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Tue, 24 May 2022 01:34:21 GMT (envelope-from git) Date: Tue, 24 May 2022 01:34:21 GMT Message-Id: <202205240134.24O1YLPV066981@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: 2e76962a16fd - main - science/cp2k: Update 7.1.0-20200518 -> 9.1.0 List-Id: Commit messages for all branches of the ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-all List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-all@freebsd.org X-BeenThere: dev-commits-ports-all@freebsd.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: 2e76962a16fdd60ce35a4f9db7a55fd255679b78 Auto-Submitted: auto-generated ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; 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mx1.freebsd.org; none X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=2e76962a16fdd60ce35a4f9db7a55fd255679b78 commit 2e76962a16fdd60ce35a4f9db7a55fd255679b78 Author: Yuri Victorovich AuthorDate: 2022-05-24 01:31:34 +0000 Commit: Yuri Victorovich CommitDate: 2022-05-24 01:34:18 +0000 science/cp2k: Update 7.1.0-20200518 -> 9.1.0 --- science/cp2k/Makefile | 80 ++++++++++++++------ science/cp2k/distinfo | 16 ++-- science/cp2k/files/patch-Makefile | 88 ++++++++++------------ science/cp2k/files/patch-exts_Makefile.inc | 30 ++++++-- .../cp2k/files/patch-exts_build__dbcsr_Makefile | 11 +++ 5 files changed, 139 insertions(+), 86 deletions(-) diff --git a/science/cp2k/Makefile b/science/cp2k/Makefile index 5e6ace92de2b..2ab7472836f2 100644 --- a/science/cp2k/Makefile +++ b/science/cp2k/Makefile @@ -1,57 +1,78 @@ PORTNAME= cp2k DISTVERSIONPREFIX= v -DISTVERSION= 7.1.0-20200518 +DISTVERSION= 9.1.0 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= Quantum chemistry and solid state physics software package LICENSE= GPLv2+ +LICENSE_FILE= ${WRKSRC}/LICENSE +BUILD_DEPENDS= fypp:devel/py-fypp@${PY_FLAVOR} LIB_DEPENDS= libblas.so:math/blas \ libfftw3.so:math/fftw3 \ liblapack.so:math/lapack RUN_DEPENDS= cp2k-data>0:science/cp2k-data +TEST_DEPENDS= bash:shells/bash + +USES= fortran gmake localbase:ldflags python:build shebangfix tar:bz2 -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 +GH_TUPLE= cp2k:dbcsr:f4df17b:cp2k_dbcsr/exts/dbcsr \ + pseewald:fprettify:71781aa:pseewald_fprettify/tools/prettify/fprettify + +SHEBANG_FILES= tools/regtesting/do_regtest + +GCC_VERSION= ${GCC_DEFAULT} # ${_USE_GCC} -MAKE_ARGS= XARCH=FreeBSD-gfortran VERSION=${VERSION} FC=gfortran${GCC_DEFAULT} CC=${CC} LD=gfortran${GCC_DEFAULT} \ +MAKE_ARGS= XARCH=FreeBSD-gfortran VERSION=${VERSION} FC=gfortran${GCC_VERSION} CC=${CC} LD=gfortran${GCC_VERSION} \ DATA_DIR=${DATADIR} -BINARY_ALIAS= python=${PYTHON_CMD} +BINARY_ALIAS= python=${PYTHON_CMD} python3=${PYTHON_CMD} make=${GMAKE} # make - only for tests OPTIONS_DEFINE= LIBINT OPTIONS_SINGLE= MULTIPROCESSING -OPTIONS_SINGLE_MULTIPROCESSING= SERIAL OPENMP MPI OPENMP_MPI # for the complete list see "3a. ARCH files" in https://www.cp2k.org/howto:compile -OPTIONS_DEFAULT= LIBINT SERIAL +OPTIONS_SINGLE_MULTIPROCESSING= SERIAL OPENMP MPI OPENMP_MPI # for the complete list see https://github.com/cp2k/cp2k/blob/master/INSTALL.md +OPTIONS_DEFAULT= LIBINT OPENMP MULTIPROCESSING_DESC= Multiprocessing LIBINT_DESC= Use libint to evaluate integrals LIBINT_LIB_DEPENDS= libint.so:science/libint SERIAL_DESC= Single core (no multiprocessing) -SERIAL_VARS= VERSION=sopt - -OPENMP_VARS= VERSION=ssmp - -MPI_VARS= VERSION=popt +SERIAL_VARS= VERSION=sopt EFFECTIVE_VERSION=ssmp # now is a flavor of ssmp with NUM_THEADS=1 +SERIAL_CFLAGS= ${OPENMP_CFLAGS} +SERIAL_CXXFLAGS= ${OPENMP_CXXFLAGS} +SERIAL_LDFLAGS= ${OPENMP_LDFLAGS} +SERIAL_PLIST_FILES= ${EXECUTABLES_CORE:C/(.*)/bin\/\1.${VERSION}/} # symlinks + +OPENMP_VARS= VERSION=ssmp EFFECTIVE_VERSION=ssmp +OPENMP_CFLAGS= -fopenmp +OPENMP_CXXFLAGS= -fopenmp +OPENMP_LDFLAGS= /usr/lib/libgomp.so + +MPI_VARS= VERSION=popt EFFECTIVE_VERSION=psmp # now is a flavor of psmp with NUM_THEADS=1 MPI_LIB_DEPENDS= libmpich.so:net/mpich \ libscalapack.so:math/scalapack MPI_LDFLAGS= -lmpifort +MPI_PLIST_FILES= ${EXECUTABLES_CORE:C/(.*)/bin\/\1.${VERSION}/} # symlinks +MPI_BROKEN= https://github.com/cp2k/cp2k/issues/2128 OPENMP_MPI_DESC= Enable both OpenMP and MPI -OPENMP_MPI_VARS= VERSION=psmp +OPENMP_MPI_VARS= VERSION=psmp EFFECTIVE_VERSION=psmp +OPENMP_MPI_CFLAGS= ${OPENMP_CFLAGS} +OPENMP_MPI_CXXFLAGS= ${OPENMP_CXXFLAGS} +OPENMP_MPI_LDFLAGS= ${OPENMP_LDFLAGS} OPENMP_MPI_LIB_DEPENDS= ${MPI_LIB_DEPENDS} OPENMP_MPI_LDFLAGS= ${MPI_LDFLAGS} +OPENMP_MPI_BROKEN= https://github.com/cp2k/cp2k/issues/2128 -EXECUTABLES= cp2k graph cp2k_shell +EXECUTABLES_CORE= cp2k cp2k_shell +EXECUTABLES_EXTRA= dumpdcd graph grid_miniapp xyz2dcd +EXECUTABLES= ${EXECUTABLES_CORE} ${EXECUTABLES_EXTRA} -PLIST_FILES= ${EXECUTABLES:C/(.*)/bin\/\1.${VERSION}/} +PLIST_FILES= ${EXECUTABLES:C/(.*)/bin\/\1.${EFFECTIVE_VERSION}/} .include @@ -64,10 +85,6 @@ pre-configure: fi .endif -.if ${GCC_DEFAULT} >= 10 -BROKEN= fails to build with GCC 10: Element of assumed-shape or pointer array as actual argument at (1) cannot correspond to actual argument at (2) -.endif - post-patch: @${REINPLACE_CMD} -i '' 's|LIBS.*=.*|& ${LDFLAGS}|; s|^FCFLAGS.*=.*|& -I${LOCALBASE}/include|; s| -march=native||' ${WRKSRC}/arch/FreeBSD-* @@ -76,7 +93,22 @@ pre-build: do-install: .for e in ${EXECUTABLES} - ${INSTALL_PROGRAM} ${WRKSRC}/exe/*/${e}.