[gentoo-commits] proj/sci:master commit in: sci-libs/openmm/

[Christoph Junghans]

commit:     b42793ee0d2ad8672486381b37ca39a0702e9576
Author:     Christoph Junghans <ottxor <AT> gentoo <DOT> org>
AuthorDate: Tue Nov 27 05:11:57 2012 +0000
Commit:     Christoph Junghans <kleiner_otti <AT> gmx <DOT> de>
CommitDate: Tue Nov 27 05:28:48 2012 +0000
URL:        http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=b42793ee

re-added for gromacs

Package-Manager: portage-2.2.0_alpha142

---
 sci-libs/openmm/ChangeLog           |    9 +++++++
 sci-libs/openmm/metadata.xml        |   13 +++++++++++
 sci-libs/openmm/openmm-4.1.1.ebuild |   41 +++++++++++++++++++++++++++++++++++
 3 files changed, 63 insertions(+), 0 deletions(-)

diff --git a/sci-libs/openmm/ChangeLog b/sci-libs/openmm/ChangeLog
new file mode 100644
index 0000000..02cf312
--- /dev/null
+++ b/sci-libs/openmm/ChangeLog
@@ -0,0 +1,9 @@
+# ChangeLog for sci-libs/openmm
+# Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2
+# $Header: $
+
+*openmm-4.1.1 (27 Nov 2012)
+
+  27 Nov 2012; Christoph Junghans <ottxor@g.o> +metadata.xml,
+  +openmm-4.1.1.ebuild:
+  re-added for gromacs

diff --git a/sci-libs/openmm/metadata.xml b/sci-libs/openmm/metadata.xml
new file mode 100644
index 0000000..e77ce3b
--- /dev/null
+++ b/sci-libs/openmm/metadata.xml
@@ -0,0 +1,13 @@
+<?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="cuda">enable cuda back-end</flag>
+		<flag name="opencl">enable opencl back-end</flag>
+	</use>
+</pkgmetadata>

diff --git a/sci-libs/openmm/openmm-4.1.1.ebuild b/sci-libs/openmm/openmm-4.1.1.ebuild
new file mode 100644
index 0000000..6f9adec
--- /dev/null
+++ b/sci-libs/openmm/openmm-4.1.1.ebuild
@@ -0,0 +1,41 @@
+# Copyright 1999-2012 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI="5"
+
+inherit cmake-utils
+
+MY_P="${PN^^[om]}${PV}-Source"
+DESCRIPTION="provides tools for modern molecular modeling simulation"
+HOMEPAGE="https://simtk.org/home/openmm"
+SRC_URI="${MY_P}.zip"
+
+LICENSE="GPL-3"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="cuda opencl"
+
+RDEPEND="
+	cuda? ( dev-util/nvidia-cuda-toolkit )
+	opencl? ( virtual/opencl )"
+DEPEND="${RDEPEND}
+	dev-util/cmake"
+
+RESTRICT="fetch"
+S="${WORKDIR}/${MY_P}"
+
+pkg_nofetch(){
+	einfo "Please download ${SRC_URI} from"
+	einfo "${HOMEPAGE}"
+	einfo "and put it into ${DISTDIR}"
+}
+
+src_configure() {
+	mycmakeargs=(
+		$(cmake-utils_use opencl OPENMM_BUILD_RPMD_PLUGIN)
+		$(cmake-utils_use opencl OPENMM_BUILD_PYTHON_WRAPPERS)
+	) # workarounds for broken autodetection
+
+	cmake-utils_src_configure
+}