New port: science/elk: All-electron full-potential linearised augment…

…ed-planewave code

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= [email protected]
+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/