commit: e4668719ee18d3ef33713ab3e024bc32798a0529 Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz> AuthorDate: Mon Feb 16 16:09:25 2015 +0000 Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz> CommitDate: Mon Feb 16 16:09:25 2015 +0000 URL: http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=e4668719
In sci-chemistry/nwchem-6.5_p26243-r6 two new upstream patches added (Dmapp_inc and Print1e), limit for internal coordinates increased to accomodate icosahedral clusters Package-Manager: portage-2.2.15 --- sci-chemistry/nwchem/ChangeLog | 8 ++++++++ .../nwchem/files/nwchem-6.5-icosahedron_zcoord.patch | 12 ++++++++++++ ...chem-6.5_p26243-r5.ebuild => nwchem-6.5_p26243-r6.ebuild} | 7 +++++-- 3 files changed, 25 insertions(+), 2 deletions(-) diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog index 153b2dc..9b16e00 100644 --- a/sci-chemistry/nwchem/ChangeLog +++ b/sci-chemistry/nwchem/ChangeLog @@ -2,6 +2,14 @@ # Copyright 1999-2015 Gentoo Foundation; Distributed under the GPL v2 # $Header: $ +*nwchem-6.5_p26243-r6 (16 Feb 2015) + + 16 Feb 2015; Honza Macháček <hloupy.ho...@centrum.cz> + -nwchem-6.5_p26243-r5.ebuild, +nwchem-6.5_p26243-r6.ebuild, + +files/nwchem-6.5-icosahedron_zcoord.patch: + 2 new upstream patches added (Dmapp_inc and Print1e), limit for internal + coordinates increased to accomodate icosahedral clusters + *nwchem-6.5_p26243-r5 (15 Jan 2015) 15 Jan 2015; Honza Macháček <hloupy.ho...@centrum.cz> diff --git a/sci-chemistry/nwchem/files/nwchem-6.5-icosahedron_zcoord.patch b/sci-chemistry/nwchem/files/nwchem-6.5-icosahedron_zcoord.patch new file mode 100644 index 0000000..acd60d3 --- /dev/null +++ b/sci-chemistry/nwchem/files/nwchem-6.5-icosahedron_zcoord.patch @@ -0,0 +1,12 @@ +diff -Naurp nwchem.orig/src/geom/geom_hnd.F nwchem/src/geom/geom_hnd.F +--- nwchem.orig/src/geom/geom_hnd.F 2014-09-10 18:11:03.000000000 +0000 ++++ nwchem/src/geom/geom_hnd.F 2015-01-28 16:14:38.249027101 +0000 +@@ -1644,7 +1644,7 @@ c + nlnba=3*mxlnba + if (.not. zdone) goto 55555 ! attempt to recover + c +- if (nzvar .gt. 10*(max(6,3*nat-6))) then ++ if (nzvar .gt. 20*(max(6,3*nat-6))) then + c + c Made a z-matrix but it is asburdly big. Nothing yet to fix this + c diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r5.ebuild b/sci-chemistry/nwchem/nwchem-6.5_p26243-r6.ebuild similarity index 96% rename from sci-chemistry/nwchem/nwchem-6.5_p26243-r5.ebuild rename to sci-chemistry/nwchem/nwchem-6.5_p26243-r6.ebuild index efbae8f..118d6a5 100644 --- a/sci-chemistry/nwchem/nwchem-6.5_p26243-r5.ebuild +++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r6.ebuild @@ -23,7 +23,9 @@ SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src. http://www.nwchem-sw.org/images/Elpa_syncs.patch.gz http://www.nwchem-sw.org/images/Xlmpoles_ifort15.patch.gz http://www.nwchem-sw.org/images/Ifort15_fpp_offload.patch.gz - http://www.nwchem-sw.org/images/Texas_iorb.patch.gz"; + http://www.nwchem-sw.org/images/Texas_iorb.patch.gz + http://www.nwchem-sw.org/images/Dmapp_inc.patch.gz + http://www.nwchem-sw.org/images/Print1e.patch.gz"; LICENSE="ECL-2.0" SLOT="0" @@ -109,13 +111,14 @@ src_unpack() { src_prepare() { pushd "${S}"/src - for p in Util_md_sockets Hbar Tcenxtask Parallelmpi Makefile_gcc4x Bcast_ccsd Elpa_syncs Xlmpoles_ifort15 Ifort15_fpp_offload Texas_iorb + for p in Util_md_sockets Hbar Tcenxtask Parallelmpi Makefile_gcc4x Bcast_ccsd Elpa_syncs Xlmpoles_ifort15 Ifort15_fpp_offload Texas_iorb Dmapp_inc Print1e do epatch "${WORKDIR}"/"${p}.patch" done cd NWints/hondo epatch "${WORKDIR}"/Hnd_giaxyz_noinline.patch popd epatch "${FILESDIR}"/nwchem-6.1.1-nwchemrc.patch + epatch "${FILESDIR}"/nwchem-6.5-icosahedron_zcoord.patch use python && epatch "${FILESDIR}"/nwchem-6.5-python_makefile.patch use doc && epatch "${FILESDIR}"/nwchem-6.3-r1-html_doc.patch
