diff options
| -rw-r--r-- | sci-chemistry/gamess/ChangeLog | 10 | ||||
| -rw-r--r-- | sci-chemistry/gamess/Manifest | 28 | ||||
| -rw-r--r-- | sci-chemistry/gamess/files/digest-gamess-05272005.5 | 1 | ||||
| -rw-r--r-- | sci-chemistry/gamess/gamess-05272005.5.ebuild | 223 |
4 files changed, 247 insertions, 15 deletions
diff --git a/sci-chemistry/gamess/ChangeLog b/sci-chemistry/gamess/ChangeLog index e5a803c20357..15b355989e76 100644 --- a/sci-chemistry/gamess/ChangeLog +++ b/sci-chemistry/gamess/ChangeLog @@ -1,6 +1,12 @@ # ChangeLog for sci-chemistry/gamess -# Copyright 1999-2005 Gentoo Foundation; Distributed under the GPL v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.5 2005/12/07 15:01:23 markusle Exp $ +# Copyright 1999-2006 Gentoo Foundation; Distributed under the GPL v2 +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.6 2006/01/20 17:23:32 markusle Exp $ + +*gamess-05272005.5 (20 Jan 2006) + + 20 Jan 2006; Markus Dittrich <markusle@gentoo.org> + +gamess-05272005.5.ebuild: + Bump to latest revision 27 JUN 2005 (R5). *gamess-05272005.3-r2 (07 Dec 2005) diff --git a/sci-chemistry/gamess/Manifest b/sci-chemistry/gamess/Manifest index 95f8ca23794f..c74b9cdb92b3 100644 --- a/sci-chemistry/gamess/Manifest +++ b/sci-chemistry/gamess/Manifest @@ -1,18 +1,20 @@ -MD5 189d64d4b2256ad8e759f5266216254c gamess-05272005.3-r2.ebuild 6664 -MD5 2e42d76c41b4338282fe7e1b5cfd3093 gamess-05272005.3-r1.ebuild 6664 -MD5 81efef3dd25f618ec470f589743f1882 gamess-05272005.3.ebuild 7057 -MD5 4ffbd6e0cfcfd916033f205950641b7a ChangeLog 1730 -MD5 041650a939ada57b9df1755a488ad1b7 metadata.xml 254 -MD5 bfc4049f6e2546889b161c6c9b3be72f files/runall-gentoo.patch 688 -MD5 51d32e48137f8f59ff14cd870cbc70b2 files/digest-gamess-05272005.3-r1 70 -MD5 51d32e48137f8f59ff14cd870cbc70b2 files/digest-gamess-05272005.3-r2 70 -MD5 d2f6837d02ac960e7bed4addf9632eec files/lked-gentoo.patch 783 +MD5 379a1f9dfc103c328a3c9cc0f93b982d ChangeLog 1891 MD5 5b5d5d5d530d675c1f8fea3e2bda27c6 files/comp-gentoo.1.patch 1376 -MD5 51d32e48137f8f59ff14cd870cbc70b2 files/digest-gamess-05272005.3 70 -MD5 e980cc327bd2de746b91a395f1af3e0f files/compddi-gentoo.patch 975 MD5 cc629344d268783ea8be555bd06249af files/comp-gentoo.patch 1276 -MD5 e4d9a65b9c8e365bf2e4f2de8a5e1e55 files/runall-gentoo.1.patch 483 MD5 88aa0ef3a19289c609a5167e2176bbf6 files/compall-gentoo.patch 445 +MD5 e980cc327bd2de746b91a395f1af3e0f files/compddi-gentoo.patch 975 MD5 7635651c5b13ead41c16d56094238fcb files/ddi-use-ssh-gentoo.patch 518 -MD5 b071fb871be1c8b9bc57bcd160dc6fd9 files/rungms-gentoo.patch 1801 +MD5 51d32e48137f8f59ff14cd870cbc70b2 files/digest-gamess-05272005.3 70 +MD5 51d32e48137f8f59ff14cd870cbc70b2 files/digest-gamess-05272005.3-r1 70 +MD5 51d32e48137f8f59ff14cd870cbc70b2 files/digest-gamess-05272005.3-r2 70 +MD5 2ce51ae457f40f1b4d7499b7d7e3dd17 files/digest-gamess-05272005.5 71 +MD5 d2f6837d02ac960e7bed4addf9632eec files/lked-gentoo.patch 783 +MD5 e4d9a65b9c8e365bf2e4f2de8a5e1e55 files/runall-gentoo.1.patch 483 +MD5 bfc4049f6e2546889b161c6c9b3be72f files/runall-gentoo.patch 688 MD5 549e3fee1dda6f731af6c5da281e5fd7 files/rungms-gentoo.1.patch 1804 +MD5 b071fb871be1c8b9bc57bcd160dc6fd9 files/rungms-gentoo.patch 1801 +MD5 2e42d76c41b4338282fe7e1b5cfd3093 gamess-05272005.3-r1.ebuild 6664 +MD5 189d64d4b2256ad8e759f5266216254c gamess-05272005.3-r2.ebuild 6664 +MD5 81efef3dd25f618ec470f589743f1882 gamess-05272005.3.ebuild 7057 +MD5 8215cbf09d5546ae271659d60f6fbd92 gamess-05272005.5.ebuild 6661 +MD5 041650a939ada57b9df1755a488ad1b7 metadata.xml 254 diff --git a/sci-chemistry/gamess/files/digest-gamess-05272005.5 