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authorDonnie Berkholz <dberkholz@gentoo.org>2006-10-05 13:37:01 +0000
committerDonnie Berkholz <dberkholz@gentoo.org>2006-10-05 13:37:01 +0000
commit168a72ab47827bd80abc6bf1db27ed519e5c00f6 (patch)
tree8382762776d5acee7a112e7db04baafc2e92b2a2 /sci-chemistry
parentClean up. (diff)
downloadhistorical-168a72ab47827bd80abc6bf1db27ed519e5c00f6.tar.gz
historical-168a72ab47827bd80abc6bf1db27ed519e5c00f6.tar.bz2
historical-168a72ab47827bd80abc6bf1db27ed519e5c00f6.zip
Clean up.
Package-Manager: portage-2.1.2_pre2
Diffstat (limited to 'sci-chemistry')
-rw-r--r--sci-chemistry/mpqc/Manifest41
-rw-r--r--sci-chemistry/mpqc/files/digest-mpqc-2.2.22
-rw-r--r--sci-chemistry/mpqc/files/digest-mpqc-2.2.32
-rw-r--r--sci-chemistry/mpqc/files/digest-mpqc-2.3.01
-rw-r--r--sci-chemistry/mpqc/files/digest-mpqc-2.3.13
-rw-r--r--sci-chemistry/mpqc/mpqc-2.2.2.ebuild39
-rw-r--r--sci-chemistry/mpqc/mpqc-2.2.3.ebuild47
-rw-r--r--sci-chemistry/mpqc/mpqc-2.3.0.ebuild104
-rw-r--r--sci-chemistry/mpqc/mpqc-2.3.1.ebuild104
9 files changed, 4 insertions, 339 deletions
diff --git a/sci-chemistry/mpqc/Manifest b/sci-chemistry/mpqc/Manifest
index 73ad19381587..acec0754f81d 100644
--- a/sci-chemistry/mpqc/Manifest
+++ b/sci-chemistry/mpqc/Manifest
@@ -1,49 +1,16 @@
-DIST mpqc-2.2.2.tar.gz 2061755
-DIST mpqc-2.2.3.tar.bz2 1615558
-DIST mpqc-2.3.0.tar.bz2 2446415
DIST mpqc-2.3.1.tar.bz2 2521392 RMD160 0e3b395e9ed663b9c3de120fb4f5a00bc40c7e0f SHA1 f89fcbe6e07e90abe02fc21dbce045a2a749f65d SHA256 18f162ca9cb8b3b05372b0ec3d02b4b8a4a7aabfc7b2abead350ddef8f048ecc
-DIST mpqc-man-2.2.2.tar.gz 166450
-DIST mpqc-man-2.2.3.tar.bz2 105008
-EBUILD mpqc-2.2.2.ebuild 1294 RMD160 abf325475760fad9fac0e2aef64e52f2f4faeb60 SHA1 15134400a71ae118380326fd510f0204e8aeaba7 SHA256 90cd6f7e6df8aa2204f18ca563463064bf02efda469b9587ac06e596ed99c4d6
-MD5 bd8e916713f20fe3e5a841e472dc873f mpqc-2.2.2.ebuild 1294
-RMD160 abf325475760fad9fac0e2aef64e52f2f4faeb60 mpqc-2.2.2.ebuild 1294
-SHA256 90cd6f7e6df8aa2204f18ca563463064bf02efda469b9587ac06e596ed99c4d6 mpqc-2.2.2.ebuild 1294
-EBUILD mpqc-2.2.3.ebuild 1348 RMD160 5bcdaafc727f0aff8c289c60db3ef376d8269005 SHA1 f088dd1a4c46a9d54114e5f47340d1e4e8442dbe SHA256 ca55f5ca40b89b8cf6af8f9fe12dc8ab1f59248923a6145e180a7f26273e7d18
-MD5 74e769a88bd40b6804281ca25e1c0dce mpqc-2.2.3.ebuild 1348
-RMD160 5bcdaafc727f0aff8c289c60db3ef376d8269005 mpqc-2.2.3.ebuild 1348
-SHA256 ca55f5ca40b89b8cf6af8f9fe12dc8ab1f59248923a6145e180a7f26273e7d18 mpqc-2.2.3.ebuild 1348
-EBUILD mpqc-2.3.0.ebuild 2537 RMD160 be84f7fa23f5e41bd92985fb5f901da6a4d7c66d SHA1 f038b82b7142435b70a5d1a8bdaeefb8c310f779 SHA256 5d9f5d83e1433c2f41225aa1d068d7cc89f4d3fccc0706022fb397db7598bdcf
