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| author |   Alexey Shvetsov <alexxy@gentoo.org> | 2009-04-23 11:50:19 +0000 |
|---|---|---|
| committer | Alexey Shvetsov <alexxy@gentoo.org> | 2009-04-23 11:50:19 +0000 |
| commit | 8ade4739386ff309114799de5e4bd80572eeae01 (patch) | |
| tree | c155c9d9cabf440e689a20b2d88f1e3cf2782760 /sci-chemistry/gamess | |
| parent | Make eclass 4.5.{1,2} ready (diff) | |
| download | gentoo-2-8ade4739386ff309114799de5e4bd80572eeae01.tar.gz gentoo-2-8ade4739386ff309114799de5e4bd80572eeae01.tar.bz2 gentoo-2-8ade4739386ff309114799de5e4bd80572eeae01.zip | |
Add support of adjusting MM size at build time for GAMESS-US
(Portage version: 2.2_rc31/cvs/Linux x86_64)
Diffstat (limited to 'sci-chemistry/gamess')
| -rw-r--r-- | sci-chemistry/gamess/ChangeLog | 5 | ||||
| -rw-r--r-- | sci-chemistry/gamess/gamess-20090112.1-r1.ebuild | 20 |
2 files changed, 23 insertions, 2 deletions
diff --git a/sci-chemistry/gamess/ChangeLog b/sci-chemistry/gamess/ChangeLog index d2c1c7088d0d..7237fc901e51 100644 --- a/sci-chemistry/gamess/ChangeLog +++ b/sci-chemistry/gamess/ChangeLog @@ -1,6 +1,9 @@ # ChangeLog for sci-chemistry/gamess # Copyright 1999-2009 Gentoo Foundation; Distributed under the GPL v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.31 2009/04/22 13:07:57 alexxy Exp $ +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.32 2009/04/23 11:50:19 alexxy Exp $ + + 23 Apr 2009; Alexey Shvetsov <alexxy@gentoo.org> gamess-20090112.1-r1: + Add support of adjusting MM size at build time *gamess-20090112.1-r1 (22 Apr 2009) diff --git a/sci-chemistry/gamess/gamess-20090112.1-r1.ebuild b/sci-chemistry/gamess/gamess-20090112.1-r1.ebuild index 99c6edc9f000..e7c3af8ea2b3 100644 --- a/sci-chemistry/gamess/gamess-20090112.1-r1.ebuild +++ b/sci-chemistry/gamess/gamess-20090112.1-r1.ebuild @@ -1,6 +1,6 @@ # Copyright 1999-2009 Gentoo Foundation # Distributed under the terms of the GNU General Public License v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20090112.1-r1.ebuild,v 1.1 2009/04/22 13:07:57 alexxy Exp $ +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20090112.1-r1.ebuild,v 1.2 2009/04/23 11:50:19 alexxy Exp $ inherit eutils toolchain-funcs fortran flag-o-matic @@ -51,6 +51,13 @@ pkg_setup() { if [[ "${ARCH}" == "amd64" ]] && [[ "${FORTRANC}" != "gfortran" ]]; then die "You will need gfortran to compile gamess on amd64" fi + + 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" + ebeep 5 + fi } src_unpack() { @@ -85,6 +92,17 @@ src_unpack() { if use qmmm-tinker; then 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 fi # greate proper activate sourcefile cp "./tools/actvte.code" "./tools/actvte.f" || \ |