Date: Wed, 20 May 2020 02:27:16 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r535965 - in head: . science science/cp2k science/cp2k/files Message-ID: <202005200227.04K2RGkS092997@repo.freebsd.org>
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Author: yuri Date: Wed May 20 02:27:15 2020 New Revision: 535965 URL: https://svnweb.freebsd.org/changeset/ports/535965 Log: Re-add port: science/cp2k: Quantum chemistry and solid state physics software package; Update 6.1.0 -> 7.1.0-20200518 Added: head/science/cp2k/ - copied from r534092, head/science/cp2k/ head/science/cp2k/files/patch-Makefile (contents, props changed) head/science/cp2k/files/patch-exts_Makefile.inc (contents, props changed) Deleted: head/science/cp2k/files/patch-makefiles_Makefile Modified: head/MOVED head/science/Makefile head/science/cp2k/Makefile head/science/cp2k/distinfo Modified: head/MOVED ============================================================================== --- head/MOVED Wed May 20 02:19:56 2020 (r535964) +++ head/MOVED Wed May 20 02:27:15 2020 (r535965) @@ -14819,7 +14819,6 @@ print/rprint||2020-05-05|Has expired: Broken for more russian/p5-cyrillic||2020-05-05|Has expired: Broken for more than 6 months russian/tidyup-mail||2020-05-05|Has expired: Broken for more than 6 months science/atom||2020-05-05|Has expired: Broken for more than 6 months -science/cp2k||2020-05-05|Has expired: Broken for more than 6 months science/esys-particle||2020-05-05|Has expired: Broken for more than 6 months science/openmx||2020-05-05|Has expired: Broken for more than 6 months science/p5-Geo-ReadGRIB||2020-05-05|Has expired: Broken for more than 6 months Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Wed May 20 02:19:56 2020 (r535964) +++ head/science/Makefile Wed May 20 02:27:15 2020 (r535965) @@ -54,6 +54,7 @@ SUBDIR += code_saturne SUBDIR += colt SUBDIR += coordgenlibs + SUBDIR += cp2k SUBDIR += cp2k-data SUBDIR += crf++ SUBDIR += dalton Modified: head/science/cp2k/Makefile ============================================================================== --- head/science/cp2k/Makefile Tue May 5 15:22:17 2020 (r534092) +++ head/science/cp2k/Makefile Wed May 20 02:27:15 2020 (r535965) @@ -2,21 +2,12 @@ PORTNAME= cp2k DISTVERSIONPREFIX= v -DISTVERSION= 6.1.0 -PORTREVISION= 7 +DISTVERSION= 7.1.0-20200518 CATEGORIES= science -PATCH_SITES= https://github.com/${PORTNAME}/${PORTNAME}/commit/ -PATCHFILES= f03e6277feea9a65d543ca6c1184f58d3e83bc2a.patch:-p2 \ - d00a71c4d0276aab849ac6a6483b9dcdb65613c9.patch:-p2 - MAINTAINER= yuri@FreeBSD.org COMMENT= Quantum chemistry and solid state physics software package -BROKEN= unfetchable -DEPRECATED= Broken for more than 6 months -EXPIRATION_DATE= 2020-05-05 - LICENSE= GPLv2+ LIB_DEPENDS= libblas.so:math/blas \ @@ -26,14 +17,14 @@ RUN_DEPENDS= cp2k-data>0:science/cp2k-data USES= fortran gmake localbase:ldflags python:build tar:bz2 USE_GITHUB= yes +GH_TAGNAME= 2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc +GH_TUPLE= cp2k:dbcsr:f385868eec7c89f40ac9d6d9783fc34a05d2f68e:cp2k_dbcsr/exts/dbcsr \ + pseewald:fprettify:2b2801bf91dd651c417c232bb891d407bf81085c:pseewald_fprettify/tools/prettify/fprettify \ + aradi:fypp:7895a7efb7d2f07dc284cece6cc9474297b8dc55:aradi_fypp/exts/dbcsr/tools/build_utils/fypp -MAKEFILE= ${WRKSRC}/makefiles/Makefile -MAKE_ARGS= XARCH=FreeBSD-${NOLIBINT}libint-gfortran VERSION=${VERSION} FC=gfortran${GCC_DEFAULT} CC=${CC} LD=gfortran${GCC_DEFAULT} \ +MAKE_ARGS= XARCH=FreeBSD-gfortran VERSION=${VERSION} FC=gfortran${GCC_DEFAULT} CC=${CC} LD=gfortran${GCC_DEFAULT} \ DATA_DIR=${DATADIR} -BUILD_WRKSRC= ${WRKSRC}/.build -INSTALL_WRKSRC= ${BUILD_WRKSRC} - BINARY_ALIAS= python=${PYTHON_CMD} OPTIONS_DEFINE= LIBINT @@ -43,7 +34,6 @@ OPTIONS_DEFAULT= LIBINT SERIAL MULTIPROCESSING_DESC= Multiprocessing LIBINT_DESC= Use libint to evaluate integrals -LIBINT_VARS_OFF= NOLIBINT=no LIBINT_LIB_DEPENDS= libint.so:science/libint SERIAL_DESC= Single core (no multiprocessing) @@ -61,7 +51,7 @@ OPENMP_MPI_VARS= VERSION=psmp OPENMP_MPI_LIB_DEPENDS= ${MPI_LIB_DEPENDS} OPENMP_MPI_LDFLAGS= ${MPI_LDFLAGS} -EXECUTABLES= cp2k graph cp2k_shell dbcsr_performance_driver +EXECUTABLES= cp2k graph cp2k_shell PLIST_FILES= ${EXECUTABLES:C/(.*)/bin\/\1.${VERSION}/} @@ -77,10 +67,10 @@ pre-configure: .endif post-patch: - @${REINPLACE_CMD} 's|LIBS.*=.*|& ${LDFLAGS}|; s|^FCFLAGS.*=.*|& -I${LOCALBASE}/include|; s| -march=native||' ${WRKSRC}/arch/FreeBSD-* + @${REINPLACE_CMD} -i '' 's|LIBS.*=.*|& ${LDFLAGS}|; s|^FCFLAGS.*=.*|& -I${LOCALBASE}/include|; s| -march=native||' ${WRKSRC}/arch/FreeBSD-* pre-build: - @${MKDIR} ${BUILD_WRKSRC} + @${ECHO} ${PORTVERSION} > ${WRKSRC}/REVISION do-install: .for e in ${EXECUTABLES} Modified: head/science/cp2k/distinfo ============================================================================== --- head/science/cp2k/distinfo Tue May 5 15:22:17 2020 (r534092) +++ head/science/cp2k/distinfo Wed May 20 02:27:15 2020 (r535965) @@ -1,7 +1,9 @@ -TIMESTAMP = 1554565553 -SHA256 (cp2k-cp2k-v6.1.0_GH0.tar.gz) = d7dd5f164e1e51d2dcb8c7d927b99f6ac1d0f8de4a665bd9daee1a14864c30ae -SIZE (cp2k-cp2k-v6.1.0_GH0.tar.gz) = 63576088 -SHA256 (f03e6277feea9a65d543ca6c1184f58d3e83bc2a.patch) = 5c7a010738e52cd9f0c8d8e10e3627dae7e2f05833cce343f87b0dbb7c7e6531 -SIZE (f03e6277feea9a65d543ca6c1184f58d3e83bc2a.patch) = 1418 -SHA256 (d00a71c4d0276aab849ac6a6483b9dcdb65613c9.patch) = 4cf2a15b3b859b07f11e21bd2a928cb2ac78866a2174e06551c861e633eb112d -SIZE (d00a71c4d0276aab849ac6a6483b9dcdb65613c9.patch) = 3823 +TIMESTAMP = 1589936057 +SHA256 (cp2k-cp2k-v7.1.0-20200518-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc_GH0.tar.gz) = ce00cbce951176c925b82ece1fb1a417fcc308a609eb4ca38f86b7a617dd148d +SIZE (cp2k-cp2k-v7.1.0-20200518-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc_GH0.tar.gz) = 79390777 +SHA256 (cp2k-dbcsr-f385868eec7c89f40ac9d6d9783fc34a05d2f68e_GH0.tar.gz) = 0ac2ca5cf7269b218c77ce291cb7bd15f1c0e9ed4e0301b9036897251e20d9d5 +SIZE (cp2k-dbcsr-f385868eec7c89f40ac9d6d9783fc34a05d2f68e_GH0.tar.gz) = 2555185 +SHA256 (pseewald-fprettify-2b2801bf91dd651c417c232bb891d407bf81085c_GH0.tar.gz) = e20c0645150f990cd9ef381f5cbbd6825cc7eb0433cfb625b997e02ac34ed00c +SIZE (pseewald-fprettify-2b2801bf91dd651c417c232bb891d407bf81085c_GH0.tar.gz) = 142451 +SHA256 (aradi-fypp-7895a7efb7d2f07dc284cece6cc9474297b8dc55_GH0.tar.gz) = 2c50b6b6f0a88e65b060d542b5b0500ca6573c27caf46c31a4c53c4624ab2ff4 +SIZE (aradi-fypp-7895a7efb7d2f07dc284cece6cc9474297b8dc55_GH0.tar.gz) = 65419 Added: head/science/cp2k/files/patch-Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/cp2k/files/patch-Makefile Wed May 20 02:27:15 2020 (r535965) @@ -0,0 +1,112 @@ +--- Makefile.orig 2020-05-20 01:09:16 UTC ++++ Makefile +@@ -13,9 +13,9 @@ endif + + ifneq ($(SPACK_COMPILER_SPEC),) + # SPACK_COMPILER_SPEC is set when running in a Spack build-env +- ARCH := $(shell spack arch)-$(shell echo $${SPACK_COMPILER_SPEC%%@*}) ++ XARCH := $(shell spack arch)-$(shell echo $${SPACK_COMPILER_SPEC%%@*}) + else +- ARCH := local ++ XARCH := local + endif + + export VERSION=sopt +@@ -32,7 +32,7 @@ PRETTYOBJDIR := $(CP2KHOME)/obj/prettified + DOXIFYOBJDIR := $(CP2KHOME)/obj/doxified + TOOLSRC := $(CP2KHOME)/tools + SRCDIR := $(CP2KHOME)/src +-EXEDIR := $(MAINEXEDIR)/$(ARCH) ++EXEDIR := $(MAINEXEDIR)/$(XARCH) + REVISION := $(shell $(CP2KHOME)/tools/build_utils/get_revision_number $(SRCDIR)) + + EXTSDIR := exts +@@ -54,13 +54,13 @@ EXE_NAMES := $(basename $(notdir $(ALL_EXE_FILES))) + # this only happens on stage 3 and 4 + ifneq ($(ONEVERSION),) + MODDEPS = "lower" +-include $(ARCHDIR)/$(ARCH).$(ONEVERSION) +-LIBDIR := $(MAINLIBDIR)/$(ARCH)/$(ONEVERSION) ++include $(ARCHDIR)/$(XARCH).$(ONEVERSION) ++LIBDIR := $(MAINLIBDIR)/$(XARCH)/$(ONEVERSION) + LIBEXTSDIR := $(LIBDIR)/$(EXTSDIR) +-OBJDIR := $(MAINOBJDIR)/$(ARCH)/$(ONEVERSION) ++OBJDIR := $(MAINOBJDIR)/$(XARCH)/$(ONEVERSION) + OBJEXTSDIR := $(OBJDIR)/$(EXTSDIR) + OBJEXTSINCL := $(foreach dir,$(EXTSPACKAGES),-I'$(OBJEXTSDIR)/$(dir)') +-TSTDIR := $(MAINTSTDIR)/$(ARCH)/$(ONEVERSION) ++TSTDIR := $(MAINTSTDIR)/$(XARCH)/$(ONEVERSION) + ifeq ($(NVCC),) + EXE_NAMES := $(basename $(notdir $(filter-out %.cu, $(ALL_EXE_FILES)))) + endif +@@ -142,7 +142,7 @@ all: makedep | dirs exts + + # foreground testing, compilation happens in do_regtest + test: dirs +- cd $(TSTDIR); $(TOOLSRC)/regtesting/do_regtest -quick -arch $(ARCH) -version $(ONEVERSION) -cp2kdir ../../../ $(TESTOPTS) ++ cd $(TSTDIR); $(TOOLSRC)/regtesting/do_regtest -quick -arch $(XARCH) -version $(ONEVERSION) -cp2kdir ../../../ $(TESTOPTS) + + # background testing, compilation happens here + testbg: dirs makedep all +@@ -222,7 +222,7 @@ $(EXEDIR)/cp2k_shell.$(ONEVERSION): $(EXEDIR)/cp2k.$(O + + testbg: + @echo "testing: $(ONEVERSION) : full log in $(TSTDIR)/regtest.log " +- @$(TOOLSRC)/regtesting/do_regtest -nobuild $(ARCH) -version $(ONEVERSION) -cp2kdir ../../../ $(TESTOPTS) >& $(TSTDIR)/regtest.log ++ @$(TOOLSRC)/regtesting/do_regtest -nobuild $(XARCH) -version $(ONEVERSION) -cp2kdir ../../../ $(TESTOPTS) >& $(TSTDIR)/regtest.log + @cat `grep 'regtesting location error_summary file:' $(TSTDIR)/regtest.log | awk '{print $$NF}'` + @cat `grep 'regtesting location summary file:' $(TSTDIR)/regtest.log | awk '{print $$NF}'` + @grep "Number of FAILED tests 0" $(TSTDIR)/regtest.log >& /dev/null +@@ -278,31 +278,31 @@ define get_extensions + $(shell test -d $(1) && find $(1) -type f -name "*.*" ! -name "*.gcda" | sed 's|.*\.||' | sort -u) + endef + clean: +- @echo rm -rf $(foreach v, $(VERSION), $(MAINOBJDIR)/$(ARCH)/$(v)) +- @$(foreach v, $(VERSION), $(foreach ext, $(call get_extensions, $(MAINOBJDIR)/$(ARCH)/$(v)/), $(shell rm -rf $(MAINOBJDIR)/$(ARCH)/$(v)/*.