-MD5 a3d3bee5554b32ad7b972656eede5f44 mpqc-2.3.0.ebuild 2537
-RMD160 be84f7fa23f5e41bd92985fb5f901da6a4d7c66d mpqc-2.3.0.ebuild 2537
-SHA256 5d9f5d83e1433c2f41225aa1d068d7cc89f4d3fccc0706022fb397db7598bdcf mpqc-2.3.0.ebuild 2537
EBUILD mpqc-2.3.1-r1.ebuild 2448 RMD160 31a0d1c5077e2414a64c5947b966eaee9cd198e2 SHA1 29580ebdb0ff2ca5d5402b64794cb9b89a865071 SHA256 3f26da5e95d285be4aabd3ac5dff2525824916ce625e5fa753668877ea9a5765
MD5 fba5df1068bbb12357bdbfdf66d0568a mpqc-2.3.1-r1.ebuild 2448
RMD160 31a0d1c5077e2414a64c5947b966eaee9cd198e2 mpqc-2.3.1-r1.ebuild 2448
SHA256 3f26da5e95d285be4aabd3ac5dff2525824916ce625e5fa753668877ea9a5765 mpqc-2.3.1-r1.ebuild 2448
-EBUILD mpqc-2.3.1.ebuild 2528 RMD160 625b7ef7957dd2f221f9ec3a08a66581f1dab051 SHA1 34f23650eb55fbc44235bd65d9acdaf6c0bc09fd SHA256 c17684868fb8aa0b97a1abee84192973ce1805e7eab4d7afeb67bfd26b7ddd81
-MD5 bd39fc8b9b7ea5f3cfddec31068ab59f mpqc-2.3.1.ebuild 2528
-RMD160 625b7ef7957dd2f221f9ec3a08a66581f1dab051 mpqc-2.3.1.ebuild 2528
-SHA256 c17684868fb8aa0b97a1abee84192973ce1805e7eab4d7afeb67bfd26b7ddd81 mpqc-2.3.1.ebuild 2528
-MISC ChangeLog 4151 RMD160 3939dedc2d984ec36ad691151692ff9d18616e57 SHA1 1fa2d9deb6ef387c0e69209633a84540e5ea4f6a SHA256 a12ee03d4abff1cee5460b3eeedddda309c804d2461225aa812737be5a3d5a2a
-MD5 ce936d06f0abc11a731265f14a81a9b1 ChangeLog 4151
-RMD160 3939dedc2d984ec36ad691151692ff9d18616e57 ChangeLog 4151
-SHA256 a12ee03d4abff1cee5460b3eeedddda309c804d2461225aa812737be5a3d5a2a ChangeLog 4151
+MISC ChangeLog 4305 RMD160 9e1158904c13eab2191c6662a63e70125c49786d SHA1 2c31059270f8569766d97a9a9ee29213f880bd3c SHA256 7e17bd691baee971362472c5bae7c96804a677516c6475b98b18b718d74eacc8
+MD5 0313f14dd8483d82fae47cb02e812372 ChangeLog 4305
+RMD160 9e1158904c13eab2191c6662a63e70125c49786d ChangeLog 4305
+SHA256 7e17bd691baee971362472c5bae7c96804a677516c6475b98b18b718d74eacc8 ChangeLog 4305
MISC metadata.xml 282 RMD160 539a53475b01291eadb86c8c53a0fbc02b4a34d4 SHA1 7f42dcea44641b8a77ab9644791344ec6ed6c327 SHA256 3c1785eb4ab63774ed3a6b1bddd602ef24cd6795f690bb3289d5a980bca06349
MD5 cf7436fe44a27481d1001082eb06326e metadata.xml 282
RMD160 539a53475b01291eadb86c8c53a0fbc02b4a34d4 metadata.xml 282
SHA256 3c1785eb4ab63774ed3a6b1bddd602ef24cd6795f690bb3289d5a980bca06349 metadata.xml 282
-MD5 ef8f7cc3214e84dfd6bec6d38eacb3a6 files/digest-mpqc-2.2.2 129
-RMD160 c64d3d28a7e28dca50d6dfec3896da2c9f7eb465 files/digest-mpqc-2.2.2 129
-SHA256 6e476007b6bb43d49a3b6ea3faa9966c5993db1a6533a3c4fa76fbb0d000ac71 files/digest-mpqc-2.2.2 129
-MD5 4a8b0c0ea1bc3bafc4302eceff353d0f files/digest-mpqc-2.2.3 131
