Index: head/science/nwchem/Makefile =================================================================== --- head/science/nwchem/Makefile (revision 518259) +++ head/science/nwchem/Makefile (revision 518260) @@ -1,60 +1,61 @@ # $FreeBSD$ PORTNAME= nwchem -PORTVERSION= 6.8.1.20190820 +DISTVERSIONPREFIX= v +DISTVERSION= 7.0.0 +DISTVERSIONSUFFIX= -beta1 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= High-performance computational chemistry software LICENSE= ECL20 LICENSE_NAME= Educational Community License (ECL) 2.0 LICENSE_FILE= ${WRKSRC}/../LICENSE.TXT LICENSE_PERMS= dist-mirror dist-sell pkg-mirror pkg-sell auto-accept BUILD_DEPENDS= bash:shells/bash LIB_DEPENDS= libblas.so:math/blas \ libga.so:devel/ga \ libmpich.so:net/mpich RUN_DEPENDS= nwchem-data>0:science/nwchem-data USES= fortran gmake perl5 shebangfix SHEBANG_FILES= ../contrib/distro-tools/build_* ../contrib/add_* config/64_to_32 SHEBANG_GLOB= *.sh USE_GITHUB= yes GH_ACCOUNT= nwchemgit -GH_TAGNAME= master-oct22_2018-351-g2450e37ef USE_PERL5= build MAKEFILE= GNUmakefile ARCH_64BIT= ${ARCH:C/.*64.*/64/:S/${ARCH}//} MAKE_ENV= NWCHEM_TOP=${WRKSRC}/.. NWCHEM_MODULES=all NWCHEM_LONG_PATHS=Y NWCHEM_TARGET=LINUX${ARCH_64BIT} USE_MPI=Y USE_INTERNALBLAS=Y EXTERNAL_GA_PATH=${LOCALBASE} \ BLAS_SIZE=4 USE_64TO32=y SUB_FILES= nwchemrc WRKSRC_SUBDIR= src BINARY_ALIAS= gcc=${CC} gfortran=gfortran${GCC_DEFAULT} PLIST_FILES= bin/nwchem etc/nwchemrc post-extract: @${RM} ${WRKSRC}/atomscf/src.orig post-patch: @${REINPLACE_CMD} 's|nwchrc="/etc/nwchemrc"|nwchrc="${PREFIX}/etc/nwchemrc"|' ${WRKSRC}/util/util_nwchemrc.F pre-build: @cd ${WRKSRC} && \ ${SETENV} ${MAKE_ENV} ${MAKE_CMD} nwchem_config && \ ${SETENV} ${MAKE_ENV} ${MAKE_CMD} 64_to_32 do-install: ${INSTALL_DATA} ${WRKDIR}/nwchemrc ${STAGEDIR}${PREFIX}/etc/nwchemrc ${INSTALL_PROGRAM} ${WRKSRC}/../bin/LINUX${ARCH_64BIT}/${PORTNAME} ${STAGEDIR}${PREFIX}/bin/${PORTNAME} do-test: @cd ${WRKSRC}/../QA && NWCHEM_TOP=${WRKSRC}/.. NWCHEM_TARGET=LINUX64 ./doqmtests.mpi .include Index: head/science/nwchem/distinfo =================================================================== --- head/science/nwchem/distinfo (revision 518259) +++ head/science/nwchem/distinfo (revision 518260) @@ -1,3 +1,3 @@ -TIMESTAMP = 1566362064 -SHA256 (nwchemgit-nwchem-6.8.1.20190820-master-oct22_2018-351-g2450e37ef_GH0.tar.gz) = b2b42ec5b17f232eb22a311bb99365dfb535553564a009a9ee382be731229fc4 -SIZE (nwchemgit-nwchem-6.8.1.20190820-master-oct22_2018-351-g2450e37ef_GH0.tar.gz) = 187981918 +TIMESTAMP = 1574526677 +SHA256 (nwchemgit-nwchem-v7.0.0-beta1_GH0.tar.gz) = 46f2091db8be60c12fc22685fde3538d81a2067775e20bc8337e48994427ff72 +SIZE (nwchemgit-nwchem-v7.0.0-beta1_GH0.tar.gz) = 189380460 Index: head/science/nwchem/files/patch-config_makefile.h =================================================================== --- head/science/nwchem/files/patch-config_makefile.h (revision 518259) +++ head/science/nwchem/files/patch-config_makefile.h (revision 518260) @@ -1,14 +1,47 @@ ---- config/makefile.h.orig 2018-10-01 05:39:33 UTC +--- config/makefile.h.orig 2019-11-23 16:35:56 UTC +++ config/makefile.h -@@ -1758,9 +1758,9 @@ endif - ifeq ($(USE_FLANG),1) - GNU_GE_4_6=true +@@ -988,9 +988,9 @@ ifeq ($(TARGET),MACX) + FDEBUG = -O0 -g + FOPTIMIZE = -O2 -ffast-math -Wuninitialized + DEFINES += -DGFORTRAN +- GNUMAJOR=$(shell $(_FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-) ++ GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-) + ifdef GNUMAJOR +- GNUMINOR=$(shell $(_FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24) ++ GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24) + GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) + GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true) + GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true) +@@ -1156,9 +1156,9 @@ endif + # + FOPTIMIZE+= -funroll-all-loops -mtune=native + FVECTORIZE=-O3 -ffast-math -mtune=native -mfpmath=sse -msse3 -ftree-vectorize -ftree-vectorizer-verbose=1 -fprefetch-loop-arrays -funroll-all-loops +- GNUMAJOR=$(shell $(_FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-) ++ GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-) + ifneq ($(strip $(GNUMAJOR)),) +- GNUMINOR=$(shell $(_FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24) ++ GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24) + GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) + GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true) + GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true) +@@ -1339,7 +1339,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CY + FOPTIONS = # -Wextra -Wunused + FOPTIMIZE += -ffast-math -Wuninitialized + DEFINES += -DGFORTRAN +- GNUMAJOR=$(shell $(_FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-) ++ GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-) + ifdef GNUMAJOR + GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24) + GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) +@@ -1768,9 +1768,9 @@ endif + CFLAGS_FORGA = -mcmodel=medium + FFLAGS_FORGA = -mcmodel=medium else -- GNUMAJOR=$(shell $(_FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18) -+ GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18) +- GNUMAJOR=$(shell $(_FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-) ++ GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-) ifdef GNUMAJOR - GNUMINOR=$(shell $(_FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24) + GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24) GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true) endif