New port: science/octopus: Scientific program aimed at the ab initio virtual experimentation

svn path=/head/; revision=477973

science/Makefile

@@ -131,6 +131,7 @@
     SUBDIR += netcdf-fortran
     SUBDIR += nifticlib
     SUBDIR += nwchem
+    SUBDIR += octopus
     SUBDIR += openbabel
     SUBDIR += openkim
     SUBDIR += openstructure

science/octopus/Makefile

@@ -0,0 +1,37 @@
+# $FreeBSD$
+
+PORTNAME=	octopus
+DISTVERSION=	8.2
+CATEGORIES=	science
+MASTER_SITES=	http://www.tddft.org/programs/${PORTNAME}/download/${DISTVERSION}/
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Scientific program aimed at the ab initio virtual experimentation
+
+LICENSE=	GPLv2
+
+BUILD_DEPENDS=	bash:shells/bash
+LIB_DEPENDS=	libarpack.so:math/arpack \
+		libblas.so:math/blas \
+		libfftw3.so:math/fftw3 \
+		libfontconfig.so:x11-fonts/fontconfig \
+		libfreetype.so:print/freetype2 \
+		libgd.so:graphics/gd \
+		libgsl.so:math/gsl \
+		liblapack.so:math/lapack \
+		libpng16.so:graphics/png \
+		libtiff.so:graphics/tiff \
+		libwebp.so:graphics/webp \
+		libxc.so:science/libxc
+
+USES=		compiler:c++11-lang fortran gmake jpeg localbase:ldflags
+GNU_CONFIGURE=	yes
+CONFIGURE_SHELL=	${PREFIX}/bin/bash
+USE_CXXSTD=	c++11
+
+FCFLAGS+=	-I${LOCALBASE}/include -ffree-line-length-none
+
+post-stage: # https://gitlab.com/octopus-code/octopus/issues/108
+	@${RM} ${STAGEDIR}${PREFIX}/include/yaml.h
+
+.include <bsd.port.mk>

science/octopus/distinfo

@@ -0,0 +1,3 @@
+TIMESTAMP = 1534990206
+SHA256 (octopus-8.2.tar.gz) = 173539b05a9bb0ede83b9f5d42bc499e8a802b0c59af5b2a21eaf94f4fc0e47c
+SIZE (octopus-8.2.tar.gz) = 49317986

science/octopus/pkg-descr

@@ -0,0 +1,12 @@
+Octopus is a scientific program aimed at the ab initio virtual experimentation
+on a hopefully ever-increasing range of system types. Electrons are described
+quantum-mechanically within density-functional theory (DFT), in its
+time-dependent form (TDDFT) when doing simulations in time. Nuclei are described
+classically as point particles. Electron-nucleus interaction is described within
+the pseudopotential approximation.
+
+For optimal execution performance Octopus is parallelized using MPI and OpenMP
+and can scale to tens of thousands of processors. It also has support for
+graphical processing units (GPUs) through OpenCL and CUDA.
+
+WWW: http://octopus-code.org/wiki/Main_Page