diff --git a/science/quantum-espresso/Makefile b/science/quantum-espresso/Makefile index b289745df57d..bb9981633487 100644 --- a/science/quantum-espresso/Makefile +++ b/science/quantum-espresso/Makefile @@ -1,82 +1,88 @@ PORTNAME= quantum-espresso DISTVERSIONPREFIX= qe- DISTVERSION= 7.3.1 +PORTREVISION= 1 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= Package for research in electronic structure, simulation, optimization WWW= https://www.quantum-espresso.org/ LICENSE= GPLv2 LICENSE_FILE= ${WRKSRC}/License BROKEN_armv6= fails to build: gfortran8: error: iotk_base_tmp.f90: No such file or directory BROKEN_armv7= fails to build: gfortran8: error: iotk_base_tmp.f90: No such file or directory BUILD_DEPENDS= fox-xml>0:textproc/fox-xml \ bash:shells/bash LIB_DEPENDS= libblas.so:math/blas \ libfftw3.so:math/fftw3 \ liblapack.so:math/lapack \ libopenblas.so:math/openblas USES= cmake fortran python shebangfix GNU_CONFIGURE= yes USE_GITHUB= yes GH_ACCOUNT= QEF GH_PROJECT= q-e GH_TUPLE= anharmonic:d3q:87685245bc5bc14f226fc18e5126305501b368e8:anharmonic_d3q/external/d3q \ pietrodelugas:fox:3453648e6837658b747b895bb7bef4b1ed2eac40:pietrodelugas_fox/external/fox \ Reference-LAPACK:lapack:12d825396fcef1e0a1b27be9f119f9e554621e55:Reference_LAPACK_lapack/external/lapack \ libmbd:libmbd:82005cbb65bdf5d32ca021848eec8f19da956a77:libmbd_libmbd/external/mbd \ QMCPACK:pw2qmcpack:f72ab25fa4ea755c1b4b230ae8074b47d5509c70:QMCPACK_pw2qmcpack/external/pw2qmcpack \ dceresoli:qe-gipaw:75b01b694c9ba4df55d294cacc27cf28591b2161:dceresoli_qe_gipaw/external/qe-gipaw \ wannier-developers:wannier90:1d6b187374a2d50b509e5e79e2cab01a79ff7ce1:wannier_developers_wannier90/external/wannier90 USE_GITLAB= nodefault GL_TUPLE= max-centre/components:devicexlib:a6b89ef:devxlib/external/devxlib SHEBANG_FILES= configure SHEBANG_GLOB= *.sh *.py #MAKE_ARGS= TOPDIR=${WRKSRC} #BINARY_ALIAS= make=gmake cpp=/usr/local/bin/cpp${GCC_DEFAULT} FFLAGS+= ${MPI_CFLAGS} LDFLAGS+= ${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgfortran.so -lm \ ${MPI_LIBS} BINARY_ALIAS= git=false wget=false curl=false OPTIONS_SINGLE= MPI OPTIONS_SINGLE_MPI= MPICH OPENMPI OPTIONS_DEFAULT= OPENMPI MPICH_USES= mpi:mpich OPENMPI_USES= mpi:openmpi .include . if ${GCC_DEFAULT} >= 10 FFLAGS+= -fallow-argument-mismatch # workaround for https://github.com/QEF/q-e/issues/34 . endif post-extract: @${RM} \ ${WRKSRC}/archive/lapack-3.6.1.tgz \ ${WRKSRC}/PP/src/bgw2pw.f90.orig @cd ${WRKSRC} && ${MKDIR} FoX && ${LN} -s ${LOCALBASE}/include FoX/finclude post-install: + # remove wannier90 binaries that come from the bundled wannier90 package (reported to the upstream vie e-mail on 2024-03-11) +.for p in wannier90.x postw90.x w90chk2chk.x + ${RM} ${STAGEDIR}${PREFIX}/bin/${p} +.endfor + # strip binaries @${STRIP_CMD} ${STAGEDIR}${PREFIX}/bin/*.x do-test: cd ${WRKSRC}/test-suite && ${GMAKE} run-tests run-examples: build .for c in PP PW PWCOND PHonon @cd ${WRKSRC}/$c/examples && PREFIX=${STAGEDIR}${PREFIX} ./run_all_examples .endfor .include diff --git a/science/quantum-espresso/pkg-plist b/science/quantum-espresso/pkg-plist index da365848bae6..b77c5445d589 100644 --- a/science/quantum-espresso/pkg-plist +++ b/science/quantum-espresso/pkg-plist @@ -1,1054 +1,1051 @@ bin/ZG.x bin/abcoeff_to_eps.x bin/all_currents.x bin/alpha2f.x bin/average.x bin/bands.x bin/bands_unfold.x bin/bse_main.x bin/casino2upf.x bin/cell2ibrav.x bin/cp.x bin/cppp.x bin/d3hess.x bin/disca.x bin/dos.x bin/dos_sp.x bin/dvscf_q2r.x bin/dynmat.x bin/ef.x bin/epa.x bin/epsilon.x bin/epsilon_Gaus.x bin/epw.x bin/epw_pp.py bin/ev.x bin/fd.x bin/fd_ef.x bin/fd_ifc.x bin/fermi_int_0.x bin/fermi_int_1.x bin/fermi_proj.x bin/fermi_velocity.x bin/fqha.x bin/fs.x bin/graph.x bin/gww.x bin/gww_fit.x bin/head.x bin/hgh2qe.x bin/hp.x bin/ibrav2cell.x bin/initial_state.x bin/kcw.x bin/kcwpp_interp.x bin/kcwpp_sh.x bin/kpoints.x bin/lambda.x bin/ld1.x bin/manycp.x bin/matdyn.x bin/memory_pw4gww.x bin/molecularnexafs.x 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