Moved from sci-chemistry/abinit to sci-physics/abinit.

9 files changed, 248 insertions, 0 deletions

diff --git a/sci-physics/abinit/ChangeLog b/sci-physics/abinit/ChangeLog
new file mode 100644
index 000000000000..0efa6a61f8ec
--- /dev/null
+++ b/sci-physics/abinit/ChangeLog
@@ -0,0 +1,21 @@
+# ChangeLog for sci-chemistry/abinit
+# Copyright 1999-2006 Gentoo Foundation; Distributed under the GPL v2
+# $Header: /var/cvsroot/gentoo-x86/sci-physics/abinit/ChangeLog,v 1.1 2006/07/02 23:26:18 metalgod Exp $
+
+  02 Jul 2006; Luis Medinas <metalgod@gentoo.org>
+  +files/fix-64bit-detection.patch,
+  +files/5.1.3-fix-blas-lapack-check.patch,
+  +files/change-default-directories.patch, +files/fix-test-tarball.patch,
+  +metadata.xml, +abinit-5.1.3.ebuild:
+  Moved from sci-chemistry/abinit to sci-physics/abinit.
+
+*abinit-5.1.3 (04 Jun 2006)
+
+  04 Jun 2006; Donnie Berkholz <spyderous@gentoo.org>;
+  +files/fix-64bit-detection.patch,
+  +files/5.1.3-fix-blas-lapack-check.patch,
+  +files/change-default-directories.patch, +files/fix-test-tarball.patch,
+  +metadata.xml, +abinit-5.1.3.ebuild:
+  New package for ab initio calculations using density functional theory.
+  Requires gcc 4.1 to build, which is why I haven't added it until now.
+
diff --git a/sci-physics/abinit/Manifest b/sci-physics/abinit/Manifest
new file mode 100644
index 000000000000..03149847551e
--- /dev/null
+++ b/sci-physics/abinit/Manifest
@@ -0,0 +1,32 @@
+AUX 5.1.3-fix-blas-lapack-check.patch 1389 RMD160 4a4ea2069180df63f60b85594a6511b19c1dec2c SHA1 55e73675212c15849931619462ec71585288789b SHA256 897eba0d48340c046eab4403e78a655a627a88960189cc734922f2bedb310845
+MD5 f3b0029a833bd67d436c2e25a05a0c3f files/5.1.3-fix-blas-lapack-check.patch 1389
+RMD160 4a4ea2069180df63f60b85594a6511b19c1dec2c files/5.1.3-fix-blas-lapack-check.patch 1389
+SHA256 897eba0d48340c046eab4403e78a655a627a88960189cc734922f2bedb310845 files/5.1.3-fix-blas-lapack-check.patch 1389
+AUX change-default-directories.patch 1101 RMD160 3f5ca414d2bae77cbe63ae153040429a4c645acc SHA1 5ea338292bec78b6c03074a67325a722e577abd5 SHA256 0e0da3c28440c55c58f16f57051cc808146d20f7efe38ca928e746a729f5b14a
+MD5 ac5259d6354fc868b91677d6f5156aa6 files/change-default-directories.patch 1101
+RMD160 3f5ca414d2bae77cbe63ae153040429a4c645acc files/change-default-directories.patch 1101
+SHA256 0e0da3c28440c55c58f16f57051cc808146d20f7efe38ca928e746a729f5b14a files/change-default-directories.patch 1101
+AUX fix-64bit-detection.patch 494 RMD160 16af96163c13d018c303113cd04afe87c491c407 SHA1 efc6680c4a386453320a2d6ea1095b049b5f22b4 SHA256 14d3395f2319b5d00296674c7002e2cc0c8f51910b6df0ab043223b4e7d109e5
