Update to revision 1.0.7. Updates to the makefile and fixing compilation issues. See HISTORY.md.

Author: wsmorgan

HISTORY.md

@@ -1,5 +1,27 @@
 # Revision History for `enumlib`
 
+## Revision 1.0.7
+
+- Removed makestructin.x from the makefile since it's driver is no
+  longer part of the repository.
+
+- Swapped the order of fname in the calling interface of
+  read_struct_enum_out in io_utils.f90 so that it appears last in the
+  list as discussed is issue #33.
+
+- Changed f2name in compare_two_enum_file.f90 so that it is
+  allocatable as discussed in issue #33.
+
+- Rewrote the driver so that it will compile the symlib and polya
+  depenencies when it compiles enumlib.
+
+- Removed the 'use io_utils' from
+  aux_src/convert_structures_to_enumform.f90 as mentioned in issue
+  #37. The convert_structures_to_enumform.x executable now compiles.
+
+- Fixed the maxLabLength in makePerovStr.f90 to be 100. Also fixed the
+  call to reduce_to_shortest_basis as described in issue #38. 
+
 ## Revision 1.0.6
 
 - The maximum allowed binomial, max_binomial in

aux_src/compare_two_enum_files.f90

@@ -8,7 +8,8 @@ program compare_two_struct_enum
 use io_utils
 use derivative_structure_generator
 implicit none
-character(800) f1name, title, f2name, dummy
+character(800) f1name, title, dummy
+character(len=:), allocatable :: f2name
 real(dp), dimension(3,3) :: pLV1, pLV2
 integer, dimension(3,3,1):: L, SNF
 real(dp), pointer :: dset1(:,:), dset2(:,:), sLVlist(:,:,:)
@@ -45,7 +46,7 @@ program compare_two_struct_enum
 call read_struct_enum_out_oldstyle(title,LatDim1,pLV1,nD1,dset1,k,eq,Nmin,Nmax,eps,full,dLabel,digit,f1name,crange)
 !call read_struct_enum_out(title,LatDim2,pLV2,nD2,dset2,k,eq,Nmin,Nmax,eps,full,pLabel,digit,f2name,crange,conc_check)
 !write(*,'("Read file ",a80)') f1name
-call read_struct_enum_out(title,LatDim2,pLV2,nD2,dset2,k,eq,Nmin,Nmax,eps,full,dLabel,digit,f2name,crange)
+call read_struct_enum_out(title,LatDim2,pLV2,nD2,dset2,k,eq,Nmin,Nmax,eps,full,dLabel,digit,crange,f2name)
 !!print *,"latdim1",latdim1,"latdim2"
 !!if (LatDim1/=LatDim2) stop "Bulk/surf modes are not the same in the input files"
 if (.not. equal(pLV2,pLV1,eps)) stop "Parent lattice vectors are not equivalent"

aux_src/convert_structures_to_enumformat.f90

@@ -563,11 +563,9 @@ MODULE ce_types
 !! file to enumformat with the help of lat.in the main concept is
 !! taken from find_structure_in_list. </summary>
 program convert_structures_to_enumformat
-!use num_types
 use enumeration_utilities
 use ce_types
 use vector_matrix_utilities
-use io_utils
 use symmetry
 implicit none
 

aux_src/makePerovStr.f90

@@ -4,9 +4,10 @@
 PROGRAM makeStr
 use num_types
 use vector_matrix_utilities
+use cwrapper
 implicit none
 character(80) fname, title, strname, strNstring
-character(maxLabLength) :: labeling
+character(100) :: labeling
 integer ioerr, iline, z1, z2, z3, ic, i, ilab, pgOps, nD, hnfN, iFace
 integer k, strN, sizeN, nAt, diag(3), a,b,c,d,e,f, HNF(3,3), L(3,3)
 real(dp) :: p(3,3), sLV(3,3), Sinv(3,3), sLVorig(3,3), eps, v(3), Binv(3,3), sLVinv(3,3), face(3,3)
@@ -94,7 +95,7 @@ PROGRAM makeStr
 write(12,'("scale factor")')
 ! Make "nice" superlattice vectors (maximally orthogonal, Minkowski reduced)
 sLVorig = matmul(p,HNF)
-call reduce_to_shortest_basis(sLVorig,sLV,eps)
+call aflow_reduce_to_shortest_basis(sLVorig,sLV,eps)
 call matrix_inverse(sLV,sLVinv)
 do i = 1,3
    write(12,'(3f12.8)') sLV(:,i)

src/Makefile

@@ -67,58 +67,57 @@ endif
 
 SRC = sorting.f90 enumeration_types.f90 io_utils.f90 arrow_related.f90 tree_class.f90 \
       labeling_related.f90 \
-      derivative_structure_generator.f90 enumeration_utilities.f90  #\
-      #kgrid_utilities.f90 cwrapper.f90
+      derivative_structure_generator.f90 enumeration_utilities.f90
 
