diff options
author | 2009-04-27 04:55:03 +0000 | |
---|---|---|
committer | 2009-04-27 04:55:03 +0000 | |
commit | 080ccb5b82f541b16ce656390bc4ca4e18cbff87 (patch) | |
tree | 318a5e00eae486128aee5535828a87c52fbf75f7 | |
parent | in tree (diff) | |
download | je_fro-080ccb5b82f541b16ce656390bc4ca4e18cbff87.tar.gz je_fro-080ccb5b82f541b16ce656390bc4ca4e18cbff87.tar.bz2 je_fro-080ccb5b82f541b16ce656390bc4ca4e18cbff87.zip |
Towards getting the latest version going
svn path=/; revision=276
-rw-r--r-- | sci-chemistry/namd/Manifest | 11 | ||||
-rw-r--r-- | sci-chemistry/namd/namd-2.7.ebuild | 99 |
2 files changed, 101 insertions, 9 deletions
diff --git a/sci-chemistry/namd/Manifest b/sci-chemistry/namd/Manifest index d331835..4c8db39 100644 --- a/sci-chemistry/namd/Manifest +++ b/sci-chemistry/namd/Manifest @@ -1,12 +1,5 @@ AUX namd-2.6-gentoo-amd64.patch 3603 RMD160 c73b9a273716c430004d87d36551a5474e6d3288 SHA1 a815851f7ebc8bb2533f38bb24b529765f2e6c54 SHA256 17f60d6add2b777726507c5badaf4dc5e0eb947d2c49c2562eda242aa8384435 -MD5 98dd6d870f303cbe8ba139e0bb2f35b4 files/namd-2.6-gentoo-amd64.patch 3603 -RMD160 c73b9a273716c430004d87d36551a5474e6d3288 files/namd-2.6-gentoo-amd64.patch 3603 -SHA256 17f60d6add2b777726507c5badaf4dc5e0eb947d2c49c2562eda242aa8384435 files/namd-2.6-gentoo-amd64.patch 3603 DIST NAMD_2.6_Source.tar.gz 8963319 RMD160 186f79322226a20398031618011104a666237298 SHA1 3b3d83fdc54a520cb6c59b34cde03c9f74d2f443 SHA256 bf353ff13eae18b5a8dc33d79d295e9fe73fb87482858309b7695ce3e24f0d0b +DIST NAMD_2.7b1_Source.tar.gz 26302404 RMD160 ccb73606d3f0724c55ce022aa130656444825f5e SHA1 955e096a6c70e1e7786d10334bec3cae1eb4fff6 SHA256 cf48b659667fe9e03af27c8d434567525e924ebd08c801321c71361a8f166b2e EBUILD namd-2.6.ebuild 2191 RMD160 6455f4414fe0dbabfaa9c311aa4b4f396a7a5cb4 SHA1 3578db2de833ca07566a4ab30ed0655ec3d8afdf SHA256 b35ff3d0fabeaba543f59d8e42acfb50dd6729981680365628c0f663b117da53 -MD5 a95e8518c38f1fbab38f0a9b26910461 namd-2.6.ebuild 2191 -RMD160 6455f4414fe0dbabfaa9c311aa4b4f396a7a5cb4 namd-2.6.ebuild 2191 -SHA256 b35ff3d0fabeaba543f59d8e42acfb50dd6729981680365628c0f663b117da53 namd-2.6.ebuild 2191 -MD5 f125c37a6c730dd4213cc69fb280de0f files/digest-namd-2.6 250 -RMD160 b71b7ad56f3f23d002ecca0ec623636690c7c895 files/digest-namd-2.6 250 -SHA256 2a4f6569fcce7447d6c81a24a115b4b410ccc4247fb4c4e5a11c63c6708aa4a1 files/digest-namd-2.6 250 +EBUILD namd-2.7.ebuild 2255 RMD160 79c471631c5c4305bdb4d8b63f79d048c38ea599 SHA1 bb9d8f57121c9b7d1a99403793951412ba72a496 SHA256 562d81583afbde1155f2d79d4f12052e56fc56c4bf991288cc3dd310273302bf diff --git a/sci-chemistry/namd/namd-2.7.ebuild b/sci-chemistry/namd/namd-2.7.ebuild new file mode 100644 index 0000000..bac3055 --- /dev/null +++ b/sci-chemistry/namd/namd-2.7.ebuild @@ -0,0 +1,99 @@ +# Copyright 1999-2006 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: $ + +# This is broken and needs work. + +inherit eutils toolchain-funcs flag-o-matic + +DESCRIPTION="A powerful and highly parallelized molecular dynamics code" +LICENSE="namd" +HOMEPAGE="http://www.ks.uiuc.edu/Research/namd/" + +MY_PN="NAMD" +MY_PV="2.7b1" + +SRC_URI="${MY_PN}_${MY_PV}_Source.tar.gz" + +SLOT="0" +KEYWORDS="~amd64" +IUSE="" + +RESTRICT="fetch" + +DEPEND="|| ( app-shells/csh + app-shells/tcsh ) + virtual/libc + sys-cluster/charm + =sci-libs/fftw-2* + =dev-lang/tcl-8.4*" + +CHARM="charm-9999" +# NAMD_ARCH="Linux-amd64-g++" +NAMD_ARCH="Linux-x86_64" + +NAMD_DOWNLOAD="http://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=NAMD" + +S="${WORKDIR}/${MY_PN}_${MY_PV}_Source" + +pkg_nofetch() { + echo + einfo "Please download ${MY_PN}_${MY_PV}_Source.tar.gz from" + einfo "${NAMD_DOWNLOAD}" + einfo "after agreeing to the license and then move it to" + einfo "${DISTDIR}" + einfo "Be sure to select the ${MY_PV} version!" + echo +} + +src_unpack() { + unpack ${A} + + # apply a few small fixes to make NAMD compile and + # link to the proper libraries +# epatch "${FILESDIR}"/namd-2.6-gentoo-amd64.patch + + cd "${S}" + + # proper compiler and cflags + sed -e "s/g++/$(tc-getCXX)/" \ + -e "s/CXXOPTS = -O3 -march=pentiumpro -ffast-math -static/CXXOPTS = ${CXXFLAGS}/" \ + -e "s/gcc/$(tc-getCC)/" \ + -e "s/COPTS = -O3 -march=pentiumpro -ffast-math -static/COPTS = ${CFLAGS}/" \ + -i arch/${NAMD_ARCH}.arch || \ + die "Failed to setup ${NAMD_ARCH}.arch" + + # configure + ./config tcl fftw ${NAMD_ARCH} +} + +src_compile() { + # build namd + cd "${S}/${NAMD_ARCH}" + emake || die "Failed to build namd" +} + +src_install() { + cd "${S}/${NAMD_ARCH}" + + # the binaries + dobin ${PN}2 psfgen flipbinpdb flipdcd || \ + die "Failed to install binaries" + + cd "${S}" + + # some docs + dodoc announce.txt license.txt notes.txt || \ + die "Failed to install docs" +} + +pkg_postinst() { + echo + einfo "For detailed instructions on how to run and configure" + einfo "NAMD please consults the extensive documentation at" + einfo "http://www.ks.uiuc.edu/Research/namd/" + einfo "and the NAMD tutorials available at" + einfo "http://www.ks.uiuc.edu/Training/Tutorials/" + einfo "Have fun :)" + echo +} |