+MD5 b57c150f1ea9bef2bdda0e033d109a65 files/fix-64bit-detection.patch 494
+RMD160 16af96163c13d018c303113cd04afe87c491c407 files/fix-64bit-detection.patch 494
+SHA256 14d3395f2319b5d00296674c7002e2cc0c8f51910b6df0ab043223b4e7d109e5 files/fix-64bit-detection.patch 494
+AUX fix-test-tarball.patch 477 RMD160 b09cffa5e2933f9cf29224e12ce53fa506535493 SHA1 60e25b995c294a103ad6ad16622cac42421593b6 SHA256 e140381f053193737c4c1e474f65c25024319b296678aa52b1df2ac1161540bd
+MD5 90e52517d839635e4fdcdf052461e548 files/fix-test-tarball.patch 477
+RMD160 b09cffa5e2933f9cf29224e12ce53fa506535493 files/fix-test-tarball.patch 477
+SHA256 e140381f053193737c4c1e474f65c25024319b296678aa52b1df2ac1161540bd files/fix-test-tarball.patch 477
+DIST abinit-5.1.3.tar.gz 20319013 RMD160 8cfbb5b1e08f9aec282bb3061d3ae8fea36d1f66 SHA1 fbde3c1ea753e0736b456a021ce38250a8e9d096 SHA256 c46f60132d710b997eec477a0f3bb20185af3540b53e9352b7e3fed136c57940
+EBUILD abinit-5.1.3.ebuild 2718 RMD160 3eb3681318f4a1f78c0b6fc3824af86a367425fd SHA1 d327d0383032b14128a45a7f995be8b38cde9cae SHA256 0392b9963218ac5bd42c7fa3fe137a423287c8e1f480d434e2c946be2d7915e1
+MD5 1fb81313410781fa19fa752bbf69a054 abinit-5.1.3.ebuild 2718
+RMD160 3eb3681318f4a1f78c0b6fc3824af86a367425fd abinit-5.1.3.ebuild 2718
+SHA256 0392b9963218ac5bd42c7fa3fe137a423287c8e1f480d434e2c946be2d7915e1 abinit-5.1.3.ebuild 2718
+MISC ChangeLog 640 RMD160 c94fa004943bf6b9fb054e1224b9a3deebea787a SHA1 02019ab2f9991e5fa58d3080fc2c0242643cba3a SHA256 2a50813e592b5f516e44da75c75ad8b155f00cdf2f83b4456d10011373be9256
+MD5 82e9e6a69aaacd10b1de839f7df536df ChangeLog 640
+RMD160 c94fa004943bf6b9fb054e1224b9a3deebea787a ChangeLog 640
+SHA256 2a50813e592b5f516e44da75c75ad8b155f00cdf2f83b4456d10011373be9256 ChangeLog 640
+MISC metadata.xml 248 RMD160 6488d9f1ef3e05e6ac5a29ddcc818e5ead0a5230 SHA1 75a648fddef9922cdfe21fb0298a1c746190fd82 SHA256 de0ad7dc383b462c407cae015684d27c090455eac87c6f0f9ff581ef6e0b5b27
+MD5 af1bfbb0777267a03e889b08173f2757 metadata.xml 248
+RMD160 6488d9f1ef3e05e6ac5a29ddcc818e5ead0a5230 metadata.xml 248
+SHA256 de0ad7dc383b462c407cae015684d27c090455eac87c6f0f9ff581ef6e0b5b27 metadata.xml 248
+MD5 f2e2b8423a9bf23a4d63b8f726540861 files/digest-abinit-5.1.3 244
+RMD160 15afb7e9bd4e81a8dbf5b5f87ea419b764a85f6a files/digest-abinit-5.1.3 244
+SHA256 0aabebe082f37b26804fb17c7fbab31ca316ef6615dd05df23e2a6d2349b3b53 files/digest-abinit-5.1.3 244
diff --git a/sci-physics/abinit/abinit-5.1.3.ebuild b/sci-physics/abinit/abinit-5.1.3.ebuild
new file mode 100644
index 000000000000..d69f186900da
--- /dev/null
+++ b/sci-physics/abinit/abinit-5.1.3.ebuild
@@ -0,0 +1,104 @@
+# Copyright 1999-2006 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-physics/abinit/abinit-5.1.3.ebuild,v 1.1 2006/07/02 23:26:18 metalgod Exp $
