diff --git a/.gitignore b/.gitignore new file mode 100644 index 00000000..b25c15b8 --- /dev/null +++ b/.gitignore @@ -0,0 +1 @@ +*~ diff --git a/Makefile b/Makefile index 560509aa..d2fb975c 100644 --- a/Makefile +++ b/Makefile @@ -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} $? endif diff --git a/clustering.f95 b/clustering.F90 similarity index 100% rename from clustering.f95 rename to clustering.F90 diff --git a/descriptors.f95 b/descriptors.F90 similarity index 100% rename from descriptors.f95 rename to descriptors.F90 diff --git a/descriptors_wrapper.f95 b/descriptors_wrapper.F90 similarity index 100% rename from descriptors_wrapper.f95 rename to descriptors_wrapper.F90 diff --git a/find_water_triplets_noncommercial.f95 b/find_water_triplets_noncommercial.F90 similarity index 100% rename from find_water_triplets_noncommercial.f95 rename to find_water_triplets_noncommercial.F90 diff --git a/gap_fit.f95 b/gap_fit.F90 similarity index 100% rename from gap_fit.f95 rename to gap_fit.F90 diff --git a/gap_fit_module.f95 b/gap_fit_module.F90 similarity index 99% rename from gap_fit_module.f95 rename to gap_fit_module.F90 index 3a6349b9..b4834e15 100644 --- a/gap_fit_module.f95 +++ b/gap_fit_module.F90 @@ -1600,7 +1600,7 @@ subroutine gap_fit_print_xml(this,filename,sparseX_separate_file) call date_and_time(values=values) ! Get totally unique label for GAP. This will be used at various places. - write(gp_label,'("GAP_"7(i0,"_")i0)') values + write(gp_label,'("GAP_",7(i0,"_"),i0)') values ! Unique temporary file gp_tmp_file = 'tmp_'//trim(gp_label)//'.xml' diff --git a/gapversion b/gapversion index 4edc491c..502cef8a 100755 --- a/gapversion +++ b/gapversion @@ -4,10 +4,10 @@ # of file (or the file GAP_VERSION if it exists). The gapversion # is the UNIX timestap of the most recently changed file. -GAP_FILES="descriptors.f95 descriptors_wrapper.f95 \ - gp_predict.f95 \ - clustering.f95 gp_fit.f95 \ - gap_fit_module.f95 gap_fit.f95" +GAP_FILES="descriptors.F90 descriptors_wrapper.F90 \ + gp_predict.F90 \ + clustering.F90 gp_fit.F90 \ + gap_fit_module.F90 gap_fit.F90" GAP_ROOT=$(dirname "$0") diff --git a/gp_fit.f95 b/gp_fit.F90 similarity index 100% rename from gp_fit.f95 rename to gp_fit.F90 diff --git a/gp_predict.f95 b/gp_predict.F90 similarity index 100% rename from gp_predict.f95 rename to gp_predict.F90 diff --git a/make_permutations_noncommercial_v2.f95 b/make_permutations_noncommercial_v2.F90 similarity index 100% rename from make_permutations_noncommercial_v2.f95 rename to make_permutations_noncommercial_v2.F90 diff --git a/meson.build b/meson.build new file mode 100644 index 00000000..66e39f8a --- /dev/null +++ b/meson.build @@ -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'], + )