svn commit: r535965 - in head: . science science/cp2k science/cp2k/files
Yuri Victorovich
yuri at FreeBSD.org
Wed May 20 02:27:17 UTC 2020
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 at 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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