+
+inherit fortran toolchain-funcs
+
+DESCRIPTION="Find total energy, charge density and electronic structure using density functional theory"
+HOMEPAGE="http://www.abinit.org/"
+SRC_URI="ftp://ftp.abinit.org/pub/abinitio/ABINIT_v${PV}/${P}.tar.gz"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~ppc ~x86"
+#IUSE="mpi netcdf test"
+IUSE="mpi test"
+
+RDEPEND="virtual/blas
+	virtual/lapack"
+# Doesn't build with 4.1-20060210
+#	netcdf? ( sci-libs/netcdf )"
+DEPEND="${RDEPEND}"
+
+# F90 code, g77 won't work
+FORTRAN="gfortran ifc"
+
+pkg_setup() {
+	fortran_pkg_setup
+
+	# Doesn't compile with gcc-4.0, only >=4.1
+	local diemsg="Requires gcc-4.1 or newer"
+	if [[ "${FORTRANC}" = "gfortran" ]]; then
+		if [[ $(gcc-major-version) -eq 4 ]] \
+			&& [[ $(gcc-minor-version) -lt 1  ]]; then
+				die "${diemsg}"
+		elif [[ $(gcc-major-version) -lt 4 ]]; then
+			die "${diemsg}"
+		fi
+	fi
+}
+
+src_unpack() {
+	unpack ${A}
+	cd ${S}
+	epatch ${FILESDIR}/change-default-directories.patch
+	epatch ${FILESDIR}/fix-test-tarball.patch
+	epatch ${FILESDIR}/fix-64bit-detection.patch
+
+	# Update config files for m4 generation, and regenerate it
+	epatch ${FILESDIR}/${PV}-fix-blas-lapack-check.patch
+	./config/scripts/make-macros-extlibs
+
+	AT_M4DIR="config/m4" eautoreconf
+}
+
+src_compile() {
+	econf \
+		--with-install-type=debian \
+		--disable-config-file \
+		--disable-library-search \
+		$(use_enable mpi) \
+		--with-blas-prefix=/usr \
+		--with-lapack-prefix=/usr \
+		--with-c-optflags="${CFLAGS}" \
+		--with-fortran-optflags="${FFLAGS}" \
+		FC="${FORTRANC}" \
+		CC="$(tc-getCC)" \
+		|| die "configure failed"
+#		$(use_enable netcdf) \
+
+	emake || die "make failed"
+}
+
+src_test() {
+	einfo "The tests take quite a while, on the order of 2-3 hours"
+	einfo "on a dual Athlon 2000+."
+	cd ${S}/tests
+	emake tests_dev
+
+	local REPORT
+	for REPORT in $(find . -name *fl*); do
+		einfo "Results for ${REPORT%%/*} tests"
+		cat ${REPORT}
+	done
+}
+
+src_install() {
+	make DESTDIR="${D}" install || die "install failed"
+
+	if use test; then
+		dodoc ${S}/tests/summary_tests.tar.gz
+	fi
+
+	dodoc ${S}/KNOWN_PROBLEMS
+	prepalldocs
+}
+
+pkg_postinst() {
+	ewarn "Upstream considers this version unready for production use."
+	ewarn "Major changes occurred in the build system since 4.x."
+	ewarn "If you intend to use it in production, be sure to run all tests"
+	ewarn "and read through the test results by emerging abinit"
+	ewarn "with FEATURES=test and USE=test. Also see the KNOWN_PROBLEMS document."
+	ewarn "The test results will be installed as summary_tests.tar.gz."
