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           compilers 1.0

PortGroup           linear_algebra 1.0

​

name                atompaw

version             4.1.0.3

categories          science

platforms           darwin

license             GPL-3

maintainers         gmail.com:cram5431 \

                    openmaintainer

​

description         Software for generating PAW atomic datasets to be used by first-principle simulation codes

​

long_description    ATOMPAW is a program to be used for the generation of atomic datasets \

                    needed by first-principles simulation software based on the \

                    "Projector Augmented-Wave" (PAW) approach, which computes \

                    the electronic structure of materials within the Density-Functional theory. \

                    ATOMPAW produces, for a given atomic species, a set of basis and projectors \

                    functions, as well as some additional atomic data stored in a PAW dataset \

                    (text file). PAW datasets can be written in a XML file (conforming to XML-PAW \

                    standard) or in several proprietary formats (ABINIT, SOCORRO, Quantum Espresso, ...).

​

master_sites        http://users.wfu.edu/natalie/papers/pwpaw

homepage            ${master_sites}/man.html

​

checksums           rmd160  b9d47bf772f15c67f0ca501bffe07439cbd24c07 \

                    sha256  b458b33b547902195b85d19c0e2c6e6582b8013a6e90cc0cd352d5e09adbb283 \

                    size    5642872

​

compilers.choose    fc

compilers.setup     require_fortran

configure.optflags  -O3

if {[fortran_variant_name] eq "g95"} {

    configure.fcflags-append -ffree-line-length-huge

} else {

    configure.fcflags-append -ffree-line-length-none

}

​

#apparently, parallel build does not work

#not an issue; this is a small code

use_parallel_build  no

​

default_variants +libxc

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pre-configure {

    configure.args-append   --with-linalg-libs=${linalglib}

}

​

variant libxc description {Build with support for libXC exchange-correlation library} {

    depends_lib-append      port:libxc4

    compilers.enforce_fortran libxc4

    configure.args-append   --enable-libxc --with-libxc-prefix=${prefix}

}

​

#universal variant not allowed for libxc

universal_variant   no

​

#there is no check yet that results are correct

test.run            yes

test.cmd            src/atompaw

test.target         < example/F/lda/F.input

​

pre-configure {

    configure.args-append  FCCPP="${configure.cc} -E -ansi"

}

​

livecheck.type      regex

livecheck.url       ${master_sites}

livecheck.regex     atompaw-(\[0-9.\]+).tar.gz