[131693] trunk/dports/science

[dstrubbe at macports.org]

Revision: 131693
          https://trac.macports.org/changeset/131693
Author:   dstrubbe at macports.org
Date:     2015-01-15 11:17:59 -0800 (Thu, 15 Jan 2015)
Log Message:
-----------
ape: add new port. Fixes ticket #40580.

Added Paths:
-----------
    trunk/dports/science/ape/
    trunk/dports/science/ape/Portfile
    trunk/dports/science/ape/files/
    trunk/dports/science/ape/files/patch-src-parser_symbols.F90.diff

Added: trunk/dports/science/ape/Portfile
===================================================================
--- trunk/dports/science/ape/Portfile	                        (rev 0)
+++ trunk/dports/science/ape/Portfile	2015-01-15 19:17:59 UTC (rev 131693)
@@ -0,0 +1,66 @@
+# -*- 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                ape
+version             2.2.0
+categories          science
+platforms           darwin
+license             GPL-2+
+maintainers         dstrubbe
+
+description         A tool for generating atomic pseudopotentials within a Density-Functional Theory framework.
+long_description    APE (Atomic Pseudopotentials Engine) is a computer package designed to generate \
+                    and test norm-conserving pseudo-potentials within Density Functional Theory. \
+                    The generated pseudo-potentials can be either non-relativistic, scalar \
+                    relativistic or fully relativistic and can explicitly include \
+                    semi-core states. A wide range of exchange-correlation functionals is included. \
+                    APE can generate pseudopotential files for use with SIESTA, Abinit, Octopus, \
+                    and Quantum Espresso.
+homepage            http://www.tddft.org/programs/APE
+master_sites        ${homepage}/sites/default/files
+
+checksums           rmd160  4f6e5ed09f354cfec12420354abf4346a9993d3e \
+                    sha256  6a64756cf53c89b99cb311f0ef2cd48ebc97474310bb99bac36f0f85a97d3d20
+
+depends_lib         port:libxc port:gsl
+
+configure.args      --with-libxc-prefix=${prefix}
+configure.optflags  -O3
+
+# uses C too, could introduce variants for that too.
+compilers.choose    fc
+compilers.setup     require_fortran -g95
+
+# g95 is disabled because of constructs regarded as illegal by this compiler.
+# :info:build In file mesh_ape.f90:58
+# :info:build
+# :info:build     integer, private :: type !mesh type
+# :info:build                     1
+# :info:build Error: PRIVATE attribute at (1) is not allowed in a TYPE definition
+
+compilers.enforce_fortran libxc
+# libxc does not have universal variant, so APE cannot either
+universal_variant   no
+
+# Note: numerous tests will probably fail.
+test.run            yes
+test.target         check
+
+# APE configure script does not set or check FCCPP automatically.
+pre-configure {
+#    if {[variant_isset g95]} {
+#        configure.args-append  FCCPP="${configure.cc} -P -E -ansi"
+#    } else {
+        configure.args-append  FCCPP="${configure.cc} -E -ansi"
+#    }
+}
+
+# make compatible with libxc 2.1.x
+patchfiles          patch-src-parser_symbols.F90.diff
+
+livecheck.type      regex
+livecheck.url       ${homepage}
+livecheck.regex     New version (\[0-9.\]+)</a>


Property changes on: trunk/dports/science/ape/Portfile
___________________________________________________________________
Added: svn:keywords
   + Id
Added: svn:eol-style
   + native

Added: trunk/dports/science/ape/files/patch-src-parser_symbols.F90.diff
===================================================================
--- trunk/dports/science/ape/files/patch-src-parser_symbols.F90.diff	                        (rev 0)
+++ trunk/dports/science/ape/files/patch-src-parser_symbols.F90.diff	2015-01-15 19:17:59 UTC (rev 131693)
@@ -0,0 +1,13 @@
+--- src/parser_symbols.F90.orig 2015-01-15 13:21:31.000000000 -0500
++++ src/parser_symbols.F90      2015-01-15 13:19:05.000000000 -0500
+@@ -250,8 +250,8 @@
+     call oct_parse_putsym("gga_k_yt65",      XC_GGA_K_YT65)
+     call oct_parse_putsym("gga_k_baltin",    XC_GGA_K_BALTIN)
+     call oct_parse_putsym("gga_k_lieb",      XC_GGA_K_LIEB)
++    call oct_parse_putsym("gga_k_absr1",     XC_GGA_K_ABSP1)
++    call oct_parse_putsym("gga_k_absr2",     XC_GGA_K_ABSP2)
+-    call oct_parse_putsym("gga_k_absr1",     XC_GGA_K_ABSR1)
+-    call oct_parse_putsym("gga_k_absr2",     XC_GGA_K_ABSR2)
+     call oct_parse_putsym("gga_k_gr",        XC_GGA_K_GR)
+     call oct_parse_putsym("gga_k_ludena",    XC_GGA_K_LUDENA)
+     call oct_parse_putsym("gga_k_gp85",      XC_GGA_K_GP85)
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