version bump

Package-Manager: portage-2.2.14/cvs/Linux x86_64
Manifest-Sign-Key: 0xC2000586

3 files changed, 296 insertions, 9 deletions

diff --git a/sci-chemistry/gromacs/ChangeLog b/sci-chemistry/gromacs/ChangeLog
index 8f1502dde8e4..fffe303bf669 100644
--- a/sci-chemistry/gromacs/ChangeLog
+++ b/sci-chemistry/gromacs/ChangeLog
@@ -1,6 +1,11 @@
 # ChangeLog for sci-chemistry/gromacs
 # Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.148 2014/11/25 16:04:38 ottxor Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.149 2014/12/21 23:12:47 ottxor Exp $
+
+*gromacs-5.0.4 (21 Dec 2014)
+
+  21 Dec 2014; Christoph Junghans <ottxor@gentoo.org> +gromacs-5.0.4.ebuild:
+  version bump
 
   25 Nov 2014; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.5.ebuild,
   gromacs-4.6.6.ebuild, gromacs-4.6.7.ebuild, gromacs-5.0.1.ebuild,
diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
index 7a56bf87940c..49cbbcafd8a4 100644
--- a/sci-chemistry/gromacs/Manifest
+++ b/sci-chemistry/gromacs/Manifest
@@ -6,6 +6,7 @@ DIST gromacs-4.6.6.tar.gz 10991950 SHA256 294b6e8eacf7064bd609edd6e9a6ce2ce91228
 DIST gromacs-4.6.7.tar.gz 11031209 SHA256 6afb1837e363192043de34b188ca3cf83db6bd189601f2001a1fc5b0b2a214d9 SHA512 8472aa06e2050b469dac4c3a0b039014fa45055cdc550226605d90abec6956830ad2a1b634d10529fbf2e55e686a497e689dd165333bef7fe89b193227fa98e5 WHIRLPOOL 221b3d4e5ce6505edb5badc0e14391e6861cb7efad108b8b6eeaed435df6df15bc3580e52f18007c98e987b02a7d003381400d8adca246dc47c680954dcfe25a
 DIST gromacs-5.0.1.tar.gz 26339530 SHA256 5ebe5d5aa176882060f247fe70e9126fcbc12fe40222df75fb7546bb931e86ed SHA512 b9690e3fa5d695c3ab65561f5b713961ca85b207be93911745dbec69fdd58efa20b92b9ea6216383fbdad40b1916e791905d23c07e4d99a898e31fbfc421da3e WHIRLPOOL 216e61c35a1a9e32abfd10ba442d061909f206dd0ddf05a96bf3abaa4b8e6a455e13b623be484e6c2192d22f19041c3d9c2259742f394e5071e99c1069cad3f8
 DIST gromacs-5.0.2.tar.gz 26340320 SHA256 244a458f3e5297e53a03b1999beedd6d1fa222ad5c597864fff024a8c589f58b SHA512 b8f7983ec5813fc9b7f93401b5eb611de147f23131c22d8d734990e35ecc35b8e89fb4882c220acdfbaa4ecafdd8dea8df1514f1912fbd6512b8a9e891d08eb0 WHIRLPOOL face2bb73a1a4470416bf6472e921e0cf10ab5ac2166a6e5a57a323a125ba87c8014804e0ff81ecd356d5a16a4dd66cf853e813af7a2b07d64a7bd87818a5047
+DIST gromacs-5.0.4.tar.gz 26342095 SHA256 78068eeccc0b950018ddb45c41280e53c8bedae4639dca48e17c940f8896b23b SHA512 bc62b623bf71dcaa948aaf7563a3d3afa973da0702062848a20323db202e862dcee413197dacd1472866ccb40fce7709e283177b1c6c49514064f23e6c46b5ee WHIRLPOOL d8458d3d563e015e830622ae0c924e896765a6329ffe4cb1a31c7aef3c804f392d29e3f1db5617051e85058403422f7d69a160a6c7cc810564696d88f9d50bd4