+}
diff --git a/sci-physics/abinit/files/5.1.3-fix-blas-lapack-check.patch b/sci-physics/abinit/files/5.1.3-fix-blas-lapack-check.patch
new file mode 100644
index 000000000000..0037929bfc14
--- /dev/null
+++ b/sci-physics/abinit/files/5.1.3-fix-blas-lapack-check.patch
@@ -0,0 +1,32 @@
+diff -urN abinit-5.1.3.orig/config/scripts/make-macros-extlibs abinit-5.1.3/config/scripts/make-macros-extlibs
+--- abinit-5.1.3.orig/config/scripts/make-macros-extlibs	2006-06-03 14:30:28.000000000 -0700
++++ abinit-5.1.3/config/scripts/make-macros-extlibs	2006-06-03 14:54:11.000000000 -0700
+@@ -35,7 +35,7 @@
+ #
+ EOF
+ 
+-while read ext_arg ext_default ext_lib ext_hdr ext_mod; do
++while read ext_arg ext_default ext_lib ext_hdr ext_mod extra_libs; do
+ 
+ ext_with="\${with_${ext_arg}_prefix}"
+ ext_enable="\${enable_${ext_arg}}"
+@@ -145,7 +145,7 @@
+ 
+    dnl Look for library
+    ${ext_arg}_lib="${ext_with}/lib/lib${ext_lib}.a"
+-   ${ext_arg}_ldflags="-L${ext_with}/lib -l${ext_lib}"
++   ${ext_arg}_ldflags="-L${ext_with}/lib -l${ext_lib} ${extra_libs}"
+    if test ! -s "\${${ext_arg}_lib}"; then
+     build_${ext_arg}="yes"
+    fi
+diff -urN abinit-5.1.3.orig/config/specs/extlibs.cf abinit-5.1.3/config/specs/extlibs.cf
+--- abinit-5.1.3.orig/config/specs/extlibs.cf	2006-06-03 14:30:28.000000000 -0700
++++ abinit-5.1.3/config/specs/extlibs.cf	2006-06-03 14:41:35.000000000 -0700
+@@ -1,5 +1,5 @@
+-blas   required blas
+-lapack required lapack
++blas   required blas   NONE     NONE          -lpthread
++lapack required lapack NONE     NONE          -lpthread
+ netcdf disabled netcdf netcdf.h netcdf.mod
+ nqxc   disabled nqxc   NONE     nqxc.mod
+ xmlf90 disabled xmlf90 NONE     flib_sax.mod
diff --git a/sci-physics/abinit/files/change-default-directories.patch b/sci-physics/abinit/files/change-default-directories.patch
new file mode 100644
index 000000000000..47c915277420
--- /dev/null
+++ b/sci-physics/abinit/files/change-default-directories.patch
@@ -0,0 +1,24 @@
+diff -urN abinit-5.0.1.orig/config/m4/init.m4 abinit-5.0.1/config/m4/init.m4
+--- abinit-5.0.1.orig/config/m4/init.m4	2005-12-11 06:56:09.000000000 -0800
++++ abinit-5.0.1/config/m4/init.m4	2006-02-10 23:31:47.000000000 -0800
+@@ -132,9 +132,9 @@
+ 
+   debian)
+    abinit_prefix="/usr"
+-   abinit_bindir="/usr/lib/abinit/${ABINIT_VERSION_BASE}/bin"
++   abinit_bindir="/usr/bin"
+    abinit_datdir="/usr/share/abinit"
+-   abinit_docdir="/usr/share/doc/abinit/${ABINIT_VERSION_BASE}"
++   abinit_docdir="/usr/share/doc/abinit-${ABINIT_VERSION_BASE}"
+    abinit_libdir="/usr/lib/abinit/${ABINIT_VERSION_BASE}/lib"
+    abinit_incdir="/usr/include/abinit/${ABINIT_VERSION_BASE}"
+    abinit_mandir="/usr/share/man"
+@@ -212,7 +212,7 @@