${VERSION} ${STAGEDIR}${PREFIX}/bin + ${INSTALL_PROGRAM} ${WRKSRC}/exe/*/${e}.${EFFECTIVE_VERSION} ${STAGEDIR}${PREFIX}/bin +.endfor + +do-install-SERIAL-on: +.for e in ${EXECUTABLES_CORE} + cd ${STAGEDIR}${PREFIX}/bin && ${LN} -s ${e}.${EFFECTIVE_VERSION} ${e}.${VERSION} .endfor -.include +do-test: # fails to run: some Linux-only commands are present + @cd ${WRKSRC} && \ + ${SETENV} ${MAKE_ENV} ./tools/regtesting/do_regtest -maxtasks 8 + +.include + +. if ${GCC_DEFAULT} >= 10 # only needed when MPI is on, but flags aren't passed into DBCSR sub-project, see https://github.com/cp2k/cp2k/issues/2128 +FCFLAGS+= -fallow-argument-mismatch +. endif + +.include diff --git a/science/cp2k/distinfo b/science/cp2k/distinfo index a24abbf253f6..7a156377fd8e 100644 --- a/science/cp2k/distinfo +++ b/science/cp2k/distinfo @@ -1,9 +1,7 @@ -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 +TIMESTAMP = 1653344192 +SHA256 (cp2k-cp2k-v9.1.0_GH0.tar.gz) = e0cd859e506435a38454eeaaa3bc2c1656ffd5d22698062957c84f8b4f426126 +SIZE (cp2k-cp2k-v9.1.0_GH0.tar.gz) = 76638939 +SHA256 (cp2k-dbcsr-f4df17b_GH0.tar.gz) = 997d143729028cb43c165c7bab85159a2ab485e9b9f2076129156c69eb67d82d +SIZE (cp2k-dbcsr-f4df17b_GH0.tar.gz) = 2663121 +SHA256 (pseewald-fprettify-71781aa_GH0.tar.gz) = 4115e800c24cc66da569245bee97ea4db18833c8a63d97769c866d2384cbbfb5 +SIZE (pseewald-fprettify-71781aa_GH0.tar.gz) = 155272 diff --git a/science/cp2k/files/patch-Makefile b/science/cp2k/files/patch-Makefile index 72c5609601e2..056ff23a727e 100644 --- a/science/cp2k/files/patch-Makefile +++ b/science/cp2k/files/patch-Makefile @@ -1,18 +1,15 @@ ---- Makefile.orig 2020-05-20 01:09:16 UTC +--- Makefile.orig 2021-12-31 09:29:59 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 +@@ -11,7 +11,7 @@ CP2KHOME := $(abspath $(shell pwd)) + export CP2KHOME endif - export VERSION=sopt -@@ -32,7 +32,7 @@ PRETTYOBJDIR := $(CP2KHOME)/obj/prettified +-ARCH := local ++XARCH := local + export VERSION=ssmp + + MAKEFILE := $(CP2KHOME)/Makefile +@@ -26,7 +26,7 @@ PRETTYOBJDIR := $(CP2KHOME)/obj/prettified DOXIFYOBJDIR := $(CP2KHOME)/obj/doxified TOOLSRC := $(CP2KHOME)/tools SRCDIR := $(CP2KHOME)/src @@ -21,7 +18,7 @@ REVISION := $(shell $(CP2KHOME)/tools/build_utils/get_revision_number $(SRCDIR)) EXTSDIR := exts -@@ -54,13 +54,13 @@ EXE_NAMES := $(basename $(notdir $(ALL_EXE_FILES))) +@@ -48,15 +48,15 @@ EXE_NAMES := $(basename $(notdir $(ALL_EXE_FILES))) # this only happens on stage 3 and 4 ifneq ($(ONEVERSION),) MODDEPS = "lower" @@ -29,6 +26,8 @@ -LIBDIR := $(MAINLIBDIR)/$(ARCH)/$(ONEVERSION) +include $(ARCHDIR)/$(XARCH).