 DIST gromacs-5.0.tar.gz 26862408 SHA256 c2c9b5e75e014785641f39fbbde9829ce200f963344b35fa942f041a0dcfeb20 SHA512 4b3cf7cad06ae7e98d8d794a05561874d8e5061e8c9ee91e5f028e7c7d4b42669b74efa3f52e5d864efa86da78d76637e8917edc99cd1cbf7c8dd9c2681e1270 WHIRLPOOL d9020a1c0e3aaf716a98ac1280e4d67e3f8f611cadc94465119711195c58c6bdc962926dfd579b8e13b1c1092539a1aa9768cb442dd7752c6b310a8116b7aaa3
 DIST gromacs-manual-4.6.5.pdf 5525415 SHA256 0ae0a1f38c236a9b03200f32fc87a70e74adc2a446669973db1e6069e45dedfe SHA512 31174cc17bebf637a5c565fa307aae6cd5a434cceddab005b2ca8dd10a2e1252818b7f2d9e8f9571ef3fcdb904f1043280ea40c1ac38c4a3fd02ab1397ab8c92 WHIRLPOOL a2f49c2f3241ca2d50e678d452bbf57a8d50b282045d0b8afaca4f5fa96b7e92fe77894376244b45f7286de54a91eb87abeaa9170f56c81433c4cfa703352dd8
 DIST gromacs-manual-4.6.6.pdf 5526314 SHA256 e44b601dc2cff6b095927b5d4c718b073ddf04e64f5c1c2fd6e5bd61c2770f05 SHA512 cef295c9eb64766f7fccf89c1fb077d492488319d7c688c37a2f19dc7771c85d4cbefc49269d9c715094075e8b0206832c4f32c80873889855a2037bf06d6c9c WHIRLPOOL fbd789c5787ce9c92b5fb2fae4ff4ccc758265fdd005a27a93295675c9625f9a4bf4eabe3761699bbf7861fb11eee75104e7183097307b52bbc01e5ee3ab665b
@@ -15,6 +16,7 @@ DIST regressiontests-4.6.6.tar.gz 44035165 SHA256 498ecc2ed24cf41ca1e5d82e27c76b
 DIST regressiontests-4.6.7.tar.gz 44036109 SHA256 afe433fb40860392970851d9c317e63b9b7f1527c7d4e37d530c23fed4518457 SHA512 c8253d6127f5cd6829bf765605f7aa1882b22970d1ce34b92403d75339f3d988556f472b54fd8d35e63e7b272e07bd68cde734df338ab3d67232967361ac7739 WHIRLPOOL ee63d85051d22e60f8b976f5dc105c8def4694f164cf9fb3fdfad5e3fb8e3642e949d36c58a2a08b8f91b96615a17d696650d477ba8b060ab19cb99d012d10da
 DIST regressiontests-5.0.1.tar.gz 61643316 SHA256 8ff1efa3552da113bc57a89acc9a135c3af852545bb09486df91ffce258f9c5e SHA512 452c41d8e1089cc7dcd4edef6e825542ba4eaf5f5d0ddebfdc29df117b1bea0dadc83c4b6c1269559a9d7f1018555442977f7fccb768efc30880cfe566a20041 WHIRLPOOL ae841f1c736f82399bbfd8eb659fe2e7ec5fe9b90451c981ba98334d5a597d70b44701e0502b59e1f8c4a11aca72bc56e4e44e460017f2e623f1b63905ea0952
 DIST regressiontests-5.0.2.tar.gz 61637765 SHA256 7261a45791ca6bea4db76b323de163215deb337fb86869c394e29b1f37cba069 SHA512 fd4bd71f7f19cf57012715bf6c7db6e70e3d01df7ad765c54c7a5165c402764124007cfb1bc4ceef20b9f25a335bfb8bce8cfd1f1eae4ffc494a04377f9b82e7 WHIRLPOOL ec2f56f0eba9b99485cd21202f4c4b4cb4c9890137fe0e995aa9256fdeaeeefd616c9202a023471483a7375a4eaa80aa24ca18e7456bbf7e6ce4c104e051e496
+DIST regressiontests-5.0.4.tar.gz 65193251 SHA256 89ad9bc067035ac8f340319b538c446983d937b910067e871911d7afe2ecb3f0 SHA512 747725fa28c1c9525596bdeeb8809e45268e19036c11dac67d043aa1c51748688ca37eb6014eb7e819eb927a8b9ca2631d0ace4cdff8ed491b08c316c530ab65 WHIRLPOOL e15ccab0a0beefac41aeff11e2e596e971167f1590eed159ff82c4a8e3aec1d234287be597026951904ecfe6099f30ef3bcd48f2098b9f5201bde62e15fbc4f9
