Revision: 145312 https://trac.macports.org/changeset/145312 Author: dstrubbe@macports.org Date: 2016-01-31 07:52:57 -0800 (Sun, 31 Jan 2016) Log Message: ----------- atompaw: New port. Closes ticket #50474. Added Paths: ----------- trunk/dports/science/atompaw/ trunk/dports/science/atompaw/Portfile Added: trunk/dports/science/atompaw/Portfile =================================================================== --- trunk/dports/science/atompaw/Portfile (rev 0) +++ trunk/dports/science/atompaw/Portfile 2016-01-31 15:52:57 UTC (rev 145312) @@ -0,0 +1,91 @@ +# -*- 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 compilers 1.0 + +name atompaw +version 4.0.0.12 +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 ${master_sites}/man.html + +checksums rmd160 9afefbceb0c29560c8760874b79ed0b4a3fa7338 \ + sha256 693826cc5211cef965a619446a031d2207db45c3a570f470b685cb8ad538c2d5 + +compilers.choose fc +compilers.setup require_fortran +configure.optflags -O3 +if {[fortran_variant_name] eq "g95"} { + configure.fcflags-append -ffree-line-length-huge +} else { + configure.fcflags-append -ffree-line-length-none +} + +#apparently, parallel build does not work +#not an issue; this is a small code +use_parallel_build no + +default_variants +libxc + +if {![variant_isset accelerate] && ![variant_isset atlas] && ![variant_isset openblas]} { + default_variants-append +accelerate +} + +variant accelerate conflicts atlas openblas description {Build with linear algebra from built-in Accelerate framework} { + depends_lib-append port:veclibfort + configure.args-append --with-linalg-libs=-lveclibfort +} + +variant atlas conflicts accelerate openblas description {Build with linear algebra from ATLAS} { + depends_lib-append port:atlas + configure.args-append --with-linalg-libs=-lsatlas +} + +variant openblas conflicts accelerate atlas description {Build with linear algebra from OpenBLAS} { + # allow OpenBLAS-devel too + depends_lib-append path:lib/libopenblas.dylib:OpenBLAS + require_active_variants path:lib/libopenblas.dylib:OpenBLAS lapack + configure.args-append --with-linalg-libs=-lopenblas +} + +variant libxc description {Build with support for libXC exchange-correlation library} { + depends_lib-append port:libxc + compilers.enforce_fortran libxc + configure.args-append --enable-libxc --with-libxc-libs="-L${prefix}/lib -lxc" +# style for libxc 2.2.x: +# configure.args-append --with-libxc-libs="-L${prefix}/lib -lxc -lxcf90" + configure.args-append --with-libxc-incs="-I${prefix}/include" +} + +#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 Property changes on: trunk/dports/science/atompaw/Portfile ___________________________________________________________________ Added: svn:keywords + Id Added: svn:eol-style + native