| 1 | # -*- 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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| 2 | # $Id$ |
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| 3 | |
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| 4 | PortSystem 1.0 |
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| 5 | PortGroup compilers 1.0 |
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| 6 | |
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| 7 | name atompaw |
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| 8 | version 4.0.0.13 |
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| 9 | categories science |
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| 10 | platforms darwin |
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| 11 | license GPL-3 |
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| 12 | maintainers gmail.com:cram5431 \ |
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| 13 | openmaintainer |
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| 14 | |
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| 15 | description Software for generating PAW atomic datasets to be used by first-principle simulation codes |
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| 16 | |
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| 17 | long_description ATOMPAW is a program to be used for the generation of atomic datasets \ |
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| 18 | needed by first-principles simulation software based on the \ |
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| 19 | "Projector Augmented-Wave" (PAW) approach, which computes \ |
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| 20 | the electronic structure of materials within the Density-Functional theory. \ |
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| 21 | ATOMPAW produces, for a given atomic species, a set of basis and projectors \ |
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| 22 | functions, as well as some additional atomic data stored in a PAW dataset \ |
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| 23 | (text file). PAW datasets can be written in a XML file (conforming to XML-PAW \ |
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| 24 | standard) or in several proprietary formats (ABINIT, SOCORRO, Quantum Espresso, ...). |
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| 25 | |
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| 26 | master_sites http://users.wfu.edu/natalie/papers/pwpaw |
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| 27 | homepage ${master_sites}/man.html |
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| 28 | |
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| 29 | checksums rmd160 e048e8b6aba42b302448d9a39e779bc9c1868695 \ |
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| 30 | sha256 cbd73f11f3e9cc3ff2e5f3ec87498aeaf439555903d0b95a72f3b0a021902020 |
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| 31 | |
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| 32 | compilers.choose fc |
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| 33 | compilers.setup require_fortran |
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| 34 | configure.optflags -O3 |
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| 35 | if {[fortran_variant_name] eq "g95"} { |
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| 36 | configure.fcflags-append -ffree-line-length-huge |
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| 37 | } else { |
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| 38 | configure.fcflags-append -ffree-line-length-none |
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| 39 | } |
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| 40 | |
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| 41 | #apparently, parallel build does not work |
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| 42 | #not an issue; this is a small code |
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| 43 | use_parallel_build no |
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| 44 | |
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| 45 | default_variants +libxc |
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| 46 | |
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| 47 | if {![variant_isset accelerate] && ![variant_isset atlas] && ![variant_isset openblas]} { |
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| 48 | default_variants-append +accelerate |
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| 49 | } |
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| 50 | |
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| 51 | variant accelerate conflicts atlas openblas description {Build with linear algebra from built-in Accelerate framework} { |
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| 52 | depends_lib-append port:veclibfort |
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| 53 | configure.args-append --with-linalg-libs=-lveclibfort |
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| 54 | } |
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| 55 | |
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| 56 | variant atlas conflicts accelerate openblas description {Build with linear algebra from ATLAS} { |
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| 57 | depends_lib-append port:atlas |
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| 58 | configure.args-append --with-linalg-libs=-lsatlas |
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| 59 | } |
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| 60 | |
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| 61 | variant openblas conflicts accelerate atlas description {Build with linear algebra from OpenBLAS} { |
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| 62 | # allow OpenBLAS-devel too |
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| 63 | depends_lib-append path:lib/libopenblas.dylib:OpenBLAS |
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| 64 | require_active_variants path:lib/libopenblas.dylib:OpenBLAS lapack |
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| 65 | configure.args-append --with-linalg-libs=-lopenblas |
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| 66 | } |
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| 67 | |
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| 68 | variant libxc description {Build with support for libXC exchange-correlation library} { |
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| 69 | depends_lib-append port:libxc |
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| 70 | compilers.enforce_fortran libxc |
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| 71 | configure.args-append --enable-libxc --with-libxc-libs="-L${prefix}/lib -lxc" |
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| 72 | # style for libxc 2.2.x: |
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| 73 | # configure.args-append --with-libxc-libs="-L${prefix}/lib -lxc -lxcf90" |
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| 74 | configure.args-append --with-libxc-incs="-I${prefix}/include" |
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| 75 | } |
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| 76 | |
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| 77 | #universal variant not allowed for libxc |
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| 78 | universal_variant no |
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| 79 | |
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| 80 | #there is no check yet that results are correct |
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| 81 | test.run yes |
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| 82 | test.cmd src/atompaw |
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| 83 | test.target < example/F/lda/F.input |
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| 84 | |
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| 85 | pre-configure { |
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| 86 | configure.args-append FCCPP="${configure.cc} -E -ansi" |
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| 87 | } |
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| 88 | |
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| 89 | livecheck.type regex |
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| 90 | livecheck.url ${master_sites} |
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| 91 | livecheck.regex atompaw-(\[0-9.\]+).tar.gz |
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