 DIST regressiontests-5.0.tar.gz 60961669 SHA256 d1c83bc855eec9a210e8f55362fa99e12f715c16a8bf3d62fe232ad94027c824 SHA512 6c5a11ec0ec9b67ecd80cfed1ed726f5bf2a3821624ca43097393fd7ec76c83ae4bfa0af2e69e6be0fe499b57504bb02e1007da39479daf82ca7c0a10342a10e WHIRLPOOL fcd20ad5db82d6b5fdba41da55d4c6e7998028d03b02c16e222ec292a8291f5aeac959993461dbc867a2ec55085e6bf71f7be06afee0389e8d3dacf7eee3b623
 EBUILD gromacs-4.6.5.ebuild 9004 SHA256 b6dc5dc03033100defe0ab09e0573a7c83c3042c250a5361ca23d237cb1ebca5 SHA512 4e7b348c4643f8b9d4c7771d53988f5479f389944993b1930714b0a92c59013fd958926b6da85e5f0f61b12301528e58735db028db2f2dc4a5e82324dfb8ccd7 WHIRLPOOL 4f103cfc28bc3cb10f30e4f087fef0edba7eff0d6328299551022bdde481fc8b38dce32387a8e0f6bb64fc2e1dbad19c1dd947a39978c5025aab7f40d68e5c88
 EBUILD gromacs-4.6.6.ebuild 9072 SHA256 0e2f3f1ac07c8db2ac3ac114c1279d988d8e0536e02dc0d6bd0e014a0046cf6f SHA512 37170e342f3f6b6d4927c22fba7453b5e21ee44703d2756cd93ed3eec452b478941c2009351f6683d11063e45a9c195d54e3f5294f278086804e0437f370a84d WHIRLPOOL d7f76dd0c19cf7c0f756bbc08aca24b2d96096575f1cc655adba10c6b655aa90776cef365ba68501f9732727385952cc0fd585cff34f830f1d6e30cf79b671d7
@@ -22,17 +24,18 @@ EBUILD gromacs-4.6.7.ebuild 9072 SHA256 d9d7d1725e104a19e060d327be136874e68e0b3c
 EBUILD gromacs-5.0.1.ebuild 7656 SHA256 d172ed4aa9d835ee5d77e010bf23ba519433c701b5ff8d00005e42c2362f3cd7 SHA512 44492770319b5546066ebcddd4fb34723e3e144346569eab1f6cf2053c736baad6332531faadbef8cbbde2c06d2096f139bea5d8558aad323c1a7a65e4b8f863 WHIRLPOOL a23b6ef445be511b81af3905d61aa607cc9ff783d22ac16c814c60d69460f7b5abd8965418ec0c526eddb610c35ed8a75d9c211476bd8a3ec310428fb37443b3
 EBUILD gromacs-5.0.2-r1.ebuild 8304 SHA256 0732c3b9bf1d1a34280ebebd4cd0a3a78622c77e71cfd483a3c97759ebe9679e SHA512 95a778f463552216cee43f62ec7cb7b425dcd957231a316e0d2ca62805422d6991dc1c62bb5cd3ef3970a54d991e2caef5cfeb4db5de435a524a883ab09c388b WHIRLPOOL 08e6e66dc886f6a886dc1c25137fd82f869e424203959999a2c8c104ba4642601c152633e7a95b03c8ec9488fa56098f947791ba73875254c4642e3ff75d5534
 EBUILD gromacs-5.0.2.ebuild 7656 SHA256 0de0dfa0d044ac4e63fb813d697ffa9770bf679554314c08b8c403ac5cda6a16 SHA512 ed5709ff2a756bf055f8c2cc0e9b882552014d3fad24ad781e5b02fafd3609fbd35cc7af61bf6894bc7e40fe2b56103b55a33a5ad83ead2d1f82728ee349aa65 WHIRLPOOL 15a344689b4d60807abfddc1e016ce46f1636bb350f6edb010c5e52435b99122bb3192ebf8e19f3f847d7a03c3e36f2baf8f09f7ec38d5f50c86748bf0d1d1eb
+EBUILD gromacs-5.0.4.ebuild 8437 SHA256 f054e267b0006edfc51dd85c5a5677a96ad34e7b72f8b72f612fe77822e32d3b SHA512 01a37f7a57a9445d2b15ed4e41e731a783afe0b4c340e98fab8a65c43135595ed877fd063535ff5464d07755edaacaef613029b6e62292f8a8ecbd17d3758972 WHIRLPOOL 5addc95ddfe62c9b28c2078f277e61e02f456afcc6c673fd95a61ca1fa8c62752959bfcd7deff13e4515a5c132e6eec7f41fb41e5e9604ede884ac81c1205f6d
