# -*- 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
# $Id$

PortSystem          1.0
PortGroup           mpi 1.0
PortGroup           linear_algebra 1.0

name                quantum-espresso
version             6.0
categories          science
platforms           darwin
license             GPL-2
maintainers         dstrubbe openmaintainer

description         Plane-wave density-functional theory code

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.

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/224
master_sites        ${url}/1044:espresso ${url}/1043:examples
distfiles           qe-${version}${extract.suffix}:espresso \
                    qe-${version}-examples${extract.suffix}:examples
checksums           qe-${version}${extract.suffix} \
    rmd160  5e0246fc8e71472783de7a25cac507e2842c147b \
    sha256  2481d9291e4f85652af204c1b702caee8900a644fb62c8a510a8127e8571ba9d \
    qe-${version}-examples${extract.suffix} \
    rmd160  c9fad14013d20dfeec88d9e0e6bf8bd4682d73e2 \
    sha256  8f5e6b40fe5fedcbc45b9e039ba5d4fc0d0d51c5d0f81033376c33683f01fdbf

depends_lib-append  port:fftw-3

distname qe-${version}
use_autoconf        yes
autoconf.args       -i
autoconf.dir        ${worksrcpath}/install

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

post-extract {
    move ${worksrcpath}/../Examples    ${worksrcpath}
}

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 ${worksrcpath} "s|PARA_PREFIX=\" \"|PARA_PREFIX=\"${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
    }
}

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

# note: this will download some pseudopotentials and maybe other stuff
test {
    ui_msg "Running PW examples"
    system -W ${worksrcpath}/Examples/PW "./run_all_examples"

    # some PHonon tests will use gnuplot if available
    ui_msg "Running PHonon examples"
    system -W ${worksrcpath}/Examples/PHonon "./run_all_examples"
    ui_msg "Inspect logfile to see if tests passed."
}

# error has been found to occur for Examples/PW/vdWDF
# :info:test   running the graphite cell relaxation...application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3

configure.args-append   --prefix=${destroot}${prefix}/bin --with-scalapack=no

pre-configure {
    # using cpp separately does not work because it tries to output .f90 to .F90, which is the same file in OSX
    configure.args-append  FC=${configure.fc} F90FLAGS="${configure.fcflags} -x f95-cpp-input" \
        F77="${configure.fc}" FFLAGS="${configure.fflags}" F90="${configure.fc}" \
        CC="${configure.cc}" CFLAGS="${configure.cflags}" \
        BLAS_LIBS="${linalglib}" LAPACK_LIBS="${linalglib}" FFT_LIBS="${prefix}/lib/libfftw3.dylib"
    # install anything else? e.g. pseudos?
    if {[mpi_variant_isset]} {
        configure.args-append  --enable-parallel MPIF90="${configure.fc}"
    } else {
        configure.args-append  --disable-parallel
    }
}

variant scalapack description {Build with ScaLAPACK for parallel linear algebra} {
    depends_lib-append     port:scalapack
    configure.args-delete  --with-scalapack=no
    configure.args-append  SCALAPACK_LIBS="${prefix}/lib/libscalapack.dylib"
    if {![mpi_variant_isset]} {
        ui_error "+scalapack requires an MPI variant. Choose +mpich, +mpich_devel, +openmpi, or +openmpi_devel."
        return -code error "+scalapack requires an MPI variant."
    }
    mpi.enforce_variant     scalapack
}

if {[mpi_variant_isset]} {
    default_variants-append +scalapack
}

use_parallel_build yes
build.target  all-j
# as patched, builds pw pp ld1 upf ph

# threads (including fftw/blas)

#BEWARE: you are not using multi-threaded FFTs!

#variant threads description {Build with support for OpenMP threads} {
    # not compatible with g95. What about threaded FFTW3?
#    configure.args-append   --enable-openmp
#    configure.fcflags-append -fopenmp
#}

livecheck.type      regex
livecheck.url       ${homepage}/news/
livecheck.regex     Version (\[0-9.\]+) of Quantum ESPRESSO is available for download.