casa-mp-base
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David Strubbe authored bad0168dcf6
| 1 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 |
| 2 2 | |
| 3 3 | PortSystem 1.0 |
| 4 4 | PortGroup compilers 1.0 |
| 5 5 | PortGroup linear_algebra 1.0 |
| 6 6 | |
| 7 7 | name atompaw |
| 8 - | version 4.0.1.0 |
| 8 + | version 4.1.0.2 |
| 9 9 | categories science |
| 10 10 | platforms darwin |
| 11 11 | license GPL-3 |
| 12 12 | maintainers gmail.com:cram5431 \ |
| 13 13 | openmaintainer |
| 14 14 | |
| 15 15 | description Software for generating PAW atomic datasets to be used by first-principle simulation codes |
| 16 16 | |
| 17 17 | long_description ATOMPAW is a program to be used for the generation of atomic datasets \ |
| 18 18 | needed by first-principles simulation software based on the \ |
| 19 19 | "Projector Augmented-Wave" (PAW) approach, which computes \ |
| 20 20 | the electronic structure of materials within the Density-Functional theory. \ |
| 21 21 | ATOMPAW produces, for a given atomic species, a set of basis and projectors \ |
| 22 22 | functions, as well as some additional atomic data stored in a PAW dataset \ |
| 23 23 | (text file). PAW datasets can be written in a XML file (conforming to XML-PAW \ |
| 24 24 | standard) or in several proprietary formats (ABINIT, SOCORRO, Quantum Espresso, ...). |
| 25 25 | |
| 26 26 | master_sites http://users.wfu.edu/natalie/papers/pwpaw |
| 27 27 | homepage ${master_sites}/man.html |
| 28 28 | |
| 29 - | checksums rmd160 3c1170a8b0f35004441435fc3a6d8cf53eeffc17 \ |
| 30 - | sha256 aa6fad85d66bcd7ade6256a352a586e8e202e5fe2a5f0a6294fcc356720e4dc7 |
| 29 + | checksums rmd160 1871a1f97bf91a07be618e1bc8015deecac6e23b \ |
| 30 + | sha256 d96b73442a3b6281f73c45dd1ab1af3d6a50e607497265d41ea6303bdf570807 \ |
| 31 + | size 5642390 |
| 31 32 | |
| 32 33 | compilers.choose fc |
| 33 34 | compilers.setup require_fortran |
| 34 35 | configure.optflags -O3 |
| 35 36 | if {[fortran_variant_name] eq "g95"} { |
| 36 37 | configure.fcflags-append -ffree-line-length-huge |
| 37 38 | } else { |
| 38 39 | configure.fcflags-append -ffree-line-length-none |
| 39 40 | } |
| 40 41 | |
| 44 45 | |
| 45 46 | default_variants +libxc |
| 46 47 | |
| 47 48 | pre-configure { |
| 48 49 | configure.args-append --with-linalg-libs=${linalglib} |
| 49 50 | } |
| 50 51 | |
| 51 52 | variant libxc description {Build with support for libXC exchange-correlation library} { |
| 52 53 | depends_lib-append port:libxc |
| 53 54 | compilers.enforce_fortran libxc |
| 54 - | configure.args-append --with-libxc-libs="-L${prefix}/lib -lxc -lxcf90" |
| 55 - | configure.args-append --with-libxc-incs="-I${prefix}/include" |
| 55 + | configure.args-append --with-libxc-prefix=${prefix} |
| 56 56 | } |
| 57 57 | |
| 58 58 | #universal variant not allowed for libxc |
| 59 59 | universal_variant no |
| 60 60 | |
| 61 61 | #there is no check yet that results are correct |
| 62 62 | test.run yes |
| 63 63 | test.cmd src/atompaw |
| 64 64 | test.target < example/F/lda/F.input |
| 65 65 | |