 EBUILD gromacs-5.0.ebuild 7781 SHA256 7328ff404e9ac49008a2a333992c249e42c8a8e833b494bd7a68396fb30e081f SHA512 2b8a31cc7edd996944fc42db4ddeb7354bd9231009eb294777933b7b142064d330be63b190b6312b70954b60729ae86255fd73a1df36c7fce0ab1b88033010b2 WHIRLPOOL 86dc427033688c63a3328e54712a930f8b8ed0c60bea1ed081bb307f6e4405476f5b77b59f47142b31fc902dd062b0f05c843d1c3eef36a66540eccaff925fa4
-MISC ChangeLog 23833 SHA256 34f1ac0d88e7f3ed5b7a0c4bddd48195123f683dabc97552f45ee3d90d0fa874 SHA512 9904a0d7bc7f8e373392990e73a75874d9e5dfde895e55f981df1726592dcc26aa857bcc2412118a1895631006185abe56dc2c04a749f9557384e4e1560abaa2 WHIRLPOOL b045d58b5679063ca78f1fc407b41a8cf4c0471cef368492ed7d0e5205db7899e0763cf8b3920f01fdaba4e0546b58bcbd276e6c14b6963dcb9ff65507c72e2e
+MISC ChangeLog 23956 SHA256 6cc5435fb15d0ca93fddd1efb26dee1dd310a379fff6bf9e2a4fcf1768b723be SHA512 a43cc8ca98069d0c4c2c53ba0a27e103d89fa23016cd58c87d50e13bf6e1abe4c4574c2d94315b3a1e0c77ac2d5d19a8fdab6a86ad65940cb5fc38b5b7bf7409 WHIRLPOOL 0f74d4a35d3e974cdd62a9587e4ce699c9bef88b02acb7101b84048c553ce1d39fb9f696521a9bc323fc633da9b1f631dedf4fe00ce09f8e8b17f2279acfe1b0
 MISC metadata.xml 1444 SHA256 e58e4769cc016220f8423b30f758dee28183f51c61d7ae7ed5611be07ad372e6 SHA512 f44febb5c06bca01bd788766ddf4cba6c44f21e79eb7d9f2e6cc5ba65be2cac4df5f8b4e4ccfc08fc66df181c8ecd2ae858c67e713e33b5ae8bdaecde3dcf974 WHIRLPOOL df5bc1089c4118f86b289e655a6bd69e66ef5232c854e8e79d6edc69feb506ecea064ff7ba088dac2dd656ddf896c3b84626856ce7da6779722b01acb9672052
 -----BEGIN PGP SIGNATURE-----
 Version: GnuPG v2
 
-iQEcBAEBCAAGBQJUdKiYAAoJEOeBhlrCAAWGowMIAIohdi7EvPBxyAK4cUO+Yed6
-yH/2X6wF/dgO9RbvgYc5heSiAgjGKxsdYMaZo1Kv5UfBE5hsJT58c0d7VeEW6L1+
-C2OGS/xTcO6VLL8vEWJq7kY7P1Z7ouU6ZPT1Xw9OncvvHxgX/3rtH9KCXaPYTf7u
-L9B3Wrwd5ZjQm5tnHH+63sixUPEVOrrKJ3QwylJh44t2S0V4+wmmzjn57wDwQe9S
-VwiyIuMxhVuv/wXsnF6ScAKnCm8of+bx18L0LFRaTPx5KauXSHOROQQuPDXVTsQs
-Jcl+FrssOIz8CkLv2yRktXgvxU4yqrmKsKJZZr+ydU0IQwTgRbaKZa+uvvkrF2Q=
-=dC+f
+iQEcBAEBCAAGBQJUl1PwAAoJEOeBhlrCAAWGToQH/0/MAdA1/uAbM4HtSrye9lYh
+pKc6dXVCITaJMzeyoUP2Cp1kcKhcEwGj0TruVif7ZzPWPBp6OatwRQ0ZIM8Lh2Jg
+C5nquU9Yn5Bf5YmJCbU/Dll+GvPqAU2XVqIFStHNsqLCQpjb3Y5VyWaSJiymBDs+
+1/tihFrH5foU/8PG2ZWgzoL9UV9TOg+WjDngb/3pWiLFH3w0AUALYH3ChkpolWZL
+vTmsiPqHf46O9E5fpUflQoX4zE2nsQCqcCwHp2tRryrFS3q+y56Nnn/iyoP118E2
+v46rFcI31nvk4qN2JidxzT681xzVXUaJ0rzy9ss7lIvTiUnjsvmBtAkVnldsjVI=
+=y5Xh
 -----END PGP SIGNATURE-----
diff --git a/sci-chemistry/gromacs/gromacs-5.0.4.ebuild b/sci-chemistry/gromacs/gromacs-5.0.4.ebuild
new file mode 100644
index 000000000000..d6dc5eb19b7a
--- /dev/null
+++ b/sci-chemistry/gromacs/gromacs-5.0.4.ebuild
@@ -0,0 +1,279 @@
+# Copyright 1999-2014 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/gromacs-5.0.4.ebuild,v 1.1 2014/12/21 23:12:47 ottxor Exp $
+
+EAPI=5