b/sci-chemistry/gamess/files/digest-gamess-05272005.5 new file mode 100644 index 000000000000..2e8298498337 --- /dev/null +++ b/sci-chemistry/gamess/files/digest-gamess-05272005.5 @@ -0,0 +1 @@ +MD5 09e83e9ccccf78b2f37ac7c382e32193 gamess-05272005.5.tar.gz 10120371 diff --git a/sci-chemistry/gamess/gamess-05272005.5.ebuild b/sci-chemistry/gamess/gamess-05272005.5.ebuild new file mode 100644 index 000000000000..7d71ade144f3 --- /dev/null +++ b/sci-chemistry/gamess/gamess-05272005.5.ebuild @@ -0,0 +1,223 @@ +# Copyright 1999-2006 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-05272005.5.ebuild,v 1.1 2006/01/20 17:23:32 markusle Exp $ + +inherit eutils toolchain-funcs fortran + +DESCRIPTION="A powerful quantum chemistry package" +LICENSE="gamess" +HOMEPAGE="http://www.msg.ameslab.gov/GAMESS/GAMESS.html" +SRC_URI="${P}.tar.gz" + +SLOT="0" +KEYWORDS="~x86" +IUSE="ifc hardened blas" + +RESTRICT="fetch" + +DEPEND="app-shells/tcsh + ifc? ( >=dev-lang/ifc-8.1 ) + hardened? ( sys-apps/paxctl ) + blas? ( virtual/blas )" + +RDEPEND="app-shells/tcsh + net-misc/openssh + ifc? ( >=dev-lang/ifc-8.1 )" + +S="${WORKDIR}/${PN}" + +GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" +GAMESS_VERSION="27 JUN 2005 (R5)" + + +pkg_nofetch() { + echo + einfo "Please download ${PN}-current.tar.gz from" + einfo "${GAMESS_DOWNLOAD}." + einfo "Be sure to select the version ${GAMESS_VERSION} tarball!!" + einfo "Then move the tarball to" + einfo "${DISTDIR}/${P}.tar.gz" + echo +} + +pkg_setup() { + # make sure we have the proper fortan compiler; + # use ifc for USE="ifc" and g77 otherwise + if use ifc; then + need_fortran ifc + else + need_fortran g77 + fi + + # blas and ifc don't go together + if use blas && use ifc; then + die "${PN} can not be compiled with USE=blas and USE=ifc" + fi +} + +src_unpack() { + unpack ${A} + + # apply LINUX-arch patches to gamess makesfiles + epatch "${FILESDIR}"/comp-gentoo.patch + epatch "${FILESDIR}"/compall-gentoo.patch + epatch "${FILESDIR}"/lked-gentoo.patch + epatch "${FILESDIR}"/ddi-use-ssh-gentoo.patch + epatch "${FILESDIR}"/compddi-gentoo.patch + epatch "${FILESDIR}"/rungms-gentoo.1.patch + epatch "${FILESDIR}"/runall-gentoo.1.patch + + # for hardened-gcc let't turn off ssp, since it breakes + # a few routines + cd "${S}" + if use hardened && [[ $(tc-getF77) = f77 ]]; then + FFLAGS="${FFLAGS} -fno-stack-protector-all" + fi + + # greate proper activate sourcefile + cp "./tools/actvte.code" "./tools/actvte.f" || \ + die || "Failed to create actvte.f" + sed -e "s/^\*UNX/ /" -i "./tools/actvte.f" || \ + die || "Failed to perform UNX substitutions in actvte.f" + + # fix GAMESS' compall script to use proper CC + sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(tc-getCC) -c \$extraflags source/zunix.c|" \ + -i compall || die "Failed setting up compall script" + + # insert proper FFLAGS into GAMESS' comp makefile + # in case we're using ifc let's strip all the gcc + # specific stuff + if use ifc; then + sed -e "s/-malign-double -fautomatic /-cm -w \$MODULE.f/" \ + -e "s/-Wno-globals -fno-globals \$MODULE.f//" \ + -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \ + -e "s/gentoo-g77/$(tc-getF77)/" \ + -i comp || die "Failed setting up comp script" + else + sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ + -e "s/gentoo-g77/$(tc-getF77)/" \ + -i comp || die "Failed setting up comp script" + fi + + # use proper blas + if ! use blas; then + sed -e "s|/usr/lib/libblas.a|/usr/lib/dontuselibblas.a|" \ + -i lked || die "Failed to adjust blas in lked" + fi + + # fix up GAMESS' linker script; + if use ifc; then + sed -e "s/gentoo-LDR='g77'/LDR='$(tc-getF77)'/" \ + -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ + -i lked || die "Failed setting up lked script" + else + sed -e "s/gentoo-LDR='g77'/LDR='$(tc-getF77)'/" \ + -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ + -i lked || die "Failed patching lked script" + fi + + # fix up GAMESS' ddi TCP/IP socket build + sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \ + -i ddi/compddi || die "Failed setting up compddi script" + + # for ifc we have to fix the number of underscores of fortran + # symbols, otherwise the linker will barf + if use ifc; then + sed -e "s/gentoo-F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=2/F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=1/" \ + -i ddi/compddi || die "Failed fixing underscores in compddi" + else + sed -e "s/gentoo-F77_OPTS/F77_OPTS/" \ + -i ddi/compddi || die "Failed fixing underscores in compddi" + fi +} + +src_compile() { + # build actvte + cd "${S}"/tools + $(tc-getF77) -o actvte.x actvte.f || die "Failed to compile actvte.x" + + # for hardened (PAX) users and ifc we need to turn + # MPROTECT off + if use ifc && use hardened; then + /sbin/paxctl -PemRxS actvte.x 2> /dev/null || \ + die "paxctl failed on actvte.x" + fi + + # build gamess + cd "${S}" + ./compall || die "compall failed" + + # build the ddi TCP/IP socket stuff + cd ${S}/"ddi" + ./compddi || die "compddi failed" + + # finally, link it all together + cd "${S}" + ./lked || die "lked failed" + + # for hardened (PAX) users and ifc we need to turn + # MPROTECT off + if use ifc && use hardened; then + /sbin/paxctl -PemRxS ${PN}.00.x 2> /dev/null || \ + die "paxctl failed on actvte.x" + fi +} + +src_install() { + cd "${S}" + + # the executables + dobin ${PN}.00.x ddi/ddikick.x rungms \ + || die "Failed installing binaries" + + # the docs + dodoc *.DOC || die "Failed installing docs" + + # install ericftm + insinto /usr/share/${PN}/ericfmt + doins ericfmt.dat || die "Failed installing ericfmt.dat" + + # install mcpdata + insinto /usr/share/${PN}/mcpdata + doins mcpdata/* || die "Failed installing mcpdata" + + # install the tests the user should run, and + # fix up the runscript; also grab a copy of rungms + # so the user is ready to run the tests + insinto /usr/share/${PN}/tests + insopts -m0644 + doins tests/* || die "Failed installing tests" + insopts -m0744 + doins runall || die "Failed installing tests" +} + +pkg_postinst() { + echo + ewarn "Before you use GAMESS for any serious work you HAVE" + ewarn "to run the supplied test files located in" + ewarn "/usr/share/gamess/tests and check them thoroughly." + ewarn "Otherwise all scientific publications resulting from" + ewarn "your GAMESS runs should be immediately rejected :)" + ewarn "To do so copy the content of /usr/share/gamess/tests" + ewarn "to some temporary location and execute './runall'. " + ewarn "Please consult TEST.DOC and the other docs!" + ewarn "NOTE: Due to a g77 implementation issue the TDHF code" + ewarn " currently does not work and exam39 will, therefore," + ewarn " not run properly. Please watch bug #114367 " + ewarn " for this issue!" + + if use ifc; then + echo + ewarn "IMPORTANT NOTE: We STRONGLY recommend to stay away" + ewarn "from ifc-9.0 for now and use the ifc-8.1 series of" + ewarn "compilers UNLESS you can run through ALL of the " + ewarn "test cases (see above) successfully." + fi + + echo + einfo "If you want to run on more than a single CPU" + einfo "you will have to acquaint yourself with the way GAMESS" + einfo "does multiprocessor runs and adjust rungms according to" + einfo "your target network architecture." + echo +} |