[145312] trunk/dports/science

[dstrubbe at macports.org]

Revision: 145312
          https://trac.macports.org/changeset/145312
Author:   dstrubbe at 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
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