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alexxy 09/04/23 11:50:19 |
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Modified: gamess-20090112.1-r1.ebuild ChangeLog |
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Log: |
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Add support of adjusting MM size at build time for GAMESS-US |
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(Portage version: 2.2_rc31/cvs/Linux x86_64) |
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Revision Changes Path |
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1.2 sci-chemistry/gamess/gamess-20090112.1-r1.ebuild |
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file : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/gamess-20090112.1-r1.ebuild?rev=1.2&view=markup |
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plain: http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/gamess-20090112.1-r1.ebuild?rev=1.2&content-type=text/plain |
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diff : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/gamess-20090112.1-r1.ebuild?r1=1.1&r2=1.2 |
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Index: gamess-20090112.1-r1.ebuild |
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=================================================================== |
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RCS file: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20090112.1-r1.ebuild,v |
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retrieving revision 1.1 |
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retrieving revision 1.2 |
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diff -u -r1.1 -r1.2 |
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--- gamess-20090112.1-r1.ebuild 22 Apr 2009 13:07:57 -0000 1.1 |
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+++ gamess-20090112.1-r1.ebuild 23 Apr 2009 11:50:19 -0000 1.2 |
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@@ -1,6 +1,6 @@ |
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# Copyright 1999-2009 Gentoo Foundation |
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# Distributed under the terms of the GNU General Public License v2 |
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-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20090112.1-r1.ebuild,v 1.1 2009/04/22 13:07:57 alexxy Exp $ |
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+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20090112.1-r1.ebuild,v 1.2 2009/04/23 11:50:19 alexxy Exp $ |
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inherit eutils toolchain-funcs fortran flag-o-matic |
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@@ -51,6 +51,13 @@ |
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if [[ "${ARCH}" == "amd64" ]] && [[ "${FORTRANC}" != "gfortran" ]]; |
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then die "You will need gfortran to compile gamess on amd64" |
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fi |
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+ |
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+ if use qmmm-tinker; then |
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+ einfo "By default MM subsistem is restricted to 1000 atoms" |
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+ einfo "if you want larger MM subsystems then you should set" |
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+ einfo "QMMM_GAMESS_MAXMM variable to needed value in your make.conf" |
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+ ebeep 5 |
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+ fi |
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} |
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src_unpack() { |
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@@ -85,6 +92,17 @@ |
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if use qmmm-tinker; then |
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sed -e "s:TINKER=false:TINKER=true:" -i compall lked || \ |
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die "Failed to enable TINKER code" |
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+ if [ "x$QMMM_GAMESS_MAXMM" == "x" ]; then |
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+ einfo "No QMMM_GAMESS_MAXMM set. Using default value = 1000" |
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+ else |
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+ einfo "Setting QMMM_GAMESS_MAXMM to $QMMM_GAMESS_MAXMM" |
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+ sed -e "s:maxatm=1000:maxatm=$QMMM_GAMESS_MAXMM:g" \ |
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+ -i tinker/sizes.i \ |
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+ || die "Setting QMMM_GAMESS_MAXMM failed" |
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+ sed -e "s:MAXATM=1000:MAXATM=$QMMM_GAMESS_MAXMM:g" \ |
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+ -i source/inputb.src \ |
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+ || die "Setting QMMM_GAMESS_MAXMM failed" |
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+ fi |
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fi |
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# greate proper activate sourcefile |
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cp "./tools/actvte.code" "./tools/actvte.f" || \ |
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1.32 sci-chemistry/gamess/ChangeLog |
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file : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/ChangeLog?rev=1.32&view=markup |
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plain: http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/ChangeLog?rev=1.32&content-type=text/plain |
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diff : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/ChangeLog?r1=1.31&r2=1.32 |
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Index: ChangeLog |
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=================================================================== |
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RCS file: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v |
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retrieving revision 1.31 |
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retrieving revision 1.32 |
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diff -u -r1.31 -r1.32 |
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--- ChangeLog 22 Apr 2009 13:07:57 -0000 1.31 |
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+++ ChangeLog 23 Apr 2009 11:50:19 -0000 1.32 |
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@@ -1,6 +1,9 @@ |
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# ChangeLog for sci-chemistry/gamess |
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# Copyright 1999-2009 Gentoo Foundation; Distributed under the GPL v2 |
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-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.31 2009/04/22 13:07:57 alexxy Exp $ |
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+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.32 2009/04/23 11:50:19 alexxy Exp $ |
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+ |
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+ 23 Apr 2009; Alexey Shvetsov <alexxy@g.o> gamess-20090112.1-r1: |
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+ Add support of adjusting MM size at build time |
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|
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*gamess-20090112.1-r1 (22 Apr 2009) |
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