-RMD160 30931d6bfdd3313f4bbdccdfe1c2eba11a387caf files/digest-mpqc-2.2.3 131
-SHA256 1fead6a0addeb7ea4b67a05dddbb250b76920e612b8db2661fee602f350169a1 files/digest-mpqc-2.2.3 131
-MD5 cdcd9f41ec0e4f8816b9fddf98827723 files/digest-mpqc-2.3.0 64
-RMD160 4ae35f6b7d267a399942757299fef1251094512f files/digest-mpqc-2.3.0 64
-SHA256 621bc9e20c5f2ca9601825d7bb3b6b30498d48b0cc1e6a9493fcd09eade5464c files/digest-mpqc-2.3.0 64
-MD5 308a10c7d0f2c609fbafa25cb03f2f62 files/digest-mpqc-2.3.1 238
-RMD160 4f8ed18eb9b659a3386cb8b5ecd1ddb1f72f30c4 files/digest-mpqc-2.3.1 238
-SHA256 21328cecb0ff0026bef67d043d7af01dce3c9fb60024ce7dac77f8a485672b1a files/digest-mpqc-2.3.1 238
MD5 308a10c7d0f2c609fbafa25cb03f2f62 files/digest-mpqc-2.3.1-r1 238
RMD160 4f8ed18eb9b659a3386cb8b5ecd1ddb1f72f30c4 files/digest-mpqc-2.3.1-r1 238
SHA256 21328cecb0ff0026bef67d043d7af01dce3c9fb60024ce7dac77f8a485672b1a files/digest-mpqc-2.3.1-r1 238
diff --git a/sci-chemistry/mpqc/files/digest-mpqc-2.2.2 b/sci-chemistry/mpqc/files/digest-mpqc-2.2.2
deleted file mode 100644
index 86aa62626884..000000000000
--- a/sci-chemistry/mpqc/files/digest-mpqc-2.2.2
+++ /dev/null
@@ -1,2 +0,0 @@
-MD5 7f5d2e6340aa9eba76a6e37cebc5fb9d mpqc-2.2.2.tar.gz 2061755
-MD5 2602c914c9181e92c77153ce21e13116 mpqc-man-2.2.2.tar.gz 166450
diff --git a/sci-chemistry/mpqc/files/digest-mpqc-2.2.3 b/sci-chemistry/mpqc/files/digest-mpqc-2.2.3
deleted file mode 100644
index 782b4a795964..000000000000
--- a/sci-chemistry/mpqc/files/digest-mpqc-2.2.3
+++ /dev/null
@@ -1,2 +0,0 @@
-MD5 893a104bc6119058a6fe102803d0bdb9 mpqc-2.2.3.tar.bz2 1615558
-MD5 4048680d977d336096e57f7721f21c0e mpqc-man-2.2.3.tar.bz2 105008
diff --git a/sci-chemistry/mpqc/files/digest-mpqc-2.3.0 b/sci-chemistry/mpqc/files/digest-mpqc-2.3.0
deleted file mode 100644
index 228a600a7c47..000000000000
--- a/sci-chemistry/mpqc/files/digest-mpqc-2.3.0
+++ /dev/null
@@ -1 +0,0 @@
-MD5 91da0edb46e0416e730ae871b2ea57fa mpqc-2.3.0.tar.bz2 2446415
diff --git a/sci-chemistry/mpqc/files/digest-mpqc-2.3.1 b/sci-chemistry/mpqc/files/digest-mpqc-2.3.1
deleted file mode 100644
index 976f0297cdc7..000000000000
--- a/sci-chemistry/mpqc/files/digest-mpqc-2.3.1
+++ /dev/null
@@ -1,3 +0,0 @@
-MD5 2f9b4f7487387730d78066a53764f848 mpqc-2.3.1.tar.bz2 2521392
-RMD160 0e3b395e9ed663b9c3de120fb4f5a00bc40c7e0f mpqc-2.3.1.tar.bz2 2521392
-SHA256 18f162ca9cb8b3b05372b0ec3d02b4b8a4a7aabfc7b2abead350ddef8f048ecc mpqc-2.3.1.tar.bz2 2521392
diff --git a/sci-chemistry/mpqc/mpqc-2.2.2.ebuild b/sci-chemistry/mpqc/mpqc-2.2.2.ebuild
deleted file mode 100644
index 5693e7a00c62..000000000000
--- a/sci-chemistry/mpqc/mpqc-2.2.2.ebuild
+++ /dev/null
