
+       src/computef.f90
+       src/computeg.f90
+       src/input.f90
 )
 
 # Installation directive

Makefile

@@ -14,12 +14,13 @@
 # If you want to compile with some specific fortran compiler, you must 
 # change the line below to the path of your fortran compiler. 
 #
-FORTRAN=$(FC)
+FORTRAN=/usr/bin/gfortran
 #
 # Change the flags of the compilation if you want:
 #
 FLAGS= -O3 --fast-math -march=native -funroll-loops
-
+SRCDIR= src
+MAINDIR= app 
 ###################################################################
 #                                                                 #
 # Generally no modifications are required after this.             #
@@ -114,85 +115,85 @@ devel : $(oall)
 #
 modules = exit_codes.o sizes.o compute_data.o usegencan.o input.o flashmod.o \
           swaptypemod.o ahestetic.o
-exit_codes.o : exit_codes.f90
-	@$(FORTRAN) $(FLAGS) -c exit_codes.f90
-sizes.o : sizes.f90 
-	@$(FORTRAN) $(FLAGS) -c sizes.f90
-compute_data.o : compute_data.f90 sizes.o
-	@$(FORTRAN) $(FLAGS) -c compute_data.f90
-input.o : input.f90 sizes.o 
-	@$(FORTRAN) $(FLAGS) -c input.f90
-flashmod.o : flashmod.f90 sizes.o 
-	@$(FORTRAN) $(FLAGS) -c flashmod.f90
-usegencan.o : usegencan.f90 sizes.o
-	@$(FORTRAN) $(FLAGS) -c usegencan.f90
-swaptypemod.o : swaptypemod.f90 
-	@$(FORTRAN) $(FLAGS) -c swaptypemod.f90
-ahestetic.o : ahestetic.f90 
-	@$(FORTRAN) $(FLAGS) -c ahestetic.f90
+exit_codes.o : $(SRCDIR)/exit_codes.f90
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/exit_codes.f90
+sizes.o : $(SRCDIR)/sizes.f90 
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/sizes.f90
+compute_data.o : $(SRCDIR)/compute_data.f90 sizes.o
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/compute_data.f90
+input.o : $(SRCDIR)/input.f90 sizes.o 
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/input.f90
+flashmod.o : $(SRCDIR)/flashmod.f90 sizes.o 
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/flashmod.f90
+usegencan.o : $(SRCDIR)/usegencan.f90 sizes.o
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/usegencan.f90
+swaptypemod.o : $(SRCDIR)/swaptypemod.f90 
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/swaptypemod.f90
+ahestetic.o : $(SRCDIR)/ahestetic.f90 
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/ahestetic.f90
 #
 # Code compiled only for all versions
 #
-cenmass.o : cenmass.f90 $(modules)
-	@$(FORTRAN) $(FLAGS) -c cenmass.f90
-initial.o : initial.f90 $(modules)
-	@$(FORTRAN) $(FLAGS) -c initial.f90
-title.o : title.f90 $(modules)
-	@$(FORTRAN) $(FLAGS) -c title.f90
-setsizes.o : setsizes.f90 $(modules)
-	@$(FORTRAN) $(FLAGS) -c setsizes.f90
-getinp.o : getinp.f90  $(modules)
-	@$(FORTRAN) $(FLAGS) -c getinp.f90
-strlength.o : strlength.f90  $(modules)
-	@$(FORTRAN) $(FLAGS) -c strlength.f90
-output.o : output.f90  $(modules)
-	@$(FORTRAN) $(FLAGS) -c output.f90
-checkpoint.o : checkpoint.f90  $(modules)
-	@$(FORTRAN) $(FLAGS) -c checkpoint.f90
-writesuccess.o : writesuccess.f90  $(modules)
-	@$(FORTRAN) $(FLAGS) -c writesuccess.f90
-fparc.o : fparc.f90 $(modules)
-	@$(FORTRAN) $(FLAGS) -c fparc.f90
-gparc.o : gparc.f90 $(modules)   
-	@$(FORTRAN) $(FLAGS) -c gparc.f90
-gwalls.o : gwalls.f90 $(modules)
-	@$(FORTRAN) $(FLAGS) -c gwalls.f90
-comprest.o : comprest.f90 $(modules)
-	@$(FORTRAN) $(FLAGS) -c comprest.f90
-comparegrad.o : comparegrad.f90 $(modules)
-	@$(FORTRAN) $(FLAGS) -c comparegrad.f90
-packmol.o : packmol.f90 $(modules)
-	@$(FORTRAN) $(FLAGS) -c packmol.f90
-polartocart.o : polartocart.f90 $(modules)   
-	@$(FORTRAN) $(FLAGS) -c polartocart.f90
-resetboxes.o : resetboxes.f90 $(modules)   
-	@$(FORTRAN) $(FLAGS) -c resetboxes.f90
-tobar.o : tobar.f90 $(modules)   
-	@$(FORTRAN) $(FLAGS) -c tobar.f90
-setijk.o : setijk.f90 $(modules)   
-	@$(FORTRAN) $(FLAGS) -c setijk.f90
-setibox.o : setibox.f90 $(modules)   
-	@$(FORTRAN) $(FLAGS) -c setibox.f90
-restmol.o : restmol.f90 $(modules)   
-	@$(FORTRAN) $(FLAGS) -c restmol.f90
-swaptype.o : swaptype.f90 $(modules)   
-	@$(FORTRAN) $(FLAGS) -c swaptype.f90
-heuristics.o : heuristics.f90 $(modules)   
-	@$(FORTRAN) $(FLAGS) -c heuristics.f90
-flashsort.o : flashsort.f90 $(modules)   
-	@$(FORTRAN) $(FLAGS) -c flashsort.f90
-jacobi.o : jacobi.f90
-	@$(FORTRAN) $(FLAGS) -c jacobi.f90
-pgencan.o : pgencan.f90 $(modules)
-	@$(FORTRAN) $(FLAGS) -c pgencan.f90
-gencan.o : gencan.f
-	@$(FORTRAN) $(GENCANFLAGS) -c gencan.f 
-random.o : random.f90 
-	@$(FORTRAN) $(FLAGS) -c random.f90
-computef.o : computef.f90 $(modules)   
-	@$(FORTRAN) $(FLAGS) -c computef.f90
-computeg.o : computeg.f90 $(modules)   
-	@$(FORTRAN) $(FLAGS) -c computeg.f90
+cenmass.o : $(SRCDIR)/cenmass.f90 $(modules)
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/cenmass.f90
+initial.o : $(SRCDIR)/initial.f90 $(modules)
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/initial.f90
+title.o : $(SRCDIR)/title.f90 $(modules)
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/title.f90
+setsizes.o : $(SRCDIR)/setsizes.f90 $(modules)
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/setsizes.f90
+getinp.o : $(SRCDIR)/getinp.f90  $(modules)
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/getinp.f90
+strlength.o : $(SRCDIR)/strlength.f90  $(modules)
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/strlength.f90
+output.o : $(SRCDIR)/output.f90  $(modules)
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/output.f90
+checkpoint.o : $(SRCDIR)/checkpoint.f90  $(modules)
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/checkpoint.f90
+writesuccess.o : $(SRCDIR)/writesuccess.f90  $(modules)
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/writesuccess.f90
+fparc.o : $(SRCDIR)/fparc.f90 $(modules)
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/fparc.f90
+gparc.o : $(SRCDIR)/gparc.f90 $(modules)   
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/gparc.f90
+gwalls.o : $(SRCDIR)/gwalls.f90 $(modules)
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/gwalls.f90
+comprest.o : $(SRCDIR)/comprest.f90 $(modules)
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/comprest.f90
+comparegrad.o : $(SRCDIR)/comparegrad.f90 $(modules)
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/comparegrad.f90
+packmol.o : app/packmol.f90 $(modules)
+	@$(FORTRAN) $(FLAGS) -c app/packmol.f90
+polartocart.o : $(SRCDIR)/polartocart.f90 $(modules)   
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/polartocart.f90
+resetboxes.o : $(SRCDIR)/resetboxes.f90 $(modules)   
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/resetboxes.f90
+tobar.o : $(SRCDIR)/tobar.f90 $(modules)   
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/tobar.f90
+setijk.o : $(SRCDIR)/setijk.f90 $(modules)   
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/setijk.f90
+setibox.o : $(SRCDIR)/setibox.f90 $(modules)   
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/setibox.f90
+restmol.o : $(SRCDIR)/restmol.f90 $(modules)   
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/restmol.f90
+swaptype.o : $(SRCDIR)/swaptype.f90 $(modules)   
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/swaptype.f90
+heuristics.o : $(SRCDIR)/heuristics.f90 $(modules)   
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/heuristics.f90
+flashsort.o : $(SRCDIR)/flashsort.f90 $(modules)   
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/flashsort.f90
+jacobi.o : $(SRCDIR)/jacobi.f90
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/jacobi.f90
+pgencan.o : $(SRCDIR)/pgencan.f90 $(modules)
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/pgencan.f90
+gencan.o : $(SRCDIR)/gencan.f
+	@$(FORTRAN) $(GENCANFLAGS) -c $(SRCDIR)/gencan.f 
+random.o : $(SRCDIR)/random.f90 
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/random.f90
+computef.o : $(SRCDIR)/computef.f90 $(modules)   
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/computef.f90
+computeg.o : $(SRCDIR)/computeg.f90 $(modules)   
+	@$(FORTRAN) $(FLAGS) -c $(SRCDIR)/computeg.f90
 #
 # Clean build files
 #

fpm.toml

@@ -0,0 +1,19 @@
+name = "packmol"
+version = "0.1.0"
+license = "license"
+author = ""
+maintainer = ""
+copyright = ""
+
+[build]
+auto-executables = true
+auto-tests = true
+auto-examples = true
+
+[[executable]]
+name = "packmol"
+source-dir = "app"
+main = "packmol.f90"
+
+[install]
+library = false