Fix meson build configuration for GAP #93

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jameskermode wants to merge 8 commits into main from mesonify-fixes

.gitignore

Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		*~

Makefile

            
                      Original file line number
                      Diff line number
                      Diff line change
                  
    @@ -33,7 +33,7 @@
  
    #! HND X

    #! HND XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX

    CUSTOM_F95FLAGS += -frealloc-lhs

    CUSTOM_F90FLAGS += -frealloc-lhs

    ifeq (${QUIP_ARCH},)

      include Makefile.arch

    @@ -46,34 +46,34 @@ include Makefile.rules
  
    ifeq (${HAVE_DESCRIPTORS_NONCOMMERCIAL},1)

      DEFINES += -DDESCRIPTORS_NONCOMMERCIAL

      GAP1_F95_FILES = make_permutations_noncommercial_v2

      GAP1_F90_FILES = make_permutations_noncommercial_v2

    else

      GAP1_F95_FILES = 

      GAP1_F90_FILES = 

    endif

    SOAP_TURBO_F95_FILES = soap_turbo_functions soap_turbo_radial soap_turbo_angular soap_turbo_compress soap_turbo

    SOAP_TURBO_F95_SOURCES =  ${addsuffix .f90, ${SOAP_TURBO_F95_FILES}}

    SOAP_TURBO_F95_OBJS =  ${addsuffix .o, ${SOAP_TURBO_F95_FILES}}

    SOAP_TURBO_F90_FILES = soap_turbo_functions soap_turbo_radial soap_turbo_angular soap_turbo_compress soap_turbo

    SOAP_TURBO_F90_SOURCES =  ${addsuffix .f90, ${SOAP_TURBO_F90_FILES}}

    SOAP_TURBO_F90_OBJS =  ${addsuffix .o, ${SOAP_TURBO_F90_FILES}}

    GAP1_F95_FILES += find_water_triplets_noncommercial descriptors gp_predict descriptors_wrapper clustering 

    GAP1_F95_SOURCES = ${addsuffix .f95, ${GAP1_F95_FILES}}

    GAP1_F95_OBJS = ${addsuffix .o, ${GAP1_F95_FILES}}

    GAP1_F90_FILES += find_water_triplets_noncommercial descriptors gp_predict descriptors_wrapper clustering 

    GAP1_F90_SOURCES = ${addsuffix .F90, ${GAP1_F90_FILES}}

    GAP1_F90_OBJS = ${addsuffix .o, ${GAP1_F90_FILES}}

    GAP2_F95_FILES = gp_fit gap_fit_module 

    GAP2_F95_SOURCES = ${addsuffix .f95, ${GAP2_F95_FILES}}

    GAP2_F95_OBJS = ${addsuffix .o, ${GAP2_F95_FILES}}

    GAP2_F90_FILES = gp_fit gap_fit_module 

    GAP2_F90_SOURCES = ${addsuffix .F90, ${GAP2_F90_FILES}}

    GAP2_F90_OBJS = ${addsuffix .o, ${GAP2_F90_FILES}}

    default: ${GAP_LIBFILE}

    ifeq (${USE_MAKEDEP},1)

    GAP1_F95_FPP_FILES = ${addsuffix .fpp, ${GAP1_F95_FILES}}

    GAP2_F95_FPP_FILES = ${addsuffix .fpp, ${GAP2_F95_FILES}}

    GAP1.depend: ${GAP1_F95_FPP_FILES}

    	${SCRIPT_PATH}/${MAKEDEP} ${MAKEDEP_ARGS} -- ${addprefix ../../src/GAP/,${GAP1_F95_SOURCES}} > GAP1.depend

    GAP2.depend: ${GAP2_F95_FPP_FILES} ${GAP1_F95_FPP_FILES}

    	${SCRIPT_PATH}/${MAKEDEP} ${MAKEDEP_ARGS} -- ${addprefix ../../src/GAP/,${GAP2_F95_SOURCES}} > GAP2.depend

    GAP1_F90_FPP_FILES = ${addsuffix .fpp, ${GAP1_F90_FILES}}

    GAP2_F90_FPP_FILES = ${addsuffix .fpp, ${GAP2_F90_FILES}}

    GAP1.depend: ${GAP1_F90_FPP_FILES}

    	${SCRIPT_PATH}/${MAKEDEP} ${MAKEDEP_ARGS} -- ${addprefix ../../src/GAP/,${GAP1_F90_SOURCES}} > GAP1.depend

    GAP2.depend: ${GAP2_F90_FPP_FILES} ${GAP1_F90_FPP_FILES}

    	${SCRIPT_PATH}/${MAKEDEP} ${MAKEDEP_ARGS} -- ${addprefix ../../src/GAP/,${GAP2_F90_SOURCES}} > GAP2.depend

    -include GAP1.depend

    -include GAP2.depend

    @@ -93,21 +93,21 @@ LIBFILES = libatoms.a ${GAP_LIBFILE} libquip_core.a libquiputils.a
  
    Programs: ${PROGRAMS} 

    	#cp ${QUIP_ROOT}/src/GAP/teach_sparse .