$(ext)))) +- rm -rf $(foreach v, $(VERSION), $(MAINLIBDIR)/$(ARCH)/$(v)) +-OTHER_HELP += "clean : Remove intermediate object and mod files, but not the libraries and executables, for given ARCH and VERSION" ++ @echo rm -rf $(foreach v, $(VERSION), $(MAINOBJDIR)/$(XARCH)/$(v)) ++ @$(foreach v, $(VERSION), $(foreach ext, $(call get_extensions, $(MAINOBJDIR)/$(XARCH)/$(v)/), $(shell rm -rf $(MAINOBJDIR)/$(XARCH)/$(v)/*.$(ext)))) ++ rm -rf $(foreach v, $(VERSION), $(MAINLIBDIR)/$(XARCH)/$(v)) ++OTHER_HELP += "clean : Remove intermediate object and mod files, but not the libraries and executables, for given XARCH and VERSION" + + execlean: + rm -rf $(foreach v, $(VERSION), $(EXEDIR)/*.$(v)) +-OTHER_HELP += "execlean : Remove the executables, for given ARCH and VERSION" ++OTHER_HELP += "execlean : Remove the executables, for given XARCH and VERSION" + + # + # delete the intermediate files, the programs and libraries and anything that might be in the objdir or libdir directory + # Use this if you want to fully rebuild an executable (for a given compiler and or VERSION) + # + realclean: extclean clean execlean +- rm -rf $(foreach v, $(VERSION), $(MAINOBJDIR)/$(ARCH)/$(v)) +- rm -rf $(foreach v, $(VERSION), $(MAINLIBDIR)/$(ARCH)/$(v)) +-OTHER_HELP += "realclean : Remove all files for given ARCH and VERSION" ++ rm -rf $(foreach v, $(VERSION), $(MAINOBJDIR)/$(XARCH)/$(v)) ++ rm -rf $(foreach v, $(VERSION), $(MAINLIBDIR)/$(XARCH)/$(v)) ++OTHER_HELP += "realclean : Remove all files for given XARCH and VERSION" + + testclean: +- rm -rf $(foreach v, $(VERSION), $(MAINTSTDIR)/$(ARCH)/$(v)/TEST-*) +-OTHER_HELP += "testclean : Remove all TEST-* files for given ARCH and VERSION" ++ rm -rf $(foreach v, $(VERSION), $(MAINTSTDIR)/$(XARCH)/$(v)/TEST-*) ++OTHER_HELP += "testclean : Remove all TEST-* files for given XARCH and VERSION" + + testrealclean: testclean +- rm -rf $(foreach v, $(VERSION), $(MAINTSTDIR)/$(ARCH)/$(v)/LAST-*) +-OTHER_HELP += "testrealclean : Remove all LAST-* and TEST-* files for given ARCH and VERSION" ++ rm -rf $(foreach v, $(VERSION), $(MAINTSTDIR)/$(XARCH)/$(v)/LAST-*) ++OTHER_HELP += "testrealclean : Remove all LAST-* and TEST-* files for given XARCH and VERSION" + + # + # Remove all files from previous builds +@@ -457,7 +457,7 @@ FORCE: ; + cp2k_info.o: $(GIT_REF) + + # Add some practical metadata about the build. +-FCFLAGS += -D__COMPILE_ARCH="\"$(ARCH)\""\ ++FCFLAGS += -D__COMPILE_ARCH="\"$(XARCH)\""\ + -D__COMPILE_DATE="\"$(shell date)\""\ + -D__COMPILE_HOST="\"$(shell hostname)\""\ + -D__COMPILE_REVISION="\"$(strip $(REVISION))\""\ Added: head/science/cp2k/files/patch-exts_Makefile.inc ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/cp2k/files/patch-exts_Makefile.inc Wed May 20 02:27:15 2020 (r535965) @@ -0,0 +1,11 @@ +--- exts/Makefile.inc.orig 2020-05-20 01:23:28 UTC ++++ exts/Makefile.inc +@@ -14,7 +14,7 @@ extclean: dbcsrclean + + dbcsr: + +$(MAKE) -C $(EXTSHOME)/$@ -f .cp2k/Makefile \ +- INCLUDEMAKE=$(ARCHDIR)/$(ARCH).$(ONEVERSION) \ ++ INCLUDEMAKE=$(ARCHDIR)/$(XARCH).$(ONEVERSION) \ + LIBDIR=$(LIBEXTSDIR)/$@ \ + OBJDIR=$(OBJEXTSDIR)/$@ \ + ACC="$(NVCC)" \
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