$(ONEVERSION) +LIBDIR := $(MAINLIBDIR)/$(XARCH)/$(ONEVERSION) + PKGCONFIGDIR := $(LIBDIR)/pkgconfig + PKGCONFIG := $(PKGCONFIGDIR)/libcp2k.pc LIBEXTSDIR := $(LIBDIR)/$(EXTSDIR) -OBJDIR := $(MAINOBJDIR)/$(ARCH)/$(ONEVERSION) +OBJDIR := $(MAINOBJDIR)/$(XARCH)/$(ONEVERSION) @@ -36,77 +35,72 @@ OBJEXTSINCL := $(foreach dir,$(EXTSPACKAGES),-I'$(OBJEXTSDIR)/$(dir)') -TSTDIR := $(MAINTSTDIR)/$(ARCH)/$(ONEVERSION) +TSTDIR := $(MAINTSTDIR)/$(XARCH)/$(ONEVERSION) - ifeq ($(NVCC),) + ifeq ($(OFFLOAD_CC),) EXE_NAMES := $(basename $(notdir $(filter-out %.cu, $(ALL_EXE_FILES)))) endif -@@ -142,7 +142,7 @@ all: makedep | dirs exts +@@ -159,7 +159,7 @@ 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 ../../../ $(TESTOPTS) + # compilation for testing happens here + test: dirs makedep all +- @$(TOOLSRC)/regtesting/print_environment.sh $(ARCH) $(ONEVERSION) ++ @$(TOOLSRC)/regtesting/print_environment.sh $(XARCH) $(ONEVERSION) + @+$(MAKE) --no-print-directory -C $(TSTDIR) -f $(MAKEFILE) test INCLUDE_DEPS=true - # background testing, compilation happens here testbg: dirs makedep all -@@ -222,7 +222,7 @@ $(EXEDIR)/cp2k_shell.$(ONEVERSION): $(EXEDIR)/cp2k.$(O +@@ -263,11 +263,11 @@ $(EXEDIR)/cp2k_shell.$(ONEVERSION): $(EXEDIR)/cp2k.$(O + cd $(EXEDIR); ln -sf cp2k.$(ONEVERSION) cp2k_shell.$(ONEVERSION) + + test: +- @$(TOOLSRC)/regtesting/do_regtest.py $(ARCH) $(ONEVERSION) $(TESTOPTS) ++ @$(TOOLSRC)/regtesting/do_regtest.py $(XARCH) $(ONEVERSION) $(TESTOPTS) 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" $(TSTDIR)/regtest.log >& /dev/null -@@ -278,31 +278,31 @@ define get_extensions +- @$(TOOLSRC)/regtesting/do_regtest.py $(ARCH) $(ONEVERSION) $(TESTOPTS) > $(TSTDIR)/regtest.log 2>&1 ++ @$(TOOLSRC)/regtesting/do_regtest.py $(XARCH) $(ONEVERSION) $(TESTOPTS) > $(TSTDIR)/regtest.log 2>&1 + @grep -e "Summary:" -e "Status:" $(TSTDIR)/regtest.log + + endif +@@ -320,9 +320,9 @@ 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" + OTHER_HELP += "clean : Remove intermediate object and mod files, but not the libraries and executables, for given ARCH and VERSION" - # - # delete the intermediate files, the programs and libraries and anything that might be in the objdir or libdir directory + # The Intel compiler creates a corresponding .dbg file for each executable when static linking of the Intel MPI library is requested (flag -static_mpi) +@@ -336,16 +336,16 @@ OTHER_HELP += "execlean : Remove the executables, for # 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" + OTHER_HELP += "realclean : Remove all files for given ARCH 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" + OTHER_HELP += "testclean : Remove all TEST-* files for given