+
+CMAKE_MAKEFILE_GENERATOR="ninja"
+
+inherit bash-completion-r1 cmake-utils cuda eutils multilib readme.gentoo toolchain-funcs
+
+if [[ $PV = *9999* ]]; then
+	EGIT_REPO_URI="git://git.gromacs.org/gromacs.git
+		https://gerrit.gromacs.org/gromacs.git
+		git://github.com/gromacs/gromacs.git
+		http://repo.or.cz/r/gromacs.git"
+	EGIT_BRANCH="release-5-0"
+	inherit git-r3
+	KEYWORDS=""
+else
+	SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz
+		test? ( http://gerrit.gromacs.org/download/regressiontests-${PV}.tar.gz )"
+	KEYWORDS="~alpha ~amd64 ~arm ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos"
+fi
+
+ACCE_IUSE="sse2 sse4_1 avx_128_fma avx_256 avx2_256"
+
+DESCRIPTION="The ultimate molecular dynamics simulation package"
+HOMEPAGE="http://www.gromacs.org/"
+
+# see COPYING for details
+# http://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
+#        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
+LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
+SLOT="0/${PV}"
+IUSE="X blas boost cuda +doc -double-precision +fftw lapack +make-symlinks mkl mpi +offensive openmp +single-precision test +threads +tng ${ACCE_IUSE}"
+
+CDEPEND="
+	X? (
+		x11-libs/libX11
+		x11-libs/libSM
+		x11-libs/libICE
+		)
+	blas? ( virtual/blas )
+	boost? ( >=dev-libs/boost-1.55 )
+	cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
+	fftw? ( sci-libs/fftw:3.0 )
+	lapack? ( virtual/lapack )
+	mkl? ( sci-libs/mkl )
+	mpi? ( virtual/mpi )
+	"
+DEPEND="${CDEPEND}
+	virtual/pkgconfig
+	doc? (
+		app-doc/doxygen
+		dev-texlive/texlive-latex
+		dev-texlive/texlive-latexextra
+		media-gfx/imagemagick
+	)"
+RDEPEND="${CDEPEND}"
+
+REQUIRED_USE="
+	|| ( single-precision double-precision )
+	cuda? ( single-precision )
+	mkl? ( !blas !fftw !lapack )"
+
+DOCS=( AUTHORS README )
+
+if [[ ${PV} != *9999 ]]; then
+	S="${WORKDIR}/${PN}-${PV/_/-}"
+fi
+
+pkg_pretend() {
+	[[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs"
+	use openmp && ! tc-has-openmp && \
+		die "Please switch to an openmp compatible compiler"
+}
+
+src_unpack() {
+	if [[ ${PV} != *9999 ]]; then
+		default
+	else
+		git-r3_src_unpack
+		if use test; then
+			EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \
+			EGIT_BRANCH="master" EGIT_COMMIT="master" \
+			EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\
+				git-r3_src_unpack
+		fi
+	fi
+}
+
+src_prepare() {
+	#notes/todos
+	# -on apple: there is framework support
+
+	cmake-utils_src_prepare
+
+	use cuda && cuda_src_prepare
+
+	GMX_DIRS=""
+	use single-precision && GMX_DIRS+=" float"
+	use double-precision && GMX_DIRS+=" double"
+
+	if use test; then
+		for x in ${GMX_DIRS}; do
+			mkdir -p "${WORKDIR}/${P}_${x}" || die
+			cp -al "${WORKDIR}/regressiontests"* "${WORKDIR}/${P}_${x}/tests" || die