    ${PROGRAMS}: % : ${LIBFILES} ${GAP2_F95_OBJS} ${GAPFIT_LIBFILE}  %.o

    	$(LINKER) $(LINKFLAGS) -o $@ ${F95OPTS} $@.o ${GAPFIT_LIBFILE} ${LIBS} ${LINKOPTS}

    ${PROGRAMS}: % : ${LIBFILES} ${GAP2_F90_OBJS} ${GAPFIT_LIBFILE}  %.o

    	$(LINKER) $(LINKFLAGS) -o $@ ${F90OPTS} $@.o ${GAPFIT_LIBFILE} ${LIBS} ${LINKOPTS}

    ${GAP_LIBFILE}: ${SOAP_TURBO_F95_OBJS}  ${GAP1_F95_OBJS}

    ${GAP_LIBFILE}: ${SOAP_TURBO_F90_OBJS}  ${GAP1_F90_OBJS}

    ifneq (${LIBTOOL},)

    	${LIBTOOL} -o ${GAP_LIBFILE}  ${SOAP_TURBO_F95_OBJS} ${GAP1_F95_OBJS}

    	${LIBTOOL} -o ${GAP_LIBFILE}  ${SOAP_TURBO_F90_OBJS} ${GAP1_F90_OBJS}

    else

    	${AR} ${AR_ADD} ${GAP_LIBFILE} $?

    endif

    ${GAPFIT_LIBFILE}: ${GAP2_F95_OBJS}

    ${GAPFIT_LIBFILE}: ${GAP2_F90_OBJS}

    ifneq (${LIBTOOL},)

    	${LIBTOOL} -o ${GAPFIT_LIBFILE} ${GAP2_F95_OBJS}

    	${LIBTOOL} -o ${GAPFIT_LIBFILE} ${GAP2_F90_OBJS}

    else

    	${AR} ${AR_ADD} ${GAPFIT_LIBFILE} $?

    endif

0 clustering.f95 → clustering.F90

File renamed without changes.

0 descriptors.f95 → descriptors.F90

File renamed without changes.

0 descriptors_wrapper.f95 → descriptors_wrapper.F90

File renamed without changes.

0 find_water_triplets_noncommercial.f95 → find_water_triplets_noncommercial.F90

File renamed without changes.

0 gap_fit.f95 → gap_fit.F90

File renamed without changes.

gap_fit_module.f95 → gap_fit_module.F90

-Original file line number
+Diff line change
@@ Expand Up @@
          call date_and_time(values=values)
          ! Get totally unique label for GAP. This will be used at various places.
-         write(gp_label,'("GAP_"7(i0,"_")i0)') values
+         write(gp_label,'("GAP_",7(i0,"_"),i0)') values
          ! Unique temporary file
          gp_tmp_file = 'tmp_'//trim(gp_label)//'.xml'
@@ Expand Down @@

gapversion

            
                      Original file line number
                      Diff line number
                      Diff line change
                  
    @@ -4,10 +4,10 @@
  
    # of file (or the file GAP_VERSION if it exists). The gapversion

    # is the UNIX timestap of the most recently changed file.

    GAP_FILES="descriptors.f95 descriptors_wrapper.f95 \

      gp_predict.f95 \

      clustering.f95 gp_fit.f95 \

      gap_fit_module.f95 gap_fit.f95"

    GAP_FILES="descriptors.F90 descriptors_wrapper.F90 \

      gp_predict.F90 \

      clustering.F90 gp_fit.F90 \

      gap_fit_module.F90 gap_fit.F90"

    GAP_ROOT=$(dirname "$0")

0 gp_fit.f95 → gp_fit.F90

File renamed without changes.

0 gp_predict.f95 → gp_predict.F90

File renamed without changes.

0 make_permutations_noncommercial_v2.f95 → make_permutations_noncommercial_v2.F90

File renamed without changes.

meson.build

-Original file line number
+Diff line change
@@ -0,0 +1,24 @@
+    GAP_F90_sources = [
+      'clustering.F90',
+      'descriptors.F90',
+      'descriptors_wrapper.F90',
+      'find_water_triplets_noncommercial.F90',
+      'gp_fit.F90',
+      'gp_predict.F90',
+      'make_permutations_noncommercial_v2.F90',
+      'soap_turbo.f90',
+      'soap_turbo_angular.f90',
+      'soap_turbo_compress.f90',
+      'soap_turbo_functions.f90',
+      'soap_turbo_radial.f90',
+    ]
+    GAP = library('GAP',
+      GAP_F90_sources,
+      dependencies: [
+        blas_dep,
+        mpi_dep,
+        ],
+      link_with : [libAtoms,fox],
+      link_args: ['-lgomp'],
+      )

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