casa-mp-base

# -*- coding: utf-8; mode: tcl; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4 -*- vim:fenc=utf-8:ft=tcl:et:sw=4:ts=4:sts=4

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PortSystem          1.0

PortGroup           mpi 1.0

PortGroup           linear_algebra 1.0

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name                quantum-espresso

version             6.2

revision            1

categories          science

platforms           darwin

license             GPL-2

maintainers         {dstrubbe @dstrubbe} openmaintainer

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description         Plane-wave density-functional theory code

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long_description    An integrated suite of open-source computer codes for electronic-structure \

                    calculations and materials modeling at the nanoscale. It is based on density-functional \

                    theory, plane waves, and pseudopotentials. \

                    This package will build pw, pp, ld1, upf, cp, and ph.

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homepage            http://www.quantum-espresso.org

# get link from http://www.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse&frs_package_id=18

set url http://www.qe-forge.org/gf/download/frsrelease/244

master_sites        ${url}/1114:espresso ${url}/1115:examples

distfiles           qe-${version}${extract.suffix}:espresso \

                    qe-${version}-examples${extract.suffix}:examples

checksums           qe-${version}${extract.suffix} \

    rmd160  43b37a7f4bc22c2c02fad6d3c3d259a348d516aa \

    sha256  c5b7db155e01ebfba2c7977df94bd6e70ca8fe9fb51fb08aa2a8a3ef4398325d \

    qe-${version}-examples${extract.suffix} \

    rmd160  ab9d1411fe1349380dbd9f2494172d7248b2f425 \

    sha256  b98a99edde9bbe199469e9d354206383ea3e8a5b0cc90efbbfe40fae040fc225

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depends_lib-append  port:fftw-3

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distname qe-${version}

use_autoconf        yes

autoconf.args       -i

autoconf.dir        ${worksrcpath}/install

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patchfiles          \

    patch-install-m4-x_ac_qe_f90.m4.diff \

    patch-install-m4-x_ac_qe_mpif90.m4.diff \

    patch-Makefile.diff

​

compilers.choose    cc fc

# g95 is not compatible with OpenMP

mpi.setup           default require_fortran -g95

​

configure.optflags  -O3

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post-extract {

    file mkdir ${worksrcpath}/Examples

    move ${worksrcpath}/../PW/examples     ${worksrcpath}/PW/

    move ${worksrcpath}/../PHonon/examples ${worksrcpath}/PHonon/

    move ${worksrcpath}/../PP/examples     ${worksrcpath}/PP/

}

​

pre-test {

    if {[mpi_variant_isset]} {

        if {![catch {sysctl hw.ncpu} result]} {

            set njobs $result