PORTNAME=	votca
DISTVERSIONPREFIX=	v
DISTVERSION=	2021
CATEGORIES=	science

MAINTAINER=	yuri@FreeBSD.org
COMMENT=	CSG and XTP: libraries for atomistic simulations

LICENSE=	APACHE20

BROKEN_i386=	undefined reference to `__atomic_load'

BUILD_DEPENDS=	bash:shells/bash \
		lmp:science/lammps
RUN_DEPENDS=	bash:shells/bash
LIB_DEPENDS=	libboost_program_options.so:devel/boost-libs \
		libecpint.so:science/libecpint \
		libexpat.so:textproc/expat2 \
		libfftw3.so:math/fftw3 \
		libgromacs_d.so:science/gromacs \
		libhdf5.so:science/hdf5 \
		libint2.so:science/libint2 \
		libsz.so:science/szip \
		libxc.so:science/libxc

USES=		cmake compiler:c++14-lang eigen:3 perl5 pkgconfig python:run \
		shebangfix
USE_LDCONFIG=	yes

USE_GITHUB=	yes
GH_TUPLE=	\
		votca:tools:6c83772:tools/tools \
		votca:csg:253f1e5:csg/csg \
		votca:xtp:9df5eb4:xtp/xtp \
		votca:csg-tutorials:0bbe9db:csg_tutorials/csg-tutorials \
		votca:xtp-tutorials:4e36006:xtp_tutorials/xtp-tutorials

SHEBANG_GLOB=	*.sh *.pl *.py
SHEBANG_FILES=	csg/scripts/csg_call.in csg/scripts/csg_inverse.in \
		tools/scripts/votca_compare.in tools/scripts/votca_help2doc.in \
		xtp/scripts/xtp_update_mapfile.in xtp/scripts/xtp_basisset.in xtp/share/benchmark/xtp_benchmark.in xtp/scripts/xtp_autogen_mapping.in \
		xtp/scripts/xtp_qmmm2qm.in

CMAKE_ON=	BUILD_XTP

OPTIONS_DEFINE=		APPS
OPTIONS_DEFAULT=	APPS
OPTIONS_SUB=		yes

APPS_DESC=		Build applications
APPS_CMAKE_BOOL=	BUILD_CSGAPPS

do-test:
	@cd ${BUILD_WRKSRC} && \
		${SETENV} ${CONFIGURE_ENV} ${CMAKE_BIN} ${CMAKE_ARGS} -DENABLE_TESTING:BOOL=ON ${CMAKE_SOURCE_PATH} && \
		${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} ${ALL_TARGET} && \
		${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} test

.include <bsd.port.mk>