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gentoo-overlay/sci-chemistry/gamess/gamess-20110811.1.ebuild

338 lines
9.8 KiB

# Copyright 1999-2013 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Id$
EAPI=4
inherit eutils fortran-2 flag-o-matic pax-utils toolchain-funcs
DESCRIPTION="A powerful quantum chemistry package"
LICENSE="gamess"
HOMEPAGE="http://www.msg.chem.iastate.edu/GAMESS/GAMESS.html"
SRC_URI="
${P}.tar.gz
qmmm-tinker? ( tinker.tar.Z )"
SLOT="0"
# NOTE: PLEASE do not stabilize gamess. It does not make sense
# since the tarball has fetch restrictions and upstream only
# provides the latest version. In other words: As soon as a
# new version comes out the stable version will be useless since
# users can not get at the tarball any more.
KEYWORDS="~amd64 ~ppc ~x86"
IUSE="mpi neo pax_kernel qmmm-tinker"
CDEPEND="
app-shells/tcsh
mpi? ( virtual/mpi )
virtual/blas"
DEPEND="${CDEPEND}
virtual/pkgconfig"
RDEPEND="${CDEPEND}
net-misc/openssh"
S="${WORKDIR}/${PN}"
RESTRICT="fetch"
GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html"
GAMESS_VERSION="1 AUG 2011 (R1)"
pkg_nofetch() {
echo
elog "Please download ${PN}-current.tar.gz from"
elog "${GAMESS_DOWNLOAD}."
elog "Be sure to select the version ${GAMESS_VERSION} tarball!!"
elog "Then move the tarball to"
elog "${DISTDIR}/${P}.tar.gz"
if use qmmm-tinker ; then
elog "Also download http://www.msg.ameslab.gov/GAMESS/tinker.tar.Z"
elog "and place tinker.tar.Z to ${DISTDIR}"
fi
echo
}
get_fcomp() {
case $(tc-getFC) in
*gfortran* )
FCOMP="gfortran" ;;
ifort )
FCOMP="ifc" ;;
* )
FCOMP=$(tc-getFC) ;;
esac
}
pkg_setup() {
fortran-2_pkg_setup
get_fcomp
# currently amd64 is only supported with gfortran
if [[ "${ARCH}" == "amd64" ]] && [[ ${FCOMP} != *gfortran* ]];
then die "You will need gfortran to compile gamess on amd64"
fi
# note about qmmm-tinker
if use qmmm-tinker; then
einfo "By default MM subsistem is restricted to 1000 atoms"
einfo "if you want larger MM subsystems then you should set"
einfo "QMMM_GAMESS_MAXMM variable to needed value in your make.conf"
einfo "By default maximum number of atom classes types and size of"
einfo "hessian are restricted to 250, 500 and 1000000 respectively"
einfo "If you want larger sizes set:"
einfo "QMMM_GAMESS_MAXCLASS"
einfo "QMMM_GAMESS_MAXCTYP"
einfo "QMMM_GAMESS_MAXHESS"
einfo "in your make.conf"
fi
#note about mpi
if use mpi; then
ewarn ""
ewarn "You should adjust rungms script for your mpi implentation"
ewarn "because deafult one will not work"
ewarn ""
fi
}
src_unpack() {
unpack ${A}
if use qmmm-tinker; then
mv tinker gamess/ || die "failed to move tinker directory"
fi
}
src_prepare() {
tc-export PKG_CONFIG
# apply LINUX-arch patches to gamess makesfiles
epatch "${FILESDIR}/${P}.gentoo.patch"
epatch "${FILESDIR}/${PN}-checktst.patch"
# select arch
# NOTE: please leave lked alone; it should be good as is!!
cd "${S}"
local active_arch;
if [[ "${ARCH}" == "amd64" ]]; then
active_arch="linux64";
else
active_arch="linux32";
fi
# for hardened-gcc let't turn off ssp, since it breakes
# a few routines
if use pax_kernel && [[ ${FCOMP} == g77 ]]; then
FFLAGS="${FFLAGS} -fno-stack-protector-all"
fi
# Enable mpi stuff
if use mpi; then
sed -e "s:set COMM = sockets:set COMM = mpi:g" \
-i ddi/compddi || die "Enabling mpi build failed"
sed -e "s:MPI_INCLUDE_PATH = ' ':MPI_INCLUDE_PATH = '-I/usr/include ':g" \
-i ddi/compddi || die "Enabling mpi build failed"
sed -e "s:MSG_LIBRARIES='../ddi/libddi.a -lpthread':MSG_LIBRARIES='../ddi/libddi.a -lmpi -lpthread':g" \
-i lked || die "Enabling mpi build failed"
fi
# enable NEO
if use neo; then
sed -e "s:NEO=false:NEO=true:" -i compall lked || \
die "Failed to enable NEO code"
else
sed -e "s:NEO=true:NEO=false:" -i compall lked || \
die "Failed to disable NEO code"
fi
# enable GAMESS-qmmm
if use qmmm-tinker; then
epatch "${FILESDIR}/${PN}-qmmm-tinker-fix-idate.patch"
sed -e "s:TINKER=false:TINKER=true:" -i compall lked || \
die "Failed to enable TINKER code"
if [ "x$QMMM_GAMESS_MAXMM" == "x" ]; then
einfo "No QMMM_GAMESS_MAXMM set. Using default value = 1000"
else
einfo "Setting QMMM_GAMESS_MAXMM to $QMMM_GAMESS_MAXMM"
sed -e "s:maxatm=1000:maxatm=$QMMM_GAMESS_MAXMM:g" \
-i tinker/sizes.i \
|| die "Setting QMMM_GAMESS_MAXMM failed"
sed -e "s:MAXATM=1000:MAXATM=$QMMM_GAMESS_MAXMM:g" \
-i source/inputb.src \
|| die "Setting QMMM_GAMESS_MAXMM failed"
fi
if [ "x$QMMM_GAMESS_MAXCLASS" == "x" ]; then