ARCH 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" + OTHER_HELP += "testrealclean : Remove all LAST-* and TEST-* files for given ARCH and VERSION" # - # Remove all files from previous builds -@@ -457,7 +457,7 @@ FORCE: ; +@@ -515,7 +515,7 @@ 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 $(REVISION))\""\ + -D__COMPILE_DATE="\"$(shell date)\""\ + -D__COMPILE_HOST="\"$(shell hostname 2>/dev/null || hostnamectl --transient)\""\ + -D__COMPILE_REVISION="\"$(strip $(REVISION))\""\ diff --git a/science/cp2k/files/patch-exts_Makefile.inc b/science/cp2k/files/patch-exts_Makefile.inc index 3ac4bd5f8d2c..2242ccc0ed8d 100644 --- a/science/cp2k/files/patch-exts_Makefile.inc +++ b/science/cp2k/files/patch-exts_Makefile.inc @@ -1,11 +1,29 @@ ---- exts/Makefile.inc.orig 2020-05-20 01:23:28 UTC +--- exts/Makefile.inc.orig 2021-12-31 09:29:59 UTC +++ exts/Makefile.inc -@@ -14,7 +14,7 @@ extclean: dbcsrclean +@@ -36,7 +36,7 @@ extclean: dbcsrclean dbcsr: - +$(MAKE) -C $(EXTSHOME)/$@ -f .cp2k/Makefile \ -- INCLUDEMAKE=$(ARCHDIR)/$(ARCH).$(ONEVERSION) \ -+ INCLUDEMAKE=$(ARCHDIR)/$(XARCH).$(ONEVERSION) \ + +$(MAKE) -C $(EXTSHOME)/$@ -f $(EXTSHOME)/build_$@/Makefile \ +- ARCHFILE=$(ARCHDIR)/$(ARCH).$(ONEVERSION) \ ++ ARCHFILE=$(ARCHDIR)/$(XARCH).$(ONEVERSION) \ LIBDIR=$(LIBEXTSDIR)/$@ \ OBJDIR=$(OBJEXTSDIR)/$@ \ - ACC="$(NVCC)" \ + USE_ACCEL="$(DBCSR_USE_ACCEL)" \ +@@ -45,7 +45,7 @@ dbcsr: + + dbcsrversion: + @$(MAKE) -C $(EXTSHOME)/dbcsr -f $(EXTSHOME)/build_dbcsr/Makefile \ +- ARCHFILE=$(ARCHDIR)/$(ARCH).$(ONEVERSION) \ ++ ARCHFILE=$(ARCHDIR)/$(XARCH).$(ONEVERSION) \ + USE_ACCEL="$(DBCSR_USE_ACCEL)" \ + ACC="$(DBCSR_ACC)" \ + ACCFLAGS="$(DBCSR_ACCFLAGS)" \ +@@ -54,7 +54,7 @@ dbcsrversion: + dbcsrclean: + @echo "Clean DBCSR" + @$(MAKE) -C $(EXTSHOME)/dbcsr -f $(EXTSHOME)/build_dbcsr/Makefile \ +- ARCHFILE=$(ARCHDIR)/$(ARCH).$(ONEVERSION) \ ++ ARCHFILE=$(ARCHDIR)/$(XARCH).$(ONEVERSION) \ + LIBDIR=$(LIBEXTSDIR)/$@ \ + OBJDIR=$(OBJEXTSDIR)/$@ \ + USE_ACCEL="$(DBCSR_USE_ACCEL)" \ diff --git a/science/cp2k/files/patch-exts_build__dbcsr_Makefile b/science/cp2k/files/patch-exts_build__dbcsr_Makefile new file mode 100644 index 000000000000..f1d511f8737f --- /dev/null +++ b/science/cp2k/files/patch-exts_build__dbcsr_Makefile @@ -0,0 +1,11 @@ +--- exts/build_dbcsr/Makefile.orig 2021-12-31 09:29:59 UTC ++++ exts/build_dbcsr/Makefile +@@ -47,7 +47,7 @@ MAKEFILE := $(DBCSRCP2K)/Makefile + LIBDIR := $(DBCSRHOME)/lib + OBJDIR := $(DBCSRHOME)/obj + TOOLSDIR := $(DBCSRHOME)/tools +-FYPPEXE := $(TOOLSDIR)/build_utils/fypp/bin/fypp ++FYPPEXE := $(PREFIX)/bin/fypp + SRCDIR := $(DBCSRHOME)/src + TESTSDIR := $(DBCSRHOME)/tests + ARCHFILE :=