Add a GPL suite of ab initio quantum chemistry programs to compute various molecular properties.

(Portage version: 2.1_pre4-r1)

1 files changed, 51 insertions, 0 deletions

diff --git a/sci-chemistry/psi/psi-3.2.3.ebuild b/sci-chemistry/psi/psi-3.2.3.ebuild
new file mode 100644
index 000000000000..728a4d136a3d
--- /dev/null
+++ b/sci-chemistry/psi/psi-3.2.3.ebuild
@@ -0,0 +1,51 @@
+# Copyright 1999-2006 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/psi/psi-3.2.3.ebuild,v 1.1 2006/02/12 06:04:10 spyderous Exp $
+
+inherit autotools eutils
+
+DESCRIPTION="Suite of ab initio quantum chemistry programs to compute various molecular properties"
+HOMEPAGE="http://www.psicode.org/"
+SRC_URI="mirror://sourceforge/psicode/${P}.tar.gz"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~x86"
+IUSE=""
+
+RDEPEND="virtual/blas
+	virtual/lapack
+	sci-libs/libint"
+DEPEND="${RDEPEND}"
+
+S="${WORKDIR}/${PN}${PV:0:1}"
+
+src_unpack() {
+	unpack ${A}
+	cd ${S}
+	epatch ${FILESDIR}/try-more-compilers.patch
+	epatch ${FILESDIR}/try-pthread-for-blas-lapack.patch
+	epatch ${FILESDIR}/dont-build-libint.patch
+	epatch ${FILESDIR}/use-external-libint.patch
+	eautoreconf
+}
+
+src_compile() {
+	# This variable gets set sometimes to /usr/lib/src and breaks stuff
+	unset CLIBS
+
+	econf \
+		--with-opt="${CFLAGS}" \
+		--datadir=/usr/share/${PN} \
+		|| die "configure failed"
+	emake \
+		SCRATCH="${WORKDIR}/libint" \
+		|| die "make failed"
+}
+
+src_install() {
+	einstall \
+		datadir=${D}/usr/share/${PN} \
+		docdir=${D}/usr/share/doc/${PF} \
+		|| die "install failed"
+}