# -*- 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 PortSystem 1.0 PortGroup compilers 1.0 PortGroup linear_algebra 1.0 name atompaw version 4.1.0.6 revision 1 categories science platforms darwin license GPL-3 maintainers {gmail.com:cram5431 @mtorrent} \ 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 ${master_sites}/man.html checksums rmd160 a0d6a1c852e2b3e057ce06be6af33c9be78f2ff9 \ sha256 42a46c0569367c0b971fbc3dcaf5eaec7020bdff111022b6f320de9f11c41c2c \ size 5648591 compilers.choose fc compilers.setup require_fortran configure.optflags -O3 if {[fortran_variant_name] eq "g95"} { configure.fcflags-append -ffree-line-length-huge } else { configure.fcflags-append -ffree-line-length-none } #apparently, parallel build does not work #not an issue; this is a small code use_parallel_build no default_variants +libxc pre-configure { configure.args-append --with-linalg-libs=${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