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author | 2018-10-24 20:35:34 +0300 | |
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committer | 2018-10-24 20:35:34 +0300 | |
commit | b056425a7b885b004d8a23c57e3c9fe664f27fb6 (patch) | |
tree | 6647ba0ea8ad19aa10fe9c473b3b043d7621ea38 | |
parent | mail-client/sylpheed: add TOFU support (diff) | |
download | bircoph-b056425a7b885b004d8a23c57e3c9fe664f27fb6.tar.gz bircoph-b056425a7b885b004d8a23c57e3c9fe664f27fb6.tar.bz2 bircoph-b056425a7b885b004d8a23c57e3c9fe664f27fb6.zip |
sci-chemistry/gamess: add for testing
Signed-off-by: Andrew Savchenko <bircoph@gentoo.org>
Package-Manager: Portage-2.3.51, Repoman-2.3.11
-rw-r--r-- | sci-chemistry/gamess/Manifest | 2 | ||||
-rw-r--r-- | sci-chemistry/gamess/files/gamess-20180930.3.gentoo.patch | 185 | ||||
-rw-r--r-- | sci-chemistry/gamess/files/gamess-qmmm-tinker-fix-idate.patch | 20 | ||||
-rw-r--r-- | sci-chemistry/gamess/gamess-20180930.3.ebuild | 372 | ||||
-rw-r--r-- | sci-chemistry/gamess/metadata.xml | 20 |
5 files changed, 599 insertions, 0 deletions
diff --git a/sci-chemistry/gamess/Manifest b/sci-chemistry/gamess/Manifest new file mode 100644 index 0000000..50ef194 --- /dev/null +++ b/sci-chemistry/gamess/Manifest @@ -0,0 +1,2 @@ +DIST gamess-20180930.3.tar.gz 95358083 BLAKE2B 145015808e9dcc1ab0b19766f1c968bc5f2ffcb74f1a3f94a7aa1b21368b79e3c2114a13aa0493e0475784bdbcfd3ced8351c9e0e2f5d7dab04e47c4387e9bd5 SHA512 f483b45df450aa47399086113d68603c20e2c9cbd2f7e124e3ce43b3e2d0c6c1b583b956ac470d59614e259ad2dbc603e52bb91448a5c1dc2f2a919ab60dbeed +DIST tinker.tar.gz 1205320 BLAKE2B fb80a73a70c263fa19ea1f7a4f7829ccd02faca23cf57641e089a68b392092f504bb1d025084623cb4cd23f143020b359facc9d3681458d597720af60012fbab SHA512 3bfd94d1f992db0fba4c58aed3656c6450faf60b689f037b1408ec32b7ad1c1e35f4193da80873925edf73de9ce50d08a179b66b81b1dd4c95de5468aa25fc7e diff --git a/sci-chemistry/gamess/files/gamess-20180930.3.gentoo.patch b/sci-chemistry/gamess/files/gamess-20180930.3.gentoo.patch new file mode 100644 index 0000000..883e6d8 --- /dev/null +++ b/sci-chemistry/gamess/files/gamess-20180930.3.gentoo.patch @@ -0,0 +1,185 @@ +diff -Naurd gamess.orig/comp gamess/comp +--- gamess.orig/comp 2018-10-01 06:45:26.000000000 +0300 ++++ gamess/comp 2018-10-23 17:24:42.094888310 +0300 +@@ -1585,7 +1585,7 @@ + # + case gfortran: + # +- set OPT='-O2' ++ set gentoo-OPT='-O2' + if ($MODULE == zheev) set OPT='-O0' # defensive compiling + + set EXTRAOPT=" " +@@ -1698,7 +1698,7 @@ + # optimizations in 32 bit mode, as a function of the ifort version. + # + case ifort: +- set OPT = '-O3' ++ set gentoo-OPT = '-O2' + if ($MODULE == delocl) set OPT='-O0' # from Cheol + if ($MODULE == prpamm) set OPT='-O0' # for exam13 + if ($MODULE == zheev) set OPT='-O0' +@@ -1944,7 +1944,7 @@ + # + # first, initialize OPT and EXTRAOPT + # +- set OPT='-O2' ++ set gentoo-OPT='-O2' + if ($MODULE == zheev) set OPT='-O0' # defensive compiling + + set EXTRAOPT=" " +@@ -2109,7 +2109,7 @@ + # -WB means warn but don't fail on out-of-bounds array references + # -ftz flushes underflow results to zero + # +- set OPT = '-O2' ++ set gentoo-OPT = '-O2' + if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS" + # alas, I'm so tired of hearing about so many versions failing to + # diagonalize, that this time critical code is run w/o optimization. +@@ -2331,6 +2331,10 @@ + case 5.1: + case 5.2: + case 5.3: ++ case 5.4: ++ case 6.0: ++ case 6.1: ++ case 6.2: + if ($MODULE == cosmo) set OPT='-O0' + if ($MODULE == dcscf) set OPT='-O0' + if ($MODULE == tddgrd) set OPT='-O0' +diff -Naurd gamess.orig/ddi/compddi gamess/ddi/compddi +--- gamess.orig/ddi/compddi 2018-08-07 10:23:20.000000000 +0300 ++++ gamess/ddi/compddi 2018-10-23 17:14:31.801671875 +0300 +@@ -696,7 +696,7 @@ + + set FORTRAN=$GMS_FORTRAN # might be g77, gfortran, ifort, pgf77, f2c + +- set CC = 'gcc' ++ set gentoo-CC = 'gcc' + set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./" + set CLIBS = "-lpthread" + +@@ -751,7 +751,7 @@ + if (`uname -p` == ia64) set ARCH='' + if (`uname -p` == aarch64) set ARCH='-mcpu=native' + +- set CC = 'gcc' ++ set gentoo-CC = 'gcc' + set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./" + set CLIBS = "-lpthread" + +diff -Naurd gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c +--- gamess.orig/ddi/kickoff/ddikick.c 2018-02-08 00:15:23.000000000 +0300 ++++ gamess/ddi/kickoff/ddikick.c 2018-10-23 17:14:31.801671875 +0300 +@@ -105,7 +105,7 @@ + remoteshell = argv[++i]; + } else { + if((remoteshell = getenv("DDI_RSH")) == NULL) { +- remoteshell = (char *) strdup("rsh"); ++ remoteshell = (char *) strdup("ssh"); + } + } + +diff -Naurd gamess.orig/gms-files.csh gamess/gms-files.csh +--- gamess.orig/gms-files.csh 2018-10-01 06:45:26.000000000 +0300 ++++ gamess/gms-files.csh 2018-10-23 17:14:31.802671840 +0300 +@@ -28,7 +28,7 @@ + # to see all the file definitions (one is just below). + # + #---quiet---set echo +-setenv AUXDATA $GMSPATH/auxdata ++setenv AUXDATA /usr/share/gamess + setenv EXTBAS /dev/null + setenv NUCBAS /dev/null + setenv EXTCAB /dev/null +diff -Naurd gamess.orig/lked gamess/lked +--- gamess.orig/lked 2018-10-01 06:45:26.000000000 +0300 ++++ gamess/lked 2018-10-23 17:28:20.981434120 +0300 +@@ -368,12 +368,12 @@ + switch ($GMS_FORTRAN) + case gfortran: + set LDR='gfortran' +- set LDOPTS=' ' ++ set gentoo-LDOPTS=' ' + set FORTLIBS=' ' + breaksw + case ifort: + set LDR='ifort' +- set LDOPTS=' ' # add '-Wl,-M' to see load map ++ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map + set FORTLIBS='-Vaxlib' + breaksw + case pgfortran: +@@ -432,12 +432,7 @@ + # Otherwise, attempt a link against shared object libs. + # See the 64 bit Atlas below for a way to fix the linker's + # not being able to locate -lf77blas, if that happens. +- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then +- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a" +- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a" +- else +- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas" +- endif ++ set MATHLIBS=`${PKG_CONFIG} --libs blas` + set BLAS=' ' + breaksw + +@@ -506,13 +501,13 @@ + switch ($GMS_FORTRAN) + case gfortran: + set LDR='gfortran' +- set LDOPTS=' ' ++ set gentoo-LDOPTS=' ' + set FORTLIBS=' ' + if ($GMS_OPENMP == true) set LDOPTS="$LDOPTS -fopenmp" + breaksw + case ifort: + set LDR='ifort' +- set LDOPTS='-i8' # -Wl,-M generates a load map ++ set gentoo-LDOPTS=' ' # -Wl,-M generates a load map + # this auxiliary library seems to have disappeared in ifort 10 + set FORTLIBS=' ' + if ($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib' +@@ -672,12 +667,7 @@ + # ln -s liblapack_atlas.so.3.0 liblapack.so + # ln -s liblapack.so.3.0 liblapack.so + # It is strange the RPM's don't do these soft links for us. +- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then +- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a" +- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a" +- else +- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas" +- endif ++ set MATHLIBS=`${PKG_CONFIG} --libs blas` + if ($CCHEM == true) then + set MATHLIBS="-L$GMS_MATHLIB_PATH -Wl,--start-group -lf77blas -latlas -lcblas -llapack -Wl,--end-group" + endif +diff -Naurd gamess.orig/runall gamess/runall +--- gamess.orig/runall 2018-02-08 00:15:24.000000000 +0300 ++++ gamess/runall 2018-10-23 17:14:31.802671840 +0300 +@@ -46,7 +46,7 @@ + xgms -v $VERNO -q $QUEUE -l exam$NUM.log exam$NUM + sleep 2 + else +- ./rungms exam$NUM $VERNO 1 >& exam$NUM.log ++ rungms exam$NUM $VERNO 1 >& exam$NUM.log + endif + @ i++ + end +diff -Naurd gamess.orig/rungms gamess/rungms +--- gamess.orig/rungms 2018-10-01 06:45:26.000000000 +0300 ++++ gamess/rungms 2018-10-23 17:29:37.732820347 +0300 +@@ -61,9 +61,9 @@ + # See also a very old LoadLeveler "ll-gms" for some IBM systems. + # + set TARGET=sockets +-set SCR=/scr1/$USER +-set USERSCR=~/gamess-devv +-set GMSPATH=~/gamess-devv ++set SCR=`pwd` ++set USERSCR=`pwd` ++set GMSPATH=/usr/bin + # + set JOB=$1 # name of the input file xxx.inp, give only the xxx part + set VERNO=$2 # revision number of the executable created by 'lked' step diff --git a/sci-chemistry/gamess/files/gamess-qmmm-tinker-fix-idate.patch b/sci-chemistry/gamess/files/gamess-qmmm-tinker-fix-idate.patch new file mode 100644 index 0000000..34f2913 --- /dev/null +++ b/sci-chemistry/gamess/files/gamess-qmmm-tinker-fix-idate.patch @@ -0,0 +1,20 @@ +diff -urN gamess/tinker.orig/Libtad.f gamess/tinker/Libtad.f +--- gamess/tinker.orig/Libtad.f 2010-05-12 21:41:56.000000000 +0400 ++++ gamess/tinker/Libtad.f 2010-12-08 01:05:31.000000000 +0300 +@@ -1332,11 +1332,15 @@ + c and for Macintosh under Absoft Pro Fortran 5.0 + c + integer hms(3) ++ integer tarray(3) + call itime (hms) + hour = hms(1) + minute = hms(2) + second = hms(3) +- call idate (month,day,year) ++ call idate (tarray) ++ month = tarray(1) ++ day = tarray(2) ++ year = tarray(3) + c + c code for IBM RS/6000 under AIX appends an underscore + c diff --git a/sci-chemistry/gamess/gamess-20180930.3.ebuild b/sci-chemistry/gamess/gamess-20180930.3.ebuild new file mode 100644 index 0000000..ce3b8eb --- /dev/null +++ b/sci-chemistry/gamess/gamess-20180930.3.ebuild @@ -0,0 +1,372 @@ +# Copyright 1999-2018 Gentoo Authors +# Distributed under the terms of the GNU General Public License v2 + +EAPI=6 + +inherit fortran-2 flag-o-matic pax-utils toolchain-funcs + +DESCRIPTION="A powerful quantum chemistry package" +HOMEPAGE="http://www.msg.chem.iastate.edu/GAMESS/GAMESS.html" +SRC_URI=" + ${P}.tar.gz + qmmm-tinker? ( tinker.tar.gz )" + +SLOT="0" +LICENSE="gamess" +# NOTE: PLEASE do not stabilize gamess. It does not make sense +# since the tarball has fetch restrictions and upstream only +# provides the latest version. In other words: As soon as a +# new version comes out the stable version will be useless since +# users can not get at the tarball any more. +KEYWORDS="~amd64 ~x86" +IUSE="mpi msucc neo openmp pax_kernel qmmm-tinker vb2000" + +CDEPEND=" + app-shells/tcsh + mpi? ( virtual/mpi ) + virtual/blas" +DEPEND="${CDEPEND} + virtual/pkgconfig" +RDEPEND="${CDEPEND} + net-misc/openssh" + +REQUIRED_USE="( + openmp? ( !neo !vb2000 ) )" + +S="${WORKDIR}/${PN}" + +RESTRICT="fetch" + +GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" +GAMESS_VERSION="September 30, 2018 R3" + +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.gz" + elog "and place tinker.tar.gz 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 + + if use openmp; then + tc-has-openmp || die "Please use an openmp capable compiler like gcc[openmp]" + fi +} + +src_unpack() { + unpack ${A} + + if use qmmm-tinker; then + mv tinker gamess/ || die "failed to move tinker directory" + fi +} + +src_prepare() { + tc-export PKG_CONFIG + # apply LINUX-arch patches to gamess makesfiles + eapply "${FILESDIR}/${P}.gentoo.patch" + eapply_user + # select arch + # NOTE: please leave lked alone; it should be good as is!! + cd "${S}" + local active_arch; + if [[ "${ARCH}" == "amd64" ]]; then + active_arch="linux64"; + else + active_arch="linux32"; + fi + + # fix "relocation truncated to fit" problem + append-flags -mcmodel=medium + append-ldflags -mcmodel=medium + + # 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 VB2000 + if use vb2000; then + sed -e "s:VB2000=false:VB2000=true:" -i compall lked || \ + die "Failed to enable VB2000 code" + else + sed -e "s:VB2000=true:VB2000=false:" -i compall lked || \ + die "Failed to disable VB2000 code" + fi + # enable GAMESS-qmmm + if use qmmm-tinker; then + eapply "${FILESDIR}/${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=$QMMM_GAMESS_MAXHESS:g" \ + -i tinker/sizes.i \ + || die "Setting QMMM_GAMESS_MAXHESS failed" + fi + fi + # create proper activate sourcefile + cp "./tools/actvte.code" "./tools/actvte.f" || \ + die "Failed to create actvte.f" + sed -e "s/^\*UNX/ /" -i "./tools/actvte.f" || \ + die "Failed to perform UNX substitutions in actvte.f" + + # fix GAMESS' compall script to use proper CC + sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(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_BUILD_DIR $WORKDIR/gamess + setenv GMS_TARGET $active_arch + setenv GMS_FORTRAN $FCOMP + setenv GMS_GFORTRAN_VERNO $(gcc-major-version).$(gcc-minor-version) + setenv GMS_MATHLIB atlas + setenv GMS_MATHLIB_PATH /usr/$(get_libdir)/atlas + setenv GMS_DDI_COMM sockets + setenv GMS_LIBCCHEM false + setenv GMS_PHI false + setenv GMS_SHMTYPE sysv + setenv GMS_OPENMP $(usex openmp true false) + setenv GMS_MSUCC $(usex msucc true false) + EOF + +} + +src_compile() { + # build actvte + cd "${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 ${PN}.00.x rungms gms-files.csh \ + || die "Failed installing binaries" + if use !mpi; then + dobin ddi/ddikick.x \ + || die "Failed installing binaries" + fi + + # the docs + dodoc *.DOC qmnuc/*.DOC + + # install ericftm + insinto /usr/share/${PN} + doins auxdata/ericfmt.dat + + # install mcpdata + insinto /usr/share/${PN}/MCP + doins auxdata/MCP/* + + # install BASES + insinto /usr/share/${PN}/BASES + doins auxdata/BASES/* + + # install QUANPOL + insinto /usr/share/${PN}/QUANPOL + doins auxdata/QUANPOL/* + + # install tinker params in case of qmmm + if use qmmm-tinker ; then + dodoc tinker/simomm.doc + insinto /usr/share/${PN} + doins -r tinker/params51 + 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/${PN}/tests + insopts -m0644 + doins -r tests/* + insopts -m0744 + doins runall + #doins tools/checktst/checktst tools/checktst/chkabs || \ + # die "Failed to install main test checker" + #doins tools/checktst/exam* || \ + # die "Failed to install individual test files" + + insinto /usr/share/${PN}/neotests + insopts -m0644 + doins -r qmnuc/neotests/* + + if use vb2000; then + insinto /usr/share/${PN}/vb2000 + insopts -m0644 + doins -r vb2000/{MAP,VBOLIB,test_results,tests} + insopts -m0744 + doins -r vb2000/{checktst,checkvbtst,runallvb} + docinto vb2000 + dodoc vb2000/DOC/* + fi +} + +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 +} diff --git a/sci-chemistry/gamess/metadata.xml b/sci-chemistry/gamess/metadata.xml new file mode 100644 index 0000000..7c7fbea --- /dev/null +++ b/sci-chemistry/gamess/metadata.xml @@ -0,0 +1,20 @@ +<?xml version="1.0" encoding="UTF-8"?> +<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd"> +<pkgmetadata> + <maintainer type="person"> + <email>alexxy@gentoo.org</email> + <name>Alexey Shvetsov</name> + </maintainer> + <maintainer type="project"> + <email>sci-chemistry@gentoo.org</email> + <name>Gentoo Chemistry Project</name> + </maintainer> + <use> + <flag name="msucc">Build Michigan State University CCT3 and CCSD3A methods. + This will increase build time and memory requirements by multiple times</flag> + <flag name="neo">Enable NEO for nuclear basis support</flag> + <flag name="pax_kernel">Make this package work on PAX kernels</flag> + <flag name="qmmm-tinker">Enable tinker qmmm code</flag> + <flag name="vb2000">Enable Valence Bond method using VB2000 code</flag> + </use> +</pkgmetadata> |