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             6.4.1

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

master_sites        https://gitlab.com/QEF/q-e/-/archive/qe-${version}

checksums           rmd160  792ecd97ee33fab46faa9a653cbee9bed18d5999 \

                    sha256  b0d7e9f617b848753ad923d8c6ca5490d5d82495f82b032b71a0ff2f2e9cfa08 \

                    size    83100337

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depends_lib-append  port:fftw-3

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distname            q-e-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

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compilers.choose    cc fc

# g95 is not compatible with OpenMP

mpi.setup           default require_fortran -g95

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configure.optflags  -O3

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pre-test {

    if {[mpi_variant_isset]} {

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

            set njobs $result

            set n2jobs [expr {$result*2}]

        } else {

            set njobs 1

            set n2jobs 1

        }

        reinplace -W ${worksrcpath} "s|PARA_PREFIX=\" \"||" environment_variables

        reinplace -W ${worksrcpath} "s|PARA_PREFIX=\"mpirun -np 4\"|PARA_PREFIX=\"${mpi.exec} -n ${njobs}\"|" environment_variables

        reinplace -W ${worksrcpath} "s|PARA_IMAGE_PREFIX=\"mpirun -np 4\"|PARA_IMAGE_PREFIX=\"${mpi.exec} -n ${n2jobs}\"|" environment_variables

    }

}

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# there is now a testsuite, 'make test-suite'

test.run            yes

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# note: this will download some pseudopotentials and maybe other stuff