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74 lines
2.7 KiB
Tcl
74 lines
2.7 KiB
Tcl
# -*- 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
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PortGroup compilers 1.0
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PortGroup linear_algebra 1.0
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name atompaw
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version 4.1.0.6
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revision 1
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categories science
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platforms darwin
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license GPL-3
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maintainers {gmail.com:cram5431 @mtorrent} \
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openmaintainer
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description Software for generating PAW atomic datasets to be used by first-principle simulation codes
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long_description ATOMPAW is a program to be used for the generation of atomic datasets \
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needed by first-principles simulation software based on the \
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"Projector Augmented-Wave" (PAW) approach, which computes \
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the electronic structure of materials within the Density-Functional theory. \
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ATOMPAW produces, for a given atomic species, a set of basis and projectors \
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functions, as well as some additional atomic data stored in a PAW dataset \
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(text file). PAW datasets can be written in a XML file (conforming to XML-PAW \
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standard) or in several proprietary formats (ABINIT, SOCORRO, Quantum Espresso, ...).
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master_sites http://users.wfu.edu/natalie/papers/pwpaw
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homepage ${master_sites}/man.html
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checksums rmd160 a0d6a1c852e2b3e057ce06be6af33c9be78f2ff9 \
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sha256 42a46c0569367c0b971fbc3dcaf5eaec7020bdff111022b6f320de9f11c41c2c \
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size 5648591
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compilers.choose fc
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compilers.setup require_fortran
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configure.optflags -O3
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if {[fortran_variant_name] eq "g95"} {
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configure.fcflags-append -ffree-line-length-huge
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} else {
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configure.fcflags-append -ffree-line-length-none
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}
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#apparently, parallel build does not work
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#not an issue; this is a small code
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use_parallel_build no
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default_variants +libxc
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pre-configure {
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configure.args-append --with-linalg-libs=${linalglib}
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}
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variant libxc description {Build with support for libXC exchange-correlation library} {
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depends_lib-append port:libxc4
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compilers.enforce_fortran libxc4
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configure.args-append --enable-libxc --with-libxc-prefix=${prefix}
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}
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#universal variant not allowed for libxc
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universal_variant no
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#there is no check yet that results are correct
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test.run yes
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test.cmd src/atompaw
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test.target < example/F/lda/F.input
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pre-configure {
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configure.args-append FCCPP="${configure.cc} -E -ansi"
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}
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livecheck.type regex
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livecheck.url ${master_sites}
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livecheck.regex atompaw-(\[0-9.\]+).tar.gz
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