+		done
+	fi
+
+	DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats"
+}
+
+src_configure() {
+	local mycmakeargs_pre=( ) extra fft_opts=( )
+
+	#go from slowest to fastest acceleration
+	local acce="None"
+	use sse2 && acce="SSE2"
+	use sse4_1 && acce="SSE4.1"
+	use avx_128_fma && acce="AVX_128_FMA"
+	use avx_256 && acce="AVX_256"
+	use avx2_256 && acce="AVX2_256"
+
+	#to create man pages, build tree binaries are executed (bug #398437)
+	[[ ${CHOST} = *-darwin* ]] && \
+		extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF"
+
+	if use fftw; then
+		fft_opts=( -DGMX_FFT_LIBRARY=fftw3 )
+	elif use mkl && has_version "=sci-libs/mkl-10*"; then
+		fft_opts=( -DGMX_FFT_LIBRARY=mkl
+			-DMKL_INCLUDE_DIR="${MKLROOT}/include"
+			-DMKL_LIBRARIES="$(echo /opt/intel/mkl/10.0.5.025/lib/*/libmkl.so);$(echo /opt/intel/mkl/10.0.5.025/lib/*/libiomp*.so)"
+		)
+	elif use mkl; then
+		local bits=$(get_libdir)
+		fft_opts=( -DGMX_FFT_LIBRARY=mkl
+			-DMKL_INCLUDE_DIR="$(echo /opt/intel/*/mkl/include)"
+			-DMKL_LIBRARIES="$(echo /opt/intel/*/mkl/lib/*${bits/lib}/libmkl_rt.so)"
+		)
+	else
+		fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
+	fi
+
+	mycmakeargs_pre+=(
+		"${fft_opts[@]}"
+		$(cmake-utils_use X GMX_X11)
+		$(cmake-utils_use blas GMX_EXTERNAL_BLAS)
+		$(cmake-utils_use lapack GMX_EXTERNAL_LAPACK)
+		$(cmake-utils_use openmp GMX_OPENMP)
+		$(cmake-utils_use offensive GMX_COOL_QUOTES)
+		$(cmake-utils_use boost GMX_EXTERNAL_BOOST)
+		$(cmake-utils_use tng GMX_USE_TNG)
+		$(cmake-utils_use doc GMX_BUILD_MANUAL)
+		$(cmake-utils_use make-symlinks GMX_SYMLINK_OLD_BINARY_NAMES)
+		-DGMX_DEFAULT_SUFFIX=off
+		-DGMX_SIMD="$acce"
+		-DGMX_LIB_INSTALL_DIR="$(get_libdir)"
+		-DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
+		-DGMX_X86_AVX_GCC_MASKLOAD_BUG=OFF
+		-DGMX_USE_GCC44_BUG_WORKAROUND=OFF
+		-DBUILD_TESTING=OFF
+		-DGMX_BUILD_UNITTESTS=OFF
+		${extra}
+	)
+
+	for x in ${GMX_DIRS}; do
+		einfo "Configuring for ${x} precision"
+		local suffix=""
+		#if we build single and double - double is suffixed
+		use double-precision && use single-precision && \
+			[[ ${x} = "double" ]] && suffix="_d"
+		local p
+		[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
+		local cuda=( "-DGMX_GPU=OFF" )
+		[[ ${x} = "float" ]] && use cuda && \
+			cuda=( -DGMX_GPU=ON )
+		mycmakeargs=(
+			${mycmakeargs_pre[@]} ${p}
+			-DGMX_MPI=OFF
+			$(cmake-utils_use threads GMX_THREAD_MPI)
+			"${cuda[@]}"
+			-DGMX_OPENMM=OFF
+			"$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")"
+			-DGMX_BINARY_SUFFIX="${suffix}"
+			-DGMX_LIBS_SUFFIX="${suffix}"
+			)
+		BUILD_DIR="${WORKDIR}/${P}_${x}" cmake-utils_src_configure
+		[[ ${CHOST} != *-darwin* ]] || \
