New port: science/cp2k: Quantum chemistry and solid state physics software package

svn path=/head/; revision=478991

science/Makefile

@@ -49,6 +49,7 @@
     SUBDIR += clipper
     SUBDIR += colt
     SUBDIR += coot
+    SUBDIR += cp2k
     SUBDIR += crf++
     SUBDIR += dalton
     SUBDIR += datawarrior

science/cp2k/Makefile

@@ -0,0 +1,55 @@
+# $FreeBSD$
+
+PORTNAME=	cp2k
+DISTVERSION=	6.1
+CATEGORIES=	science
+MASTER_SITES=	SF/${PORTNAME}/
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Quantum chemistry and solid state physics software package
+
+LICENSE=	GPLv2+
+
+LIB_DEPENDS=	libblas.so:math/blas \
+		libfftw3.so:math/fftw3 \
+		liblapack.so:math/lapack
+
+USES=		fortran gmake python:build tar:bz2
+
+MAKEFILE=	${WRKSRC}/makefiles/Makefile
+MAKE_ARGS=	XARCH=FreeBSD-${NOLIBINT}libint-gfortran VERSION=${VERSION} FC=gfortran${GCC_DEFAULT} CC=${CC} LD=gfortran${GCC_DEFAULT}
+
+BUILD_WRKSRC=	${WRKSRC}/.build
+INSTALL_WRKSRC=	${BUILD_WRKSRC}
+
+BINARY_ALIAS=	python=${PYTHON_CMD}
+
+OPTIONS_DEFINE=		LIBINT
+OPTIONS_SINGLE=		MULTIPROCESSING
+OPTIONS_SINGLE_MULTIPROCESSING=		SERIAL OPENMP # for the complete list see "3a. ARCH files" in https://www.cp2k.org/howto:compile
+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)
+SERIAL_VARS=		VERSION=sopt
+
+OPENMP_VARS=		VERSION=ssmp
+OPENMP_LIB_DEPENDS=	libomp.so:devel/openmp
+OPENMP_BROKEN=		undefined reference to `dfftw_plan_with_nthreads_': https://github.com/cp2k/cp2k/issues/12 (need OPENMP=on in math/fftw3 ?)
+
+PLIST_FILES=		bin/${PORTNAME}
+
+post-patch:
+	@${REINPLACE_CMD} 's|^LIBS.*=.*|& ${LDFLAGS}|' ${WRKSRC}/arch/FreeBSD-*
+
+pre-build:
+	@${MKDIR} ${BUILD_WRKSRC}
+
+do-install:
+	${INSTALL_PROGRAM} ${WRKSRC}/exe/*/${PORTNAME}.* ${STAGEDIR}${PREFIX}/bin/${PORTNAME}
+
+.include <bsd.port.mk>

science/cp2k/distinfo

@@ -0,0 +1,3 @@
+TIMESTAMP = 1536086561
+SHA256 (cp2k-6.1.tar.bz2) = af803558e0a6b9e9d9ce8a3ab955ba32bacd179922455424e061c82c9fefa34b
+SIZE (cp2k-6.1.tar.bz2) = 55139278

