[gentoo-commits] proj/sci:master commit in: sci-chemistry/mdsctk/

[Christoph Junghans]

commit:     bc4bf551f3e119a3960e469530cc3695bd80cc92
Author:     Christoph Junghans <ottxor <AT> gentoo <DOT> org>
AuthorDate: Sun Jun  2 17:40:15 2013 +0000
Commit:     Christoph Junghans <ottxor <AT> gentoo <DOT> org>
CommitDate: Sun Jun  2 17:40:26 2013 +0000
URL:        http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=bc4bf551

initial commit

Package-Manager: portage-2.2.0_alpha177

---
 sci-chemistry/mdsctk/ChangeLog           |  9 ++++++
 sci-chemistry/mdsctk/mdsctk-1.0.0.ebuild | 51 ++++++++++++++++++++++++++++++++
 sci-chemistry/mdsctk/metadata.xml        | 12 ++++++++
 3 files changed, 72 insertions(+)

diff --git a/sci-chemistry/mdsctk/ChangeLog b/sci-chemistry/mdsctk/ChangeLog
new file mode 100644
index 0000000..83aa8bc
--- /dev/null
+++ b/sci-chemistry/mdsctk/ChangeLog
@@ -0,0 +1,9 @@
+# ChangeLog for sci-chemistry/mdsctk
+# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
+# $Header: $
+
+*mdsctk-1.0.0 (02 Jun 2013)
+
+  02 Jun 2013; Christoph Junghans <ottxor@g.o> +mdsctk-1.0.0.ebuild,
+  +metadata.xml:
+  initial commit

diff --git a/sci-chemistry/mdsctk/mdsctk-1.0.0.ebuild b/sci-chemistry/mdsctk/mdsctk-1.0.0.ebuild
new file mode 100644
index 0000000..5601f7e
--- /dev/null
+++ b/sci-chemistry/mdsctk/mdsctk-1.0.0.ebuild
@@ -0,0 +1,51 @@
+# Copyright 1999-2013 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI=5
+
+inherit db-use toolchain-funcs
+
+DESCRIPTION="Molecular Dynamics Spectral Clustering Toolkit"
+HOMEPAGE="http://cnls.lanl.gov/~jphillips/?page_id=45"
+SRC_URI="http://cnls.lanl.gov/~jphillips/wp-content/uploads/${P}.tar.gz"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64"
+IUSE="examples R"
+
+DEPEND="
+	sci-chemistry/gromacs
+	sci-libs/gsl
+	sys-libs/db[cxx]
+	virtual/blas
+	virtual/lapack
+	R? ( dev-lang/R )
+	"
+RDEPEND="${DEPEND}"
+
+src_compile() {
+	local libdb=$(db_libname)
+	emake CPP=$(tc-getCXX) \
+		CFLAGS="${CXXFLAGS} $($(tc-getPKG_CONFIG) --cflags libgmx) \
+			$($(tc-getPKG_CONFIG) --cflags gsl) \
+			$($(tc-getPKG_CONFIG) --cflags lapack) \
+			$($(tc-getPKG_CONFIG) --cflags blas) \
+			-I$(db_includedir)" \
+		LIBS="$($(tc-getPKG_CONFIG) --libs libgmx) -lgmxana \
+			$($(tc-getPKG_CONFIG) --libs gsl) \
+			$($(tc-getPKG_CONFIG) --libs lapack) \
+			$($(tc-getPKG_CONFIG) --libs blas) \
+			-l${libdb/db/db_cxx} ${LDFLAGS}" \
+		OPTIONS=""
+}
+
+src_install() {
+	dodoc AUTHORS README
+	dobin auto_decomp_sparse bb_xtc_to_phipsi check_xtc decomp_sparse knn_data \
+		knn_rms knn_rms_sparse make_sparse phipsi_to_sincos rms_test
+	use R && dobin clustering_histogram.r  clustering_nmi.r  kmeans.r plot_histogram.r
+	insinto /usr/share/"${PN}"/examples
+	use examples && doins -r examples
+}

diff --git a/sci-chemistry/mdsctk/metadata.xml b/sci-chemistry/mdsctk/metadata.xml
new file mode 100644
index 0000000..d24286a
--- /dev/null
+++ b/sci-chemistry/mdsctk/metadata.xml
@@ -0,0 +1,12 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+	<herd>sci-chemistry</herd>
+	<maintainer>
+		<email>ottxor@g.o</email>
+		<name>Christoph Junghans</name>
+	</maintainer>
+	<use>
+		<flag name="R">Install <pkg>dev-lang/R</pkg> as well</flag>
+	</use>
+</pkgmetadata>