@@ -1,39 +0,0 @@
-# Copyright 1999-2006 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/mpqc-2.2.2.ebuild,v 1.3 2006/03/15 08:55:45 spyderous Exp $
-
-DESCRIPTION="The Massively Parallel Quantum Chemistry Program"
-HOMEPAGE="http://www.mpqc.org/"
-SRC_URI="mirror://sourceforge/mpqc/${P}.tar.gz
- doc? ( mirror://sourceforge/mpqc/${PN}-man-${PV}.tar.gz )"
-
-LICENSE="GPL-2"
-SLOT="0"
-# Should work on x86, amd64 and ppc, at least
-KEYWORDS="x86 ~ppc amd64"
-IUSE="doc"
-
-DEPEND="sys-devel/flex
- sci-libs/blas
- sci-libs/lapack
- dev-lang/perl"
-
-src_compile() {
- CFLAGS_SAVE=${CFLAGS}; CXXFLAGS_SAVE=${CXXFLAGS}
- myconf="${myconf} --prefix=/usr"
- ./configure ${myconf} || die "configure failed"
- sed -e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS_SAVE}:" \
- -e "s:^FFLAGS =.*$:FFLAGS=${CFLAGS_SAVE}:" \
- -e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS_SAVE}:" \
- lib/LocalMakefile > lib/LocalMakefile.foo
- mv lib/LocalMakefile.foo lib/LocalMakefile
- emake || die "emake failed"
-}
-
-src_install() {
- sed -e "s:^prefix=.*$:prefix=${D}/usr:" lib/LocalMakefile \
- > lib/LocalMakefile.foo
- mv lib/LocalMakefile.foo lib/LocalMakefile
- use doc && doman ${WORKDIR}/${PN}-man-${PV}/man3/*
- make install install_devel install_inc || die "install failed"
-}
diff --git a/sci-chemistry/mpqc/mpqc-2.2.3.ebuild b/sci-chemistry/mpqc/mpqc-2.2.3.ebuild
deleted file mode 100644
index 6b2efe7d22c8..000000000000
--- a/sci-chemistry/mpqc/mpqc-2.2.3.ebuild
+++ /dev/null
@@ -1,47 +0,0 @@
-# Copyright 1999-2006 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/mpqc-2.2.3.ebuild,v 1.4 2006/03/15 08:55:45 spyderous Exp $
-
-inherit fortran
-
-DESCRIPTION="The Massively Parallel Quantum Chemistry Program"
-HOMEPAGE="http://www.mpqc.org/"
-SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2
- doc? ( mirror://sourceforge/mpqc/${PN}-man-${PV}.tar.bz2 )"
-
-LICENSE="GPL-2"
-SLOT="0"
-# Should work on x86, amd64 and ppc, at least
-KEYWORDS="~amd64 ~ppc ~ppc64 ~x86"
-IUSE="doc threads"
-
-DEPEND="sys-devel/flex
- virtual/blas
- virtual/lapack
- dev-lang/perl
- >=sys-apps/sed-4"
-
-src_compile() {
- CFLAGS_SAVE=${CFLAGS}; CXXFLAGS_SAVE=${CXXFLAGS}
- myconf="${myconf} --prefix=/usr"
-
- # only shared will work on ppc64 - bug #62124
- if use ppc64; then
- myconf="${myconf} --enable-shared"
- fi
-
- ./configure \
- $(use_enable threads) \
- ${myconf} || die "configure failed"
- sed -i -e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS_SAVE}:" \
- -e "s:^FFLAGS =.*$:FFLAGS=${CFLAGS_SAVE}:" \
- -e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS_SAVE}:" \
- lib/LocalMakefile