+		  sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die
+		use mpi || continue
+		einfo "Configuring for ${x} precision with mpi"
+		mycmakeargs=(
+			${mycmakeargs_pre[@]} ${p}
+			-DGMX_THREAD_MPI=OFF
+			-DGMX_MPI=ON ${cuda}
+			-DGMX_OPENMM=OFF
+			-DGMX_BUILD_MDRUN_ONLY=ON
+			-DBUILD_SHARED_LIBS=OFF
+			-DGMX_BUILD_MANUAL=OFF
+			-DGMX_BINARY_SUFFIX="_mpi${suffix}"
+			-DGMX_LIBS_SUFFIX="_mpi${suffix}"
+			)
+		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake-utils_src_configure
+		[[ ${CHOST} != *-darwin* ]] || \
+		  sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die
+	done
+}
+
+src_compile() {
+	for x in ${GMX_DIRS}; do
+		einfo "Compiling for ${x} precision"
+		BUILD_DIR="${WORKDIR}/${P}_${x}"\
+			cmake-utils_src_compile
+		# generate bash completion, not 100% necessary for
+		# rel ebuilds as bundled
+		BUILD_DIR="${WORKDIR}/${P}_${x}"\
+			cmake-utils_src_compile completion
+		# not 100% necessary for rel ebuilds as available from website
+		if use doc; then
+			BUILD_DIR="${WORKDIR}/${P}_${x}"\
+				cmake-utils_src_compile manual
+		fi
+		use mpi || continue
+		einfo "Compiling for ${x} precision with mpi"
+		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
+			cmake-utils_src_compile
+	done
+}
+
+src_test() {
+	for x in ${GMX_DIRS}; do
+		BUILD_DIR="${WORKDIR}/${P}_${x}"\
+			cmake-utils_src_make check
+	done
+}
+
+src_install() {
+	for x in ${GMX_DIRS}; do
+		BUILD_DIR="${WORKDIR}/${P}_${x}" \
+			cmake-utils_src_install
+		if use doc; then
+			newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf"
+		fi
+		#release ebuild does this automatically
+		if [[ $PV = *9999* ]]; then
+			cp "${WORKDIR}/${P}_${x}"/src/programs/completion/gmx-completion.bash "${ED}/usr/bin" || die
+			echo "complete -o nospace -F _gmx_compl gmx" > "${ED}/usr/bin/gmx-completion-gmx.bash" || die
+		fi
+		use mpi || continue
+		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
+			cmake-utils_src_install
+	done
+	# drop unneeded stuff
+	rm "${ED}"usr/bin/GMXRC* || die
+	#concatenate all gmx-completion*, starting with gmx-completion.bash (fct defs)
+	#little hacckery as some gmx-completion* newlines ,so cat won't work
+	for x in "${ED}"usr/bin/gmx-completion{,?*}.bash ; do
+		echo $(<${x})
+	done > "${T}"/gmx-bashcomp || die
+	newbashcomp "${T}"/gmx-bashcomp gmx
+	bashcomp_alias gmx mdrun
+	rm "${ED}"usr/bin/gmx-completion{,?*}.bash || die
+	if use double-precision && use single-precision; then
+		bashcomp_alias gmx gmx_d
+		bashcomp_alias gmx mdrun_d
+	fi
+	readme.gentoo_create_doc
+}
+
+pkg_postinst() {
+	einfo
+	einfo  "Please read and cite:"
+	einfo  "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). "
+	einfo  "http://dx.doi.org/10.1021/ct700301q"
+	einfo
+	readme.gentoo_print_elog
+}