einfo "No QMMM_GAMESS_MAXMM set. Using default value = 250"
else
sed -e "s:maxclass=250:maxclass=$QMMM_GAMESS_MAXCLASS:g" \
-i tinker/sizes.i \
|| die "Setting QMMM_GAMESS_MAXCLASS failed"
fi
if [ "x$QMMM_GAMESS_MAXCTYP" == "x" ]; then
einfo "No QMMM_GAMESS_MAXCTYP set. Using default value = 500"
else
sed -e "s:maxtyp=500:maxtyp=$QMMM_GAMESS_MAXCTYP:g" \
-i tinker/sizes.i \
|| die "Setting QMMM_GAMESS_MAXCTYP failed"
fi
if [ "x$QMMM_GAMESS_MAXHESS" == "x" ]; then
einfo "No QMMM_GAMESS_MAXHESS set. Usingdefault value = 1000000"
else
sed -e "s:maxhess=1000000:maxhess=$QMMM_GAMESS_MAXHESS:g" \
-i tinker/sizes.i \
|| die "Setting QMMM_GAMESS_MAXHESS failed"
fi
fi
# greate proper activate sourcefile
cp "./tools/actvte.code" "./tools/actvte.f" || \
die "Failed to create actvte.f"
sed -e "s/^\*UNX/ /" -i "./tools/actvte.f" || \
die "Failed to perform UNX substitutions in actvte.f"
# fix GAMESS' compall script to use proper CC
sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(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 [[ ${FCOMP} == "ifort" ]]; then
sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \
-i comp || die "Failed setting up comp script"
elif ! use x86; then
sed -e "s/-malign-double //" \
-e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \
-i comp || die "Failed setting up comp script"
else
sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \
-i comp || die "Failed setting up comp script"
fi
# fix up GAMESS' linker script;
sed -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \
-i lked || die "Failed setting up lked script"
# fix up GAMESS' ddi TCP/IP socket build
sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \
-i ddi/compddi || die "Failed setting up compddi script"
# Creating install.info
cat > install.info <<-EOF
#!/bin/csh
setenv GMS_PATH $WORKDIR/gamess
setenv GMS_TARGET $active_arch
setenv GMS_FORTRAN $FCOMP
setenv GMS_MATHLIB atlas
setenv GMS_MATHLIB_PATH /usr/$(get_libdir)/atlas
setenv GMS_DDI_COMM sockets
EOF
}
src_compile() {
# build actvte
cd "${S}"/tools
${FCOMP} -o actvte.x actvte.f || \
die "Failed to compile actvte.x"
# for hardened (PAX) users and ifc we need to turn
# MPROTECT off
if [[ ${FCOMP} == "ifort" ]] && use pax_kernel; then
pax-mark -PemRxS actvte.x
fi
# build gamess
cd "${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 [[ ${FCOMP} == "ifort" ]] && use pax_kernel; then
pax-mark -PemRxS ${PN}.00.x
fi
}
src_install() {
# the executables
dobin ${PN}.00.x rungms \
|| die "Failed installing binaries"
if use !mpi; then
dobin ddi/ddikick.x \
|| die "Failed installing binaries"
fi
# the docs
dodoc *.DOC qmnuc/*.DOC || die "Failed installing docs"
# install ericftm
insinto /usr/share/${PN}
doins auxdata/ericfmt.dat || die "Failed installing ericfmt.dat"
# install mcpdata
insinto /usr/share/${PN}/MCP
doins auxdata/MCP/* || die "Failed installing MCP"
# install BASES
insinto /usr/share/${PN}/BASES
doins auxdata/BASES/* || die "Failed installing BASES"
# install QUANPOL
insinto /usr/share/${PN}/QUANPOL
doins auxdata/QUANPOL/* || die "Failed installing QUANPOL"
# install tinker params in case of qmmm
if use qmmm-tinker ; then
dodoc tinker/simomm.doc || die "Failed installing docs"
insinto /usr/share/${PN}
doins -r tinker/params51 || die "Failed to install Tinker params"
fi
# 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/${PN}/tests
insopts -m0644
doins tests/* || die "Failed installing tests"
insopts -m0744
doins runall || die "Failed installing tests"
doins tools/checktst/checktst tools/checktst/chkabs || \
die "Failed to install main test checker"
doins tools/checktst/exam* || \
die "Failed to install individual test files"
insinto /usr/share/${PN}/neotests
insopts -m0644
doins -r qmnuc/neotests/* || die "Failed to install NEO tests"
}
pkg_postinst() {
echo
einfo "Before you use GAMESS for any serious work you HAVE"
einfo "to run the supplied test files located in"
einfo "/usr/share/gamess/tests and check them thoroughly."
einfo "Otherwise all scientific publications resulting from"
einfo "your GAMESS runs should be immediately rejected :)"
einfo "To do so copy the content of /usr/share/gamess/tests"
einfo "to some temporary location and execute './runall'. "
einfo "Then run the checktst script in the same directory to"
einfo "validate the tests."
einfo "Please consult TEST.DOC and the other docs!"
if [[ ${FCOMP} == "ifort" ]]; 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
}