+  ABINIT_VERSION_MICRO=`echo "${ABINIT_VERSION}" | cut -d. -f3`
+  ABINIT_VERSION_BUILD=`date '+%Y%m%d'`
+ 
+- ABINIT_VERSION_BASE="${ABINIT_VERSION_MAJOR}.${ABINIT_VERSION_MINOR}"
++ ABINIT_VERSION_BASE="${ABINIT_VERSION_MAJOR}.${ABINIT_VERSION_MINOR}.${ABINIT_VERSION_MICRO}"
+ 
+  dnl Make numbers available to source files
+  AC_DEFINE_UNQUOTED(ABINIT_VERSION,"${ABINIT_VERSION}",
diff --git a/sci-physics/abinit/files/digest-abinit-5.1.3 b/sci-physics/abinit/files/digest-abinit-5.1.3
new file mode 100644
index 000000000000..f5aeaf90157f
--- /dev/null
+++ b/sci-physics/abinit/files/digest-abinit-5.1.3
@@ -0,0 +1,3 @@
+MD5 9a984acd1c120b9f55c612225e4bf10c abinit-5.1.3.tar.gz 20319013
+RMD160 8cfbb5b1e08f9aec282bb3061d3ae8fea36d1f66 abinit-5.1.3.tar.gz 20319013
+SHA256 c46f60132d710b997eec477a0f3bb20185af3540b53e9352b7e3fed136c57940 abinit-5.1.3.tar.gz 20319013
diff --git a/sci-physics/abinit/files/fix-64bit-detection.patch b/sci-physics/abinit/files/fix-64bit-detection.patch
new file mode 100644
index 000000000000..25716dc22185
--- /dev/null
+++ b/sci-physics/abinit/files/fix-64bit-detection.patch
@@ -0,0 +1,12 @@
+diff -urN abinit-5.1.2.orig/config/m4/init.m4 abinit-5.1.2/config/m4/init.m4
+--- abinit-5.1.2.orig/config/m4/init.m4	2006-05-23 23:09:03.000000000 -0700
++++ abinit-5.1.2/config/m4/init.m4	2006-05-23 23:07:31.000000000 -0700
+@@ -137,7 +137,7 @@
+   alpha*|powerpc*)
+    abi_cpu_model="${target_cpu}"
+    abi_cpu_64bits=`echo "${abi_cpu_model}" | grep 64`
+-   if test abi_cpu_64bits = ""; then
++   if test "${abi_cpu_64bits}" = ""; then
+     abi_cpu_64bits="no"
+    else
+     abi_cpu_64bits="yes"
diff --git a/sci-physics/abinit/files/fix-test-tarball.patch b/sci-physics/abinit/files/fix-test-tarball.patch
new file mode 100644
index 000000000000..585a3c857b29
--- /dev/null
+++ b/sci-physics/abinit/files/fix-test-tarball.patch
@@ -0,0 +1,11 @@
+--- abinit-5.0.1.orig/tests/Makefile.am	2006-02-12 14:41:17.000000000 -0800
++++ abinit-5.0.1/tests/Makefile.am	2006-02-12 14:41:41.000000000 -0800
+@@ -1756,7 +1756,7 @@
+ 	tar cvf summary_tests.tar \
+ 	 fast/,,test*/fl* fast/,,test*/*out* \
+ 	 v*/,,test*/fl* v*/,,test*/*out* \
+-	 paral/,,test*/fl* paral/,,test*/*out* \
++	 paral/,,test*/fl* paral/,,test*/*out*
+ 	gzip --best summary_tests.tar
+ 
+ # ---------------------------------------------------------------------------- #
diff --git a/sci-physics/abinit/metadata.xml b/sci-physics/abinit/metadata.xml
new file mode 100644
index 000000000000..211b8bd0f0a4
--- /dev/null
+++ b/sci-physics/abinit/metadata.xml
@@ -0,0 +1,9 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+<herd>sci</herd>
+<maintainer>
+<email>spyderous@gentoo.org</email>
+<name>Donnie Berkholz</name>
+</maintainer>
+</pkgmetadata>