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# $FreeBSD$
PORTNAME= quantum-espresso
DISTVERSIONPREFIX= qe-
DISTVERSION= 6.3
PORTREVISION= 1
CATEGORIES= science
MASTER_SITES= http://www.quantum-espresso.org/wp-content/uploads/upf_files/:pp
DIST_SUBDIR= ${PORTNAME}
EXTRACT_ONLY= ${DISTNAME}${EXTRACT_SUFX}
MAINTAINER= yuri@FreeBSD.org
COMMENT= Package for research in electronic structure, simulation, optimization
LICENSE= GPLv2
LICENSE_FILE= ${WRKSRC}/License
BUILD_DEPENDS= fox-xml>0:textproc/fox-xml \
bash:shells/bash
LIB_DEPENDS= libmpich.so:net/mpich2 \
libblas.so:math/blas \
liblapack.so:math/lapack
USES= fortran gmake python shebangfix
SHEBANG_FILES= configure PW/tools/cell2ibrav.py
GNU_CONFIGURE= yes
USE_GITHUB= yes
GH_ACCOUNT= QEF
GH_PROJECT= q-e
MAKE_ARGS= TOPDIR=${WRKSRC}
BINARY_ALIAS= make=gmake cpp=/usr/local/bin/cpp${GCC_DEFAULT}
FFLAGS+= -x f95-cpp-input
LDFLAGS+= ${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgfortran.so -lm
MAKE_JOBS_UNSAFE= yes # https://github.com/QEF/q-e/issues/9
# pseudo potentials used in calculations
PSEUDO_LIST= Al.pbe-n-rrkjus_psl.0.1.UPF Al.pbe-n-van.UPF Al.pbe-rrkj.UPF Al.pz-vbc.UPF As.pz-bhs.UPF Au.rel-pz-kjpaw.UPF \
B.pbe-n-kjpaw_psl.0.1.UPF B.pbe-n-kjpaw_psl.0.1.upf B.pz-vbc.UPF C.pbe-hgh.UPF C.pbe-n-rrkjus_psl.0.1.UPF C.pbe-rrkjus.UPF \
C.pz-kjpaw.UPF C.pz-rrkjus.UPF C.pz-van_ak.UPF C.pz-vbc.UPF C.tpss-mt.UPF Co.pbe-nd-rrkjus.UPF Cu.pbe-kjpaw.UPF \
Cu.pz-d-rrkjus.UPF Fe.pz-nd-rrkjus.UPF Fe.rel-pbe-kjpaw.UPF Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF H.blyp-vbc.UPF H.pbe-kjpaw.UPF \
H.pbe-rrkjus.UPF H.pbe-van_ak.UPF H.pz-kjpaw.UPF H.pz-vbc.UPF H.tpss-mt.UPF Mg.pbe-n-kjpaw_psl.0.3.0.upf \
Mg.pz-n-vbc.UPF N.blyp-mt.UPF N.pbe-kjpaw.UPF N.pbe-n-kjpaw_psl.0.1.UPF N.pz-vbc.UPF Ni.pbe-nd-rrkjus.UPF Ni.pz-nd-rrkjus.UPF \
O.blyp-mt.UPF O.pbe-hgh.UPF O.pbe-kjpaw.UPF O.pbe-rrkjus.UPF O.pbe-van_ak.UPF O.pz-rrkjus.UPF O.pz-van_ak.UPF \
Pb.pz-d-van.UPF Pt.rel-pz-n-rrkjus.UPF Si.pbe-rrkj.UPF \
Si.pz-vbc.UPF Ti.pz-sp-van_ak.UPF Zn.pbe-d-hgh.UPF
.for pp in ${PSEUDO_LIST}
DISTFILES+= ${pp}:pp
.endfor
post-extract:
@${RM} ${WRKSRC}/archive/lapack-3.6.1.tgz
@cd ${WRKSRC} && ${MKDIR} FoX && ${LN} -s ${LOCALBASE}/include FoX/finclude
pre-build:
@${REINPLACE_CMD} -i '' -e ' \
s|$$(CPP) $$(CPPFLAGS)|$$(CPP) -P -traditional $$(CPPFLAGS)| ; \
s|LD *=.*|LD=${CC}| ; \
s|LAPACK_LIBS *=.*|LAPACK_LIBS=-L${LOCALBASE}/lib -llapack -lblas|' \
${WRKSRC}/make.inc
post-install:
cd ${WRKSRC} && ${COPYTREE_SHARE} pseudo ${STAGEDIR}${DATADIR}
.for pp in ${PSEUDO_LIST}
${INSTALL_DATA} ${DISTDIR}/${DIST_SUBDIR}/${pp} ${STAGEDIR}${DATADIR}/pseudo
.endfor
run-examples: build
.for c in PP PW PWCOND PHonon
@cd ${WRKSRC}/$c/examples && PREFIX=${STAGEDIR}${PREFIX} ./run_all_examples
.endfor
.include <bsd.port.mk>
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