New port: science/elk: All-electron full-potential linearised augmented-planewave code

svn path=/head/; revision=480461

science/Makefile

@@ -62,6 +62,7 @@
     SUBDIR += dlpoly-classic
     SUBDIR += eccodes
     SUBDIR += ecs
+    SUBDIR += elk
     SUBDIR += epte
     SUBDIR += erd
     SUBDIR += fastcap

science/elk/Makefile

@@ -0,0 +1,57 @@
+# $FreeBSD$
+
+PORTNAME=	elk
+DISTVERSION=	5.2.14
+CATEGORIES=	science
+MASTER_SITES=	SF/${PORTNAME}/
+PKGNAMESUFFIX=	-chemistry
+DIST_SUBDIR=	${PORTNAME}${PKGNAMESUFFIX}
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	All-electron full-potential linearised augmented-planewave code
+
+LICENSE=	GPLv3
+LICENSE_FILE=	${WRKSRC}/COPYING
+
+USES=		fortran gmake tar:tgz
+
+BINARY_ALIAS=	make=${GMAKE}
+
+LDFLAGS+=	${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgcc_s.so
+
+OPTIONS_GROUP=		PARALLEL
+OPTIONS_GROUP_PARALLEL=	OPENMP MPI
+OPTIONS_DEFINE=		DOCS EXAMPLES
+OPTIONS_DEFAULT=	${OPTIONS_GROUP_PARALLEL}
+PARALLEL_DESC=		Enable parallelizations:
+
+OPENMP_VARS=		OPENMP_FLAGS=-fopenmp
+MPI_RUN_DEPENDS=	mpirun:net/mpich
+
+PORTDOCS=		*
+PORTEXAMPLES=		*
+
+MAKE_JOBS_UNSAFE=	yes
+
+PLIST_FILES=		bin/${PORTNAME}
+
+post-patch:
+	@${SED} 's|%%GMAKE%%|${GMAKE}|; s|%%FC%%|${FC}|; s|%%OPENMP_FLAGS%%|${OPENMP_FLAGS}|' \
+		< ${FILESDIR}/make.inc.in \
+		> ${WRKSRC}/make.inc
+
+do-install:
+	${INSTALL_PROGRAM} ${WRKSRC}/src/${PORTNAME} ${STAGEDIR}${PREFIX}/bin
+
+do-install-DOCS-on:
+	@${MKDIR} ${STAGEDIR}${DOCSDIR}
+	${INSTALL_DATA} ${WRKSRC}/docs/*.pdf ${STAGEDIR}${DOCSDIR}
+
+do-install-EXAMPLES-on:
+	@${MKDIR} ${STAGEDIR}${EXAMPLESDIR}
+	cd ${WRKSRC}/examples && ${COPYTREE_SHARE} . ${STAGEDIR}${EXAMPLESDIR}
+
+do-test:
+	@cd ${WRKSRC}/tests && ./tests.sh
+
+.include <bsd.port.mk>

science/elk/distinfo

@@ -0,0 +1,3 @@
+TIMESTAMP = 1537690777
+SHA256 (elk-chemistry/elk-5.2.14.tgz) = fc74362c2f0899ea8c26a023e3fd6d8a37ac2092405c03244366a81ae7d9fe2d
+SIZE (elk-chemistry/elk-5.2.14.tgz) = 3910868

science/elk/files/make.inc.in

@@ -0,0 +1,14 @@
+
+MAKE = %%GMAKE%%
+F90 = %%FC%%
+F90_OPTS = -O3 -ffast-math -funroll-loops %%OPENMP_FLAGS%%
+F77 = %%FC%%
+F77_OPTS = -O3 -ffast-math -funroll-loops %%OPENMP_FLAGS%%
+AR = ar
+LIB_SYS = 
+LIB_LPK = lapack.a blas.a
+LIB_FFT = fftlib.a
+SRC_OMP = 
+SRC_MPI = mpi_stub.f90
+SRC_libxc = libxcifc_stub.f90
+SRC_FFT = zfftifc.f90

science/elk/files/patch-src_Makefile

@@ -0,0 +1,11 @@
+--- src/Makefile.orig	2018-09-23 04:08:15 UTC
++++ src/Makefile
+@@ -175,7 +175,7 @@ EXE = elk
+ # Targets
+ #-------------------------------------------------------------------------------
+ elk:	$(OBJ)
+-	$(F90) $(F90_OPTS) -o $(EXE) $(OBJ) $(LIB_LPK) $(LIB_FFT) $(LIB_libxc) \
++	$(F90) $(F90_OPTS) -o $(EXE) $(LDFLAGS) $(OBJ) $(LIB_LPK) $(LIB_FFT) $(LIB_libxc) \
+          $(LIB_SYS)
+ 
+ blas:

science/elk/patch-Makefile

@@ -0,0 +1,9 @@
+--- Makefile.orig	2018-09-23 03:56:50 UTC
++++ Makefile
+@@ -1,5 +1,5 @@
+ 
+-MAKE = make
++xMAKE = make
+ 
+ include make.inc
+ 

science/elk/pkg-descr

@@ -0,0 +1,7 @@
+An all-electron full-potential linearised augmented-plane wave (LAPW) code with
+many advanced features. Written originally at Karl-Franzens-Universitat Graz as
+a milestone of the EXCITING EU Research and Training Network, the code is
+designed to be as simple as possible so that new developments in the field of
+density functional theory (DFT) can be added quickly and reliably.
+
+WWW: http://elk.sourceforge.net/