Index: head/science/namd/Makefile =================================================================== --- head/science/namd/Makefile (revision 479267) +++ head/science/namd/Makefile (revision 479268) @@ -1,81 +1,78 @@ # $FreeBSD$ PORTNAME= namd -DISTVERSION= 2-12-211 -DISTVERSIONSUFFIX= -gfdf7ea56 +DISTVERSION= 2.12 CATEGORIES= science +DISTNAME= ${PORTNAME:tu}_${DISTVERSION}_Source MAINTAINER= yuri@FreeBSD.org COMMENT= Computer software for molecular dynamics simulation LICENSE= NAMD_MOLECULAR_DYNAMICS_LICENSE LICENSE_NAME= NAMD Molecular Dynamics Software LICENSE_FILE= ${WRKSRC}/license.txt LICENSE_PERMS= no-auto-accept no-dist-mirror no-pkg-mirror # No redistribution is allowed. ONLY_FOR_ARCHS= amd64 i386 ONLY_FOR_ARCHS_REASON= Not clear if it can be built on other architectures BROKEN_i386= need to fix the fft library handling -FETCH_DEPENDS= git:devel/git BUILD_DEPENDS= bash:shells/bash \ ${LOCALBASE}/include/fftw3.h:math/fftw3 LIB_DEPENDS= libck.so:net/charm \ libfftw3f.so:math/fftw3-float USES= fortran gmake localbase:ldflags python:build shebangfix tcl SHEBANG_FILES= config GIT_URL= https://charm.cs.illinois.edu/gerrit/namd.git ARCH_STR= Linux-${ARCH:S/amd64/x86_64/:S/i386/x86/}-g++ ARCH_STR_CHARM= linux${ARCH:S/amd64/64/:S/i386/32/} PATCH_WRKSRC= ${WRKSRC} BUILD_WRKSRC= ${WRKSRC}/${ARCH_STR} CFLAGS+= -D_NO_MALLOC_H -D_NO_ALLOCA_H CXXFLAGS+= -D_NO_MALLOC_H -D_NO_ALLOCA_H BINARY_ALIAS= gcc=${CC} g++=${CXX} PLIST_FILES= bin/flipbinpdb \ bin/flipdcd \ bin/namd2 \ bin/psfgen \ bin/sortreplicas local-makesum: # Workaround: the generic 'make makesum' is broken when custom do-fetch is defined: it calls ${SCRIPTSDIR}/do-fetch.sh. @${MAKE} distclean fetch makesum do-fetch: - @if [ "${FORCE_FETCH_ALL}" = "true" ] || ! [ -f "${DISTDIR}/${DIST_SUBDIR}/${DISTNAME}${EXTRACT_SUFX}" ]; then \ - ${MKDIR} ${DISTDIR}/${DIST_SUBDIR} && \ - cd ${DISTDIR}/${DIST_SUBDIR} && \ - git clone -q ${GIT_URL} ${PORTNAME}-${DISTVERSIONFULL} && \ - (cd ${PORTNAME}-${DISTVERSIONFULL} && git reset -q --hard ${DISTVERSIONFULL} && ${RM} -r .git) && \ - ${FIND} ${PORTNAME}-${DISTVERSIONFULL} -and -exec ${TOUCH} -h -d 1970-01-01T00:00:00Z {} \; && \ - ${FIND} ${PORTNAME}-${DISTVERSIONFULL} -print0 | LC_ALL=C ${SORT} -z | \ - ${TAR} czf ${PORTNAME}-${DISTVERSIONFULL}${EXTRACT_SUFX} --format=bsdtar --uid 0 --gid 0 --options gzip:!timestamp --no-recursion --null -T - && \ - ${RM} -r ${PORTNAME}-${DISTVERSIONFULL}; \ + @if ! [ -f "${DISTDIR}/${DISTFILES}" ]; then \ + ${ECHO} "(!!)"; \ + ${ECHO} "(!!) Please download the release tarball of the version ${DISTVERSION} (${DISTFILES})"; \ + ${ECHO} "(!!) from https://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=NAMD,"; \ + ${ECHO} "(!!) put it into ${DISTDIR}, and run 'make' again."; \ + ${ECHO} "(!!)"; \ + ${FALSE}; \ fi do-configure: @cd ${WRKSRC} && ${ECHO} "CHARMBASE=${LOCALBASE}" > Make.config @cd ${WRKSRC} && ./config ${ARCH_STR} --charm-arch multicore-${ARCH_STR_CHARM} ${ARCH:S/amd64/--with-fftw3/:S/${ARCH}//} @${REINPLACE_CMD} 's|CHARMBASE = .*|CHARMBASE = ${LOCALBASE}|' ${WRKSRC}/Make.charm @${REINPLACE_CMD} '\ s|FFTDIR=.*|FFTDIR=${LOCALBASE}|; \ s|-lsfftw|-lfft3f|; \ s|-lsrfftw|-lrfft3f|; \ s|TCLDIR=.