- emake || die "emake failed"
-}
-
-src_install() {
- sed -i -e "s:^prefix=.*$:prefix=${D}/usr:" lib/LocalMakefile
- use doc && doman ${WORKDIR}/${PN}-man-${PV}/man3/*
- make install install_devel install_inc || die "install failed"
-}
diff --git a/sci-chemistry/mpqc/mpqc-2.3.0.ebuild b/sci-chemistry/mpqc/mpqc-2.3.0.ebuild
deleted file mode 100644
index 5a2822f1bdd0..000000000000
--- a/sci-chemistry/mpqc/mpqc-2.3.0.ebuild
+++ /dev/null
@@ -1,104 +0,0 @@
-# Copyright 1999-2006 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/mpqc-2.3.0.ebuild,v 1.4 2006/04/11 16:43:40 markusle Exp $
-
-inherit fortran
-
-DESCRIPTION="The Massively Parallel Quantum Chemistry Program"
-HOMEPAGE="http://www.mpqc.org/"
-SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2"
-
-LICENSE="GPL-2"
-SLOT="0"
-# Should work on x86, amd64 and ppc, at least
-KEYWORDS="~amd64 ~ppc ~ppc64 ~x86"
-IUSE="doc threads tcltk"
-
-DEPEND="sys-devel/flex
- virtual/blas
- virtual/lapack
- dev-lang/perl
- >=sys-apps/sed-4
- tcltk? ( dev-lang/tk )
- doc? ( app-doc/doxygen
- media-gfx/graphviz )"
-
-src_unpack() {
- unpack ${A}
- cd "${S}"
-
- # do not install tkmolrender if not requested
- if ! use tcltk; then
- sed -e "s:.*/bin/molrender/tkmolrender.*::" \
- -e "s:.*\$(INSTALLBINOPT) tkmolrender.*::" \
- -e "s:/bin/rm -f tkmolrender::" \
- -i "./src/bin/molrender/Makefile" \
- || die "failed to disable tkmolrender"
- fi
-}
-
-
-src_compile() {
- CFLAGS_SAVE=${CFLAGS}; CXXFLAGS_SAVE=${CXXFLAGS}
- myconf="${myconf} --prefix=/usr"
-
- # only shared will work on ppc64 - bug #62124
- if use ppc64; then
- myconf="${myconf} --enable-shared"
- fi
-
- econf \
- $(use_enable threads) \
- ${myconf} || die "configure failed"
-
- sed -i -e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS_SAVE}:" \
- -e "s:^FFLAGS =.*$:FFLAGS=${CFLAGS_SAVE}:" \
- -e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS_SAVE}:" \
- lib/LocalMakefile
- emake || die "emake failed"
-}
-
-
-src_test() {
- cd "${S}"/src/bin/mpqc/validate
-
- # we'll only run the small test set, since the
- # medium and large ones take >10h and >24h on my
- # 1.8Ghz P4M
- make check0 || die "failed in test routines"
-}
-
-
-
-src_install() {
- make installroot="${D}" install install_devel install_inc \
- || die "install failed"
-
- dodoc CHANGES CITATION README || die "failed to install docs"
-
- # make extended docs
- if use doc; then
- cd "${S}"/doc
- make all || die "failed to generate documentation"
- doman man/man1/* && doman man/man3/* || \
- die "failed to install man pages"
- dohtml -r html/
- fi
-}
-
-pkg_postinst() {
- echo
- einfo "MPQC can be picky with regard to compilation flags."
- einfo "If during mpqc runs you have trouble converging or "
- einfo "experience oscillations during SCF interations, "
- einfo "consider recompiling with less aggressive CFLAGS/CXXFLAGS."
- einfo "Particularly, replacing -march=pentium4 by -march=pentium3"
- einfo "might help if you encounter problems with correlation "
- einfo "consistent basis sets."
- echo
-}
-
-
-
-
-
diff --git a/sci-chemistry/mpqc/mpqc-2.3.1.ebuild b/sci-chemistry/mpqc/mpqc-2.3.1.ebuild
deleted file mode 100644
index 3e59d4f63913..000000000000
--- a/sci-chemistry/mpqc/mpqc-2.3.1.ebuild
+++ /dev/null
@@ -1,104 +0,0 @@
-# Copyright 1999-2006 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/mpqc-2.3.1.ebuild,v 1.2 2006/09/20 01:15:51 markusle Exp $
-
-inherit fortran
-
-DESCRIPTION="The Massively Parallel Quantum Chemistry Program"
-HOMEPAGE="http://www.mpqc.org/"
-SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2"
-
-LICENSE="GPL-2"
-SLOT="0"
-# Should work on x86, amd64 and ppc, at least
-KEYWORDS="~amd64 ~ppc ~ppc64 ~x86"
-IUSE="doc threads tk"
-
-DEPEND="sys-devel/flex
- virtual/blas
- virtual/lapack
- dev-lang/perl
- >=sys-apps/sed-4
- tk? ( dev-lang/tk )
- doc? ( app-doc/doxygen
- media-gfx/graphviz )"
-
-src_unpack() {
- unpack ${A}
- cd "${S}"
-
- # do not install tkmolrender if not requested
- if ! use tk; then
- sed -e "s:.*/bin/molrender/tkmolrender.*::" \
- -e "s:.*\$(INSTALLBINOPT) tkmolrender.*::" \
- -e "s:/bin/rm -f tkmolrender::" \
- -i "./src/bin/molrender/Makefile" \
- || die "failed to disable tkmolrender"
- fi
-}
-
-
-src_compile() {
- CFLAGS_SAVE=${CFLAGS}; CXXFLAGS_SAVE=${CXXFLAGS}
- myconf="${myconf} --prefix=/usr"
-
- # only shared will work on ppc64 - bug #62124
- if use ppc64; then
- myconf="${myconf} --enable-shared"
- fi
-
- econf \
- $(use_enable threads) \
- ${myconf} || die "configure failed"
-
- sed -i -e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS_SAVE}:" \
- -e "s:^FFLAGS =.*$:FFLAGS=${CFLAGS_SAVE}:" \
- -e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS_SAVE}:" \
- lib/LocalMakefile
- emake || die "emake failed"
-}
-
-
-src_test() {
- cd "${S}"/src/bin/mpqc/validate
-
- # we'll only run the small test set, since the
- # medium and large ones take >10h and >24h on my
- # 1.8Ghz P4M
- make check0 || die "failed in test routines"
-}
-
-
-
-src_install() {
- make installroot="${D}" install install_devel install_inc \
- || die "install failed"
-
- dodoc CHANGES CITATION README || die "failed to install docs"
-
- # make extended docs
- if use doc; then
- cd "${S}"/doc
- make all || die "failed to generate documentation"
- doman man/man1/* && doman man/man3/* || \
- die "failed to install man pages"
- dohtml -r html/
- fi
-}
-
-pkg_postinst() {
- echo
- einfo "MPQC can be picky with regard to compilation flags."
- einfo "If during mpqc runs you have trouble converging or "
- einfo "experience oscillations during SCF interations, "
- einfo "consider recompiling with less aggressive CFLAGS/CXXFLAGS."
- einfo "Particularly, replacing -march=pentium4 by -march=pentium3"
- einfo "might help if you encounter problems with correlation "
- einfo "consistent basis sets."
- echo
-}
-
-
-
-
-