science/cp2k/files/patch-makefiles_Makefile

@@ -0,0 +1,96 @@
+--- makefiles/Makefile.orig	2018-09-04 19:11:12 UTC
++++ makefiles/Makefile
+@@ -11,7 +11,7 @@ SHELL = /bin/sh
+ # also works fine
+ #
+ CP2KHOME     := $(abspath $(PWD)/..)
+-ARCH         := local
++XARCH         := local
+ export VERSION=sopt
+ 
+ MAKEFILE     := $(CP2KHOME)/makefiles/Makefile
+@@ -25,7 +25,7 @@ PRETTYOBJDIR := $(CP2KHOME)/obj/prettifi
+ 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))
+ 
+ 
+@@ -39,10 +39,10 @@ EXE_NAMES := $(basename $(notdir $(ALL_E
+ # this only happens on stage 3 and 4
+ ifneq ($(ONEVERSION),)
+ MODDEPS = "lower"
+-include $(CP2KHOME)/arch/$(ARCH).$(ONEVERSION)
+-LIBDIR  := $(MAINLIBDIR)/$(ARCH)/$(ONEVERSION)
+-OBJDIR  := $(MAINOBJDIR)/$(ARCH)/$(ONEVERSION)
+-TSTDIR  := $(MAINTSTDIR)/$(ARCH)/$(ONEVERSION)
++include $(CP2KHOME)/arch/$(XARCH).$(ONEVERSION)
++LIBDIR  := $(MAINLIBDIR)/$(XARCH)/$(ONEVERSION)
++OBJDIR  := $(MAINOBJDIR)/$(XARCH)/$(ONEVERSION)
++TSTDIR  := $(MAINTSTDIR)/$(XARCH)/$(ONEVERSION)
+ ifeq ($(NVCC),)
+ EXE_NAMES := $(basename $(notdir $(filter-out %.cu, $(ALL_EXE_FILES))))
+ endif
+@@ -130,7 +130,7 @@ all: dirs makedep
+ 
+ # foreground testing, compilation happens in do_regtest
+ test: dirs
+-	cd $(TSTDIR); $(TOOLSRC)/regtesting/do_regtest -nosvn -quick -arch $(ARCH) -version $(ONEVERSION) -cp2kdir ../../../  $(TESTOPTS)
++	cd $(TSTDIR); $(TOOLSRC)/regtesting/do_regtest -nosvn -quick -arch $(XARCH) -version $(ONEVERSION) -cp2kdir ../../../  $(TESTOPTS)
+ 
+ # background testing, compilation happens here
+ testbg: dirs makedep all
+@@ -191,7 +191,7 @@ $(LIBDIR)/libcp2k$(ARCHIVE_EXT) : $(ALL_
+ 
+ testbg:
+ 	@echo "testing: $(ONEVERSION) : full log in $(TSTDIR)/regtest.log "
+-	@$(TOOLSRC)/regtesting/do_regtest -nobuild -nosvn -arch $(ARCH) -version $(ONEVERSION) -cp2kdir ../../../  $(TESTOPTS) >& $(TSTDIR)/regtest.log
++	@$(TOOLSRC)/regtesting/do_regtest -nobuild -nosvn -arch $(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
+@@ -244,9 +244,9 @@ define get_extensions
+ endef
+ clean:
+ 	rm -rf  $(LIBCUSMM_ABS_DIR)/libcusmm.cu $(LIBCUSMM_ABS_DIR)/libcusmm_part*.cu
+-	@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))
++	@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 ARCH and VERSION"
+ 
+ execlean:
+@@ -258,16 +258,16 @@ OTHER_HELP += "execlean : Remove the exe
+ # Use this if you want to fully rebuild an executable (for a given compiler and or VERSION)
+ #
+ realclean: clean execlean
+-	rm -rf $(foreach v, $(VERSION), $(MAINOBJDIR)/$(ARCH)/$(v))
+-	rm -rf $(foreach v, $(VERSION), $(MAINLIBDIR)/$(ARCH)/$(v))
++	rm -rf $(foreach v, $(VERSION), $(MAINOBJDIR)/$(XARCH)/$(v))
++	rm -rf $(foreach v, $(VERSION), $(MAINLIBDIR)/$(XARCH)/$(v))
+ OTHER_HELP += "realclean : Remove all files for given ARCH and VERSION"
+ 
+ testclean:
+-	rm -rf $(foreach v, $(VERSION), $(MAINTSTDIR)/$(ARCH)/$(v)/TEST-*)
++	rm -rf $(foreach v, $(VERSION), $(MAINTSTDIR)/$(XARCH)/$(v)/TEST-*)
+ OTHER_HELP += "testclean : Remove all TEST-* files for given ARCH and VERSION"
+ 
+ testrealclean: testclean
+-	rm -rf $(foreach v, $(VERSION), $(MAINTSTDIR)/$(ARCH)/$(v)/LAST-*)
++	rm -rf $(foreach v, $(VERSION), $(MAINTSTDIR)/$(XARCH)/$(v)/LAST-*)
+ OTHER_HELP += "testrealclean : Remove all LAST-* and TEST-* files for given ARCH and VERSION"
+ 
+ #
+@@ -426,7 +426,7 @@ endif
+ 
+ # some practical variables for the build
+ ifeq ($(CPPSHELL),)
+-CPPSHELL := -D__COMPILE_ARCH="\"$(ARCH)\""\
++CPPSHELL := -D__COMPILE_ARCH="\"$(XARCH)\""\
+             -D__COMPILE_DATE="\"$(shell date)\""\
+             -D__COMPILE_HOST="\"$(shell hostname)\""\
+             -D__COMPILE_REVISION="\"$(strip $(REVISION))\""\

science/cp2k/pkg-descr

@@ -0,0 +1,12 @@
+CP2K is a quantum chemistry and solid state physics software package that can
+perform atomistic simulations of solid state, liquid, molecular, periodic,
+material, crystal, and biological systems. CP2K provides a general framework for
+different modeling methods such as DFT using the mixed Gaussian and plane waves
+approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2,
+RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical force
+fields (AMBER, CHARMM, ...). CP2K can do simulations of molecular dynamics,
+metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level
+spectroscopy, energy minimization, and transition state optimization using NEB
+or dimer method.
+
+WWW: https://www.cp2k.org/