*|TCLDIR=${LOCALBASE}/include/tcl8.6|; \ s|TCLINCL=.*|TCLINCL=-I${LOCALBASE}/include/tcl8.6|; \ s|TCLLIB=.*|TCLLIB=-L${LOCALBASE}/lib -ltcl86 -lpthread|' \ ${WRKSRC}/arch/Linux* do-install: .for e in namd2 flipbinpdb flipdcd psfgen sortreplicas ${INSTALL_PROGRAM} ${BUILD_WRKSRC}/${e} ${STAGEDIR}${PREFIX}/bin .endfor .include Index: head/science/namd/distinfo =================================================================== --- head/science/namd/distinfo (revision 479267) +++ head/science/namd/distinfo (revision 479268) @@ -1,3 +1,3 @@ -TIMESTAMP = 1536445358 -SHA256 (namd-2-12-211-gfdf7ea56.tar.gz) = 2ab3a98f7cc9fa997088502aa87ad8cfe9218b35d4b783b7370a5d5d49f7fe15 -SIZE (namd-2-12-211-gfdf7ea56.tar.gz) = 8278948 +TIMESTAMP = 1536472466 +SHA256 (NAMD_2.12_Source.tar.gz) = 436d11e4ff78136c7463d448d2eee92509a39b4c03cab8d07176bb20ddcb675a +SIZE (NAMD_2.12_Source.tar.gz) = 9706667 Index: head/science/namd/files/patch-Makefile =================================================================== --- head/science/namd/files/patch-Makefile (revision 479267) +++ head/science/namd/files/patch-Makefile (revision 479268) @@ -1,11 +1,11 @@ ---- Makefile.orig 1970-01-01 00:00:00 UTC +--- Makefile.orig 2018-09-09 05:56:50 UTC +++ Makefile -@@ -435,7 +435,7 @@ LIBS = $(CUDAOBJS) $(PLUGINLIB) $(SBLIB) +@@ -436,7 +436,7 @@ LIBS = $(CUDAOBJS) $(PLUGINLIB) $(SBLIB) # CXX is platform dependent - CXXBASEFLAGS = $(COPTI)$(CHARMINC) $(COPTI)$(SRCDIR) $(COPTI)$(INCDIR) $(DPMTA) $(DPME) $(FMM) $(COPTI)$(PLUGININCDIR) $(COPTI)$(COLVARSINCDIR) $(COPTD)STATIC_PLUGIN $(TCL) $(PYTHON) $(FFT) $(CUDA) $(MIC) $(MEMOPT) $(CCS) $(RELEASE) $(EXTRADEFINES) $(TRACEOBJDEF) $(EXTRAINCS) $(MSA) $(CKLOOP) + CXXBASEFLAGS = $(COPTI)$(CHARMINC) $(COPTI)$(SRCDIR) $(COPTI)$(INCDIR) $(DPMTA) $(DPME) $(FMM) $(COPTI)$(PLUGININCDIR) $(COPTD)STATIC_PLUGIN $(TCL) $(PYTHON) $(FFT) $(CUDA) $(MIC) $(MEMOPT) $(CCS) $(RELEASE) $(EXTRADEFINES) $(TRACEOBJDEF) $(EXTRAINCS) $(MSA) $(CKLOOP) -CXXFLAGS = $(CXXBASEFLAGS) $(CXXOPTS) +CXXFLAGS += $(CXXBASEFLAGS) $(CXXOPTS) CXXMICFLAGS = $(CXXBASEFLAGS) $(CXXOPTS) $(CXXMICOPTS) CXXTHREADFLAGS = $(CXXBASEFLAGS) $(CXXTHREADOPTS) CXXSIMPARAMFLAGS = $(CXXBASEFLAGS) $(CXXSIMPARAMOPTS) Index: head/science/namd/files/patch-config =================================================================== --- head/science/namd/files/patch-config (revision 479267) +++ head/science/namd/files/patch-config (revision 479268) @@ -1,11 +1,11 @@ ---- config.orig 2018-09-07 20:23:43 UTC +--- config.orig 2018-09-09 05:55:48 UTC +++ config -@@ -582,7 +582,7 @@ function error_exists { - if [ -n "$CHARM_OPTS" ]; then +@@ -535,7 +535,7 @@ begin: + if ( $?CHARM_OPTS ) then echo "CHARMOPTS = $CHARM_OPTS" >> Make.config - fi + endif - echo 'CHARM = $(CHARMBASE)/$(CHARMARCH)' >> Make.config + echo 'CHARM = $(CHARMBASE)' >> Make.config - ARCH_SUFFIX="" - [[ "$CHARM_ARCH" == *-scyld* ]] && ARCH_SUFFIX=${ARCH_SUFFIX}-Scyld - if [[ "$CHARM_ARCH" == *-clustermatic* ]]; then + set ARCH_SUFFIX = "" + if ( $CHARM_ARCH =~ *-scyld* ) set ARCH_SUFFIX = ${ARCH_SUFFIX}-Scyld + if ( $CHARM_ARCH =~ *-clustermatic* ) then