-OBJS = ${SRC:.f90=.o}
+OBJS = ${SRC:.f90=.o} 
 LIBS =  $(LBD1)/libcomparestructs.a $(LBD1)/libutils.a $(LBD1)/libsym.a \
          $(LBD1)/librational.a $(LBD1)/libcombinatorics.a $(LBD2)/libpolya.a
 VPATH:= ../aux_src: ../src 
 
 .SUFFIXES :  
 .SUFFIXES :  .f .f90 .f95 .o
 
+pre_comp:
+	+$(MAKE) -C ../symlib/src
+	+$(MAKE) -C ../polya/fortran
 
 libenum.a: ${OBJS}
 	ar ru $@ $?
 	ranlib  $@
 
 all: libenum.a enum.x find_structure_in_list.x 2Dplot.x makestr.x compare_enum_files.x polya.x
 
-enum.x: ${OBJS} driver.o
+enum.x: pre_comp ${OBJS} driver.o
 	${F90} ${LDFLAGS} -o $@ ${OBJS} driver.o ${LIBS}
 
-polya.x: ${OBJS} driver_polya.o
+polya.x: pre_comp ${OBJS} driver_polya.o
 	${F90} ${LDFLAGS} -o $@ ${OBJS} driver_polya.o ${LIBS}
 
 #HNF_counter.x: ${OBJS} HNF_counter.o
 #	${F90} ${LDFLAGS} -o $@ kgrid_utilities.o HNF_counter.o libenum.a ${#LIBS}
 
-2Dplot.x: make2Dplot.o splot.o
+2Dplot.x: pre_comp make2Dplot.o splot.o
 	${F90} ${LDFLAGS} -o $@ splot.o make2Dplot.o ${LIBS}
 
-makestr.x: makeStr.o
+makestr.x: pre_comp libenum.a makeStr.o
 	${F90} ${LDFLAGS} -o $@ makeStr.o libenum.a ${LIBS} 
 
-find_structure_in_list.x: ${OBJS} find_structure_in_list.o
+find_structure_in_list.x: pre_comp ${OBJS} find_structure_in_list.o
 	${F90} ${LDFLAGS} -o $@ enumeration_utilities.o find_structure_in_list.o libenum.a ${LIBS}
 
-convert_structures_to_enumformat.x: ${OBJS} convert_structures_to_enumformat.o
-	${F90} ${LDFLAGS} -o $@  enumeration_utilities.o convert_structures_to_enumformat.o libenum.a ${LIBS}
+convert_structures_to_enumformat.x: pre_comp ${OBJS} convert_structures_to_enumformat.o
+	${F90} ${LDFLAGS} -o $@ convert_structures_to_enumformat.o libenum.a ${LIBS}
 
-makestr.2d: makeStr2d.o
+makestr.2d: pre_comp makeStr2d.o
 	${F90} ${LDFLAGS} -o $@ makeStr2d.o libenum.a ${LIBS} 
 
-makeperovstr.x: makePerovStr.o
-	${F90} ${LDFLAGS} -o $@ makePerovStr.o ${LIBS}
+makeperovstr.x: pre_comp cwrapper.o makePerovStr.o
+	${F90} ${LDFLAGS} -o $@ cwrapper.o makePerovStr.o ${LIBS}
 
-makestructin.x: makeStrIn.o
-	${F90} ${LDFLAGS} -o $@ makeStrIn.o libenum.a ${LIBS}
+randReduceTest.x: pre_comp cwrapper.o random_lattice_driver.o
+	${F90} ${LDFLAGS} -o $@ cwrapper.o random_lattice_driver.o libenum.a ${LIBS}
 
-randReduceTest.x: random_lattice_driver.o
-	${F90} ${LDFLAGS} -o $@ random_lattice_driver.o libenum.a ${LIBS}
-
-compare_enum_files.x:  compare_two_enum_files.o
+compare_enum_files.x: pre_comp compare_two_enum_files.o
 	${F90} ${LDFLAGS} -o $@ compare_two_enum_files.o libenum.a ${LIBS}
 
 .f95.o : 
@@ -131,8 +130,12 @@ compare_enum_files.x:  compare_two_enum_files.o
 
 
 CLEAN  = *.o *.mod *.a *.x svn-commit.*
-clean : 
+clean :
+	+$(MAKE) clean -C ../symlib/src
+	+$(MAKE) clean -C ../polya/fortran
 	rm -f ${CLEAN}
 clobber : 
+	+$(MAKE) clobber -C ../symlib/src
+	+$(MAKE) clobber -C ../polya/fortran
 	rm -f  ${CLEAN}  *~ \#*
 	make

src/io_utils.f90

@@ -30,7 +30,7 @@ MODULE io_utils
   !!<parameter name="digit"></parameter>
   !!<parameter name="fname" regular="true"></parameter>
   !!<parameter name="cRange"></parameter>
-  subroutine read_struct_enum_out(title,LatDim,pLV,nD,d,k,eq,Nmin,Nmax,eps,full,label,digit,fname,cRange)
+  subroutine read_struct_enum_out(title,LatDim,pLV,nD,d,k,eq,Nmin,Nmax,eps,full,label,digit,cRange,fname)
 
     character(80) :: title, pLatTyp, fullpart
     